Gaussian 09 GINC-KIMIK2070 CBGUSER 000140856 EM64L-G09RevD.01 15-Jul-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 210.18819999999994 0 1 AuxInfo=1/0/N:14,13,8,12,6,10,7,15,5,11,9,4,3,2,1/CRV:3.3,4.3,7.3,8.2,9.3,10.3,11.3,12.2,15.1/rA:28S1OON2C3CC3C3C3CC3C3CCC2HHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s2s7;s4s6;s3s9;s8s11;s2;s3;s1s4;s6;s6;s7;s8;s10;s10;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14192.inp" -scrdir="/scratch/" chk=000140856.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 000140856 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 32 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 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 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 10 10 11 12 13 13 13 14 14 14 15 9 13 11 14 10 15 6 7 8 10 16 17 9 18 12 19 11 20 21 12 22 23 24 25 26 27 28 1.5928 1.3623 1.4262 1.3622 1.4262 1.4655 1.1741 1.4913 1.395 1.3949 1.5332 1.0983 1.0977 1.3948 1.0849 1.3949 1.0869 1.3949 1.0967 1.0999 1.3949 1.0844 1.0954 1.0954 1.0951 1.0953 1.0953 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 11 10 6 6 7 5 5 5 10 10 16 5 5 9 5 5 12 2 2 7 4 4 4 6 6 20 3 3 9 8 8 11 2 2 2 23 23 24 3 3 3 26 26 27 2 3 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 13 14 15 7 8 8 10 16 17 16 17 17 9 18 18 12 19 19 7 11 11 6 20 21 20 21 21 9 12 12 11 22 22 23 24 25 24 25 25 26 27 28 27 28 28 117.0268 117.0315 114.8349 120.0072 119.9909 120.0019 113.5841 109.2776 109.8775 109.3684 109.1081 105.2929 119.999 116.6978 123.3029 120.001 120.7746 119.2241 119.4571 120.5457 119.9972 109.7201 108.5056 113.0984 108.8709 109.7935 106.7274 120.5529 119.4395 120.0076 119.9934 115.9439 124.0627 111.6474 111.6412 107.0878 112.4361 106.8136 106.8233 111.6284 111.6207 107.1127 112.3821 106.857 106.8587 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A46 A47 1 1 15 15 4 4 2 2 -1 -2 180.6544 estimate D2E/DX2|estimate D2E/DX2 180.9038 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 13 13 9 9 9 14 14 11 11 11 15 15 15 7 7 7 8 8 8 6 6 8 8 6 6 7 7 5 5 5 16 16 16 17 17 17 5 5 18 18 5 5 19 19 2 2 7 7 3 3 9 9 2 2 2 2 2 3 3 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 9 9 13 13 13 11 11 14 14 14 10 10 10 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 12 12 12 12 11 11 11 11 12 12 12 12 7 11 23 24 25 9 12 26 27 28 6 20 21 10 16 17 10 16 17 9 18 9 18 12 19 12 19 4 20 21 4 20 21 4 20 21 2 11 2 11 11 22 11 22 3 12 3 12 8 22 8 22 -0.0567 179.9994 63.402 -63.412 179.9908 -179.9952 0.0222 63.3353 -63.3754 179.981 -119.7201 121.4444 3.2335 89.9963 -147.5885 -32.5278 -89.9488 32.4664 147.5271 -179.9532 -0.1347 -0.0081 179.8104 179.9478 -0.2546 0.0027 179.8002 60.8584 179.4684 -64.0262 -61.5066 57.1034 173.6088 -176.1938 -57.5838 58.9216 -179.9402 0.004 0.2539 -179.8019 0.0067 179.9659 -179.7939 0.1652 -0.0335 179.949 -179.9771 0.0054 179.9719 0.0162 -0.0108 -179.9665 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 137 168 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 28 28 28 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= 7260 NPrTT= 36399 LenC2= 6610 LenP2D= 21839. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 4.22D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00124 0.00340 0.00866 0.01077 0.01345 0.01354 0.01640 0.02154 0.02156 0.02157 0.02157 0.02159 0.02162 0.02163 0.02164 0.02191 0.02192 0.04121 0.04704 0.05586 0.05774 0.08427 0.09425 0.10023 0.10121 0.10711 0.10720 0.11193 0.11681 0.12947 0.14056 0.14766 0.15841 0.16000 0.16000 0.16001 0.16002 0.16005 0.16046 0.16070 0.21808 0.22356 0.22474 0.23601 0.23633 0.24651 0.24928 0.25007 0.25117 0.28021 0.31648 0.33202 0.33775 0.33879 0.33963 0.34016 0.34117 0.34194 0.34201 0.34203 0.34233 0.34491 0.35193 0.35325 0.35437 0.35893 0.38536 0.41548 0.42339 0.44011 0.46220 0.46473 0.46679 0.49599 0.52059 0.52567 0.57127 1.08697 RFO step: Lambda=-1.32805985D-08. 1 2 3 0.00119865 0.00000147 0.00000015 0.00011687 0.00000002 0.00000001 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 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 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 3.09375 2.64548 2.76488 2.64345 2.76789 2.69763 2.27512 2.87223 2.68705 2.66413 2.95137 2.08893 2.09194 2.66591 2.07045 2.67506 2.07066 2.70899 2.09536 2.09386 2.66640 2.06689 2.09404 2.09408 2.07814 2.09306 2.09337 2.07811 2.04580 2.04269 3.14054 2.09531 2.11615 2.07127 1.98024 1.93319 1.92969 1.88737 1.85734 1.87122 2.11624 2.07798 2.08894 2.10764 2.09278 2.08275 2.17944 2.01729 2.08644 1.96954 1.89931 1.90258 1.90617 1.90696 1.87705 2.02075 2.18305 2.07938 2.10538 2.08028 2.09753 1.94486 1.94495 1.83232 1.91168 1.91431 1.91423 1.94389 1.94432 1.83104 1.91216 1.91575 1.91520 3.14321 3.14570 -0.00404 -3.14001 1.07321 -1.06799 -3.13896 -3.13349 0.01283 1.06185 -1.07884 3.13332 -1.67722 2.48723 0.44481 1.53312 -2.62365 -0.55192 -1.57566 0.55076 2.62249 -3.10407 0.04649 0.00555 -3.12708 3.10108 -0.03311 -0.00814 3.14086 1.15595 -3.01239 -0.96361 -0.99581 1.11903 -3.11537 -3.00133 -0.88649 1.16230 -3.13494 0.00082 -0.00236 3.13339 0.00438 -3.13606 3.13861 -0.00183 -0.00553 3.13162 3.14137 -0.00466 3.13883 -0.00393 0.00212 -3.14064 -0.00003 -0.00002 0.00001 -0.00003 0.00000 -0.00002 -0.00006 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00004 0.00001 -0.00004 0.00002 -0.00005 -0.00003 0.00001 0.00002 0.00001 0.00005 0.00001 -0.00001 0.00001 0.00000 0.00003 0.00000 -0.00004 0.00000 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00001 -0.00002 -0.00002 0.00001 -0.00003 -0.00002 -0.00163 -0.00001 0.00002 -0.00001 -0.00002 0.00002 0.00002 -0.00001 0.00001 -0.00003 0.00000 -0.00006 0.00006 -0.00001 0.00003 -0.00002 -0.00003 0.00003 0.00001 0.00000 0.00002 0.00008 -0.00001 -0.00003 -0.00005 0.00003 -0.00003 0.00000 0.00001 -0.00007 0.00007 -0.00002 -0.00002 -0.00001 0.00009 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 0.00009 -0.00002 -0.00002 0.00029 0.00044 -0.00004 -0.00004 0.00006 -0.00002 0.00002 0.00003 0.00003 -0.00001 -0.00009 -0.00005 -0.00120 -0.00120 -0.00119 0.00010 0.00009 0.00008 0.00009 0.00008 0.00007 -0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00004 -0.00003 -0.00012 -0.00005 -0.00004 -0.00013 -0.00002 -0.00001 -0.00010 0.00001 0.00002 0.00002 0.00002 0.00001 0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00005 0.00000 0.00005 -0.00001 0.00004 0.00005 0.00001 -0.00001 0.00002 -0.00002 -0.00003 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00004 -0.00002 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00003 -0.00037 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00003 -0.00001 -0.00002 -0.00002 -0.00003 -0.00003 0.00001 0.00005 0.00003 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00002 -0.00003 0.00002 0.00000 0.00001 0.00002 -0.00001 -0.00003 0.00000 0.00000 0.00002 0.00002 -0.00001 0.00001 -0.00004 -0.00004 -0.00001 0.00002 0.00001 0.00004 0.00001 -0.00001 0.00002 0.00000 0.00022 0.00024 0.00025 -0.00042 -0.00042 -0.00042 -0.00040 -0.00040 -0.00040 0.00002 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00002 0.00003 -0.00026 -0.00031 -0.00025 -0.00025 -0.00029 -0.00023 -0.00027 -0.00031 -0.00025 -0.00003 -0.00003 0.00000 0.00000 -0.00002 -0.00001 -0.00003 -0.00002 0.00001 0.00003 0.00000 0.00003 0.00003 0.00001 0.00000 -0.00001 -0.00009 -0.00004 0.00006 -0.00005 0.00005 0.00000 -0.00002 -0.00001 0.00003 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00003 0.00000 0.00000 -0.00002 0.00003 -0.00002 0.00001 -0.00002 -0.00002 0.00001 -0.00002 -0.00002 0.00001 0.00000 -0.00005 -0.00200 -0.00003 0.00003 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00002 -0.00002 0.00001 -0.00006 0.00005 -0.00001 0.00004 -0.00003 -0.00001 0.00002 -0.00001 -0.00002 -0.00001 0.00005 0.00000 0.00001 -0.00003 0.00003 -0.00003 0.00001 0.00001 -0.00007 0.00006 -0.00004 -0.00005 0.00001 0.00009 0.00000 0.00000 -0.00003 -0.00005 -0.00001 0.00008 0.00000 0.00001 0.00027 0.00045 -0.00007 -0.00008 0.00005 0.00001 0.00003 0.00007 0.00005 -0.00002 -0.00007 -0.00005 -0.00098 -0.00095 -0.00095 -0.00032 -0.00033 -0.00034 -0.00031 -0.00032 -0.00033 0.00001 -0.00002 0.00000 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00031 -0.00034 -0.00036 -0.00030 -0.00033 -0.00036 -0.00029 -0.00032 -0.00035 -0.00002 -0.00001 0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00003 0.00002 0.00000 -0.00001 3.09365 2.64545 2.76495 2.64340 2.76794 2.69763 2.27510 2.87223 2.68708 2.66413 2.95139 2.08894 2.09194 2.66591 2.07045 2.67508 2.07066 2.70899 2.09534 2.09389 2.66639 2.06690 2.09401 2.09406 2.07815 2.09304 2.09335 2.07813 2.04581 2.04264 3.13854 2.09529 2.11618 2.07126 1.98021 1.93319 1.92971 1.88738 1.85736 1.87120 2.11625 2.07792 2.08899 2.10763 2.09282 2.08271 2.17943 2.01731 2.08643 1.96952 1.89930 1.90263 1.90616 1.90697 1.87703 2.02077 2.18301 2.07939 2.10539 2.08021 2.09759 1.94481 1.94490 1.83233 1.91176 1.91430 1.91423 1.94386 1.94427 1.83102 1.91225 1.91575 1.91520 3.14349 3.14615 -0.00411 -3.14009 1.07326 -1.06799 -3.13893 -3.13342 0.01288 1.06183 -1.07891 3.13327 -1.67820 2.48628 0.44387 1.53280 -2.62398 -0.55226 -1.57597 0.55044 2.62216 -3.10406 0.04647 0.00555 -3.12711 3.10109 -0.03311 -0.00812 3.14087 1.15565 -3.01273 -0.96397 -0.99611 1.11870 -3.11572 -3.00162 -0.88681 1.16195 -3.13496 0.00081 -0.00235 3.13342 0.00436 -3.13606 3.13860 -0.00183 -0.00554 3.13164 3.14135 -0.00465 3.13886 -0.00391 0.00212 -3.14065 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000065 0.000008 0.007459 0.001199 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.112138e-08 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 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 10 10 11 12 13 13 13 14 14 14 15 9 13 11 14 10 15 6 7 8 10 16 17 9 18 12 19 11 20 21 12 22 23 24 25 26 27 28 1.6371 1.3999 1.4631 1.3989 1.4647 1.4275 1.2039 1.5199 1.4219 1.4098 1.5618 1.1054 1.107 1.4107 1.0956 1.4156 1.0957 1.4335 1.1088 1.108 1.411 1.0938 1.1081 1.1081 1.0997 1.1076 1.1078 1.0997 -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|-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 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 9 11 10 6 6 7 5 5 5 10 10 16 5 5 9 5 5 12 2 2 7 4 4 4 6 6 20 3 3 9 8 8 11 2 2 2 23 23 24 3 3 3 26 26 27 2 3 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 13 14 15 7 8 8 10 16 17 16 17 17 9 18 18 12 19 19 7 11 11 6 20 21 20 21 21 9 12 12 11 22 22 23 24 25 24 25 25 26 27 28 27 28 28 117.2158 117.0376 179.94 120.0525 121.2465 118.675 113.4594 110.7636 110.5634 108.1384 106.4177 107.2128 121.2514 119.0593 119.6873 120.7587 119.9072 119.3327 124.8728 115.5823 119.5441 112.8462 108.8224 109.0098 109.2154 109.2605 107.5473 115.7802 125.0795 119.1398 120.6292 119.1913 120.1794 111.432 111.4376 104.9842 109.531 109.6816 109.6772 111.3767 111.4012 104.9107 109.5588 109.7642 109.7326 -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 A46 1 15 4 2 -1 180.0928 -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 13 13 9 9 9 14 14 11 11 11 15 15 15 7 7 7 8 8 8 6 6 8 8 6 6 7 7 5 5 5 16 16 16 17 17 17 5 5 18 18 5 5 19 19 2 2 7 7 3 3 9 2 2 2 2 2 3 3 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 9 9 13 13 13 11 11 14 14 14 10 10 10 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 12 12 12 12 11 11 11 11 12 12 12 7 11 23 24 25 9 12 26 27 28 6 20 21 10 16 17 10 16 17 9 18 9 18 12 19 12 19 4 20 21 4 20 21 4 20 21 2 11 2 11 11 22 11 22 3 12 3 12 8 22 8 -0.2315 -179.9091 61.4906 -61.1916 -179.8493 -179.536 0.7353 60.8395 -61.8128 179.5258 -96.0977 142.508 25.4859 87.8413 -150.3239 -31.6225 -90.2785 31.5563 150.2577 -177.8499 2.6638 0.3179 -179.1684 177.6789 -1.897 -0.4662 179.9579 66.2312 -172.5975 -55.2105 -57.0556 64.1157 -178.4973 -171.9633 -50.792 66.595 -179.6186 0.0471 -0.1355 179.5302 0.2508 -179.6829 179.8291 -0.1046 -0.3169 179.4288 179.9871 -0.2671 179.8417 -0.2252 0.1214 -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 0 210.18819999999994 AuxInfo=1/0/N:14,13,8,12,6,10,7,15,5,11,9,4,3,2,1/CRV:3.3,4.3,7.3,8.2,9.3,10.3,11.3,12.2,15.1/rA:28S1OON2C3CC3C3C3CC3C3CCC2HHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s2s7;s4s6;s3s9;s8s11;s2;s3;s1s4;s6;s6;s7;s8;s10;s10;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.244803 0.000000 6.317627 2.779686 0.000000 2.766788 6.105186 6.326305 0.000000 4.530652 3.655433 4.151797 2.970148 0.000000 4.686514 4.881152 5.643083 2.452449 1.491292 0.000000 4.968068 2.381214 3.663848 4.003993 1.394951 2.500115 0.000000 4.581416 4.152053 3.655167 3.194342 1.394857 2.499828 2.416068 0.000000 5.412957 1.362295 2.394383 4.962264 2.415984 3.781769 1.394802 2.789799 0.000000 3.645683 5.603147 6.411774 1.465481 2.530633 1.533166 3.359520 3.358816 4.587590 0.000000 5.455529 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6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74106 1.22734 0.97770 1.00855 1.09058 0.81777 1.80560 1.79935 1.79131 0.20988 0.21119 0.21315 0.78910 0.70380 0.59634 0.83882 0.69547 0.31520 1.13221 0.85946 0.93988 0.88223 1.21073 1.01815 1.24362 0.37947 0.15485 0.40285 1.13221 0.85947 0.93960 0.88079 1.14132 1.05120 1.28060 0.31364 0.18453 0.43878 1.15952 0.83053 0.87863 0.63450 1.00537 0.95209 1.05788 0.26148 0.04402 0.06126 1.17430 0.81391 0.75263 0.36613 0.88515 0.91416 0.82342 -0.08540 -0.22577 0.05658 1.17420 0.81414 0.72416 0.67013 0.87484 0.93215 0.89787 0.08821 0.23031 0.16785 1.17424 0.81396 0.74303 0.54841 0.89510 0.93033 0.84700 0.16100 0.21774 0.25868 1.17432 0.81397 0.74760 0.55194 0.90175 0.91396 0.82650 0.15976 0.10963 0.25067 1.17430 0.81390 0.77294 0.25666 0.86999 0.89227 0.83179 0.07530 -0.08490 0.14462 1.17433 0.81416 0.73896 0.65189 0.93833 0.75525 0.94650 0.17607 0.07378 0.17133 1.17430 0.81393 0.77222 0.27374 0.80650 0.92071 0.86851 0.05262 -0.05962 0.15153 1.17426 0.81406 0.74722 0.51591 0.90160 0.93082 0.83141 0.06696 0.15850 0.21960 1.17427 0.81429 0.74864 0.67870 0.96836 0.73371 0.96579 0.21489 0.07166 0.19081 1.17428 0.81429 0.74876 0.67844 0.97545 0.72973 0.96238 0.22840 0.06573 0.18581 1.17459 0.81380 0.82041 0.49825 0.82083 0.77434 0.97545 0.21154 0.18126 0.09482 0.51553 0.25371 0.51640 0.27103 0.52023 0.22238 0.52019 0.23221 0.51779 0.23877 0.51670 0.25517 0.51934 0.22789 0.51699 0.26226 0.51702 0.26205 0.51625 0.23020 0.51653 0.25941 0.51680 0.26293 0.51653 0.23213 -0.1864 2.0222 1.7421 2.6757 -100.7173 -77.8155 -98.7438 -11.2968 -3.0012 -5.1692 -8.2918 14.6101 -6.3183 -11.2968 -3.0012 -5.1692 62.2954 31.3125 51.5438 56.9490 11.2761 37.5298 24.9271 12.8298 12.3989 -4.7252 -3377.9836 -1221.1604 -913.1828 -205.3526 -161.4452 -62.3934 -87.5326 -165.3077 -63.0746 -667.0492 -735.5784 -360.8887 -36.8281 -73.7455 -20.3308 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 0 210.18819999999994 AuxInfo=1/0/N:14,13,8,12,6,10,7,15,5,11,9,4,3,2,1/CRV:3.3,4.3,7.3,8.2,9.3,10.3,11.3,12.2,15.1/rA:28S1OON2C3CC3C3C3CC3C3CCC2HHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s2s7;s4s6;s3s9;s8s11;s2;s3;s1s4;s6;s6;s7;s8;s10;s10;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.136950 0.000000 7.560507 2.646434 0.000000 2.841077 6.326325 6.583919 0.000000 5.254872 3.779520 4.251559 3.098486 0.000000 5.082184 5.040335 5.770201 2.491641 1.519921 0.000000 6.331037 2.491658 3.698519 4.129896 1.421924 2.548856 0.000000 4.788627 4.227793 3.768818 3.384502 1.409799 2.553567 2.435818 0.000000 6.915431 1.399930 2.399190 5.126892 2.468486 3.854021 1.410740 2.830464 0.000000 4.268599 5.741003 6.519078 1.427523 2.576700 1.561796 3.402724 3.431629 4.642791 0.000000 6.554823 2.397492 1.398855 5.302564 2.855468 4.374808 2.457564 2.455615 1.433534 5.171732 0.000000 5.524116 3.694809 2.493278 4.541203 2.456152 3.855676 2.816248 1.415580 2.452720 4.662557 1.411000 0.000000 8.816907 1.463114 4.109196 6.682739 4.301102 5.240097 2.879268 5.119696 2.444180 5.842548 3.735682 4.896064 0.000000 7.653213 4.110875 1.464702 7.181666 5.142596 6.634883 4.899143 4.294803 3.736644 7.358692 2.442317 2.879540 5.573302 0.000000 1.637141 7.009734 6.871780 1.203941 3.906862 3.543378 4.983809 3.788055 5.782182 2.631463 5.694971 4.779448 7.529368 7.249975 0.000000 4.976449 5.872666 6.280670 2.717266 2.173331 1.105415 3.417392 2.717330 4.608725 2.176252 4.892498 4.112397 6.182883 6.972271 3.575921 0.000000 6.110708 5.082235 6.236001 3.394746 2.172004 1.107007 2.699142 3.415585 4.090814 2.154527 4.880125 4.598021 5.001954 7.243859 4.527420 1.780912 0.000000 6.937193 2.760809 4.570745 4.468471 2.176163 2.739236 1.095636 3.425779 2.172932 3.451521 3.451411 3.911843 2.549393 5.867131 5.470172 3.726588 2.479570 0.000000 4.194823 5.323001 4.660514 3.171687 2.174544 2.766972 3.433617 1.095746 3.926164 3.515414 3.441194 2.173533 6.194661 4.939321 3.359855 2.526079 3.753072 4.336307 0.000000 4.743859 6.663023 7.583650 2.070910 3.513660 2.192848 4.303933 4.405945 5.620990 1.108816 6.223084 5.699683 6.608019 8.438168 3.168430 2.529087 2.415383 4.167748 4.368966 0.000000 4.747267 5.240537 6.310261 2.072672 2.790487 2.192848 3.160271 3.796454 4.327745 1.108023 5.044602 4.812814 5.197752 7.277927 3.170080 3.090934 2.521440 3.027772 4.136348 1.788299 0.000000 5.560730 4.572430 2.771953 5.114402 3.438315 4.722429 3.909893 2.170356 3.449509 5.463455 2.176892 1.093751 5.867480 2.560797 5.119152 4.806408 5.541895 5.005462 2.485817 6.483924 5.698353 0.000000 9.108157 2.133884 4.638702 6.781943 4.219974 4.994249 2.867892 5.166761 2.771172 5.789341 4.105804 5.122708 1.108116 6.080024 7.725135 5.870265 4.567834 2.345732 6.196977 6.445893 5.264762 6.131073 0.000000 8.345842 2.133969 4.637635 6.159170 4.221208 4.977882 2.866809 5.171287 2.769144 5.300791 4.105425 5.125693 1.108138 6.076725 7.027719 6.014556 4.749028 2.349109 6.202032 6.024785 4.507937 6.134377 1.810232 0.000000 9.769316 2.045011 4.503051 7.722398 5.369495 6.339657 3.951425 6.101750 3.320315 6.909710 4.442281 5.721555 1.099703 5.926939 8.533395 7.277530 6.084764 3.643131 7.190097 7.668643 6.215689 6.617395 1.805021 1.804990 0.000000 6.894839 4.635104 2.134195 6.766344 5.183434 6.611053 5.119136 4.212306 4.099144 7.140853 2.763229 2.864034 6.073323 1.107601 6.674401 6.927430 7.347660 6.126399 4.724192 8.235142 7.074566 2.357638 6.655336 6.401694 6.497217 0.000000 7.810073 4.640192 2.134623 7.350344 5.195193 6.637179 5.130922 4.218909 4.108780 7.524001 2.770601 2.868372 6.079676 1.107765 7.416722 6.816687 7.245761 6.136338 4.729779 8.561953 7.591842 2.356033 6.412188 6.660062 6.501427 1.809816 0.000000 8.628508 4.506077 2.045382 8.194921 6.124794 7.634237 5.725020 5.362156 4.444398 8.341546 3.318285 3.951610 5.927660 1.099690 8.262326 8.019525 8.186395 6.616052 6.036166 9.426583 8.182141 3.654581 6.504451 6.498884 6.086800 1.805504 1.805288 0.000000 0.7250955 0.2655849 0.2132655 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= 177 177 177 178 178 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 7260 NPrTT= 36399 LenC2= 6489 LenP2D= 21289. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 4.99D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 177 177 177 177 178 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1029.01679910758 -1028.96830901441 0.048490093164 -1029.13839784153 -0.170088827120 -1029.20013634317 -0.061738501633 -1029.24353272111 -0.043396377944 -1029.24859453160 -0.005061810489 -1029.24921216116 -0.000617629556 -1029.24931186682 -0.000099705662 -1029.24931404220 -0.000002175382 -1029.24938388580 -0.000069843600 -1029.24938368943 0.000000196370 -1029.24938416189 -0.000000472464 -1029.24938424883 -0.000000086940 -1029.24938425822 -0.000000009388 -1029.24938425970 -0.000000001475 -1029.24938425988 -0.000000000181 -1029.24938425992 -0.000000000040 -1029.24938426 17 1.026439987405e+03 -4.531664043866e+03 1.419559301042e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136812. IVT= 122382 IEndB= 122382 NGot= 402653184 MDV= 257682093 LenX= 257682093 LenY= 257647796 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.33164265e-02 7.95609396e-01 6.85398387e-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 16 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.002391928 -0.008967412 -0.022623411 0.033091190 -0.007652958 -0.014077037 0.028641201 0.014542390 -0.019172985 -0.013382786 0.043553417 0.094543872 -0.007900135 -0.002376290 0.006872219 -0.004030796 0.005956018 0.010960516 -0.010672923 -0.004179705 0.005859370 -0.003240207 -0.003262578 0.003926835 -0.013423528 0.020722176 -0.000923163 -0.002808617 0.023003674 0.029471080 -0.002755153 -0.023417032 0.008884252 -0.016068938 -0.002363110 0.008512421 0.009656867 0.014146998 -0.009645932 0.014904475 -0.012090129 -0.003796918 0.007392865 -0.059965478 -0.104947937 -0.004447716 -0.003323527 0.002863685 -0.001723185 0.007514167 -0.001076324 0.003085464 0.005232025 -0.002601939 -0.004932259 -0.001519634 0.002897517 -0.005800521 0.001710037 0.003193441 0.001967543 -0.001724774 -0.006031926 0.006384143 -0.003923577 -0.001992575 -0.005872647 0.004164195 0.006395426 -0.009422796 0.001865279 -0.000605648 0.005898608 -0.001826936 -0.002462743 -0.007715545 -0.005532928 0.001160904 -0.004165756 -0.003355469 0.008003442 0.004949224 0.003071162 -0.003586442 0.104947937 0.020137314 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1029.29306392335 -1029.29309161083 -0.000027687483 -1029.29309114128 0.000000469550 -1029.29309196228 -0.000000821003 -1029.29309199023 -0.000000027949 -1029.29309200592 -0.000000015686 -1029.29309200648 -0.000000000555 -1029.29309200662 -0.000000000149 -1029.29309200660 0.000000000023 -1029.29309200660 -0.000000000001 -1029.29309201 10 1.025195016087e+03 -4.440712123176e+03 1.374869711396e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136812. IVT= 122382 IEndB= 122382 NGot= 402653184 MDV= 257682093 LenX= 257682093 LenY= 257647796 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= 17020 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 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 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 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74106 1.22733 0.97767 1.00921 1.08753 0.82815 1.80277 1.78965 1.80290 0.21072 0.21339 0.21071 0.74692 0.57546 0.74836 0.79458 0.33822 0.80018 1.13234 0.85933 0.94783 0.90175 1.16375 1.00065 1.26205 0.36702 0.17122 0.43500 1.13234 0.85934 0.94786 0.90023 1.09940 1.04531 1.28173 0.30709 0.21154 0.45386 1.15910 0.83118 0.84318 0.48288 1.05078 1.00589 1.05020 0.27504 -0.23907 0.28270 1.17436 0.81401 0.75127 0.39100 0.87473 0.90873 0.80850 -0.12562 -0.25326 0.11745 1.17427 0.81417 0.72301 0.69992 0.86666 0.93215 0.87573 0.09703 0.23367 0.14939 1.17429 0.81402 0.74141 0.56138 0.88729 0.92652 0.83008 0.12515 0.21399 0.27213 1.17436 0.81403 0.74753 0.56791 0.89948 0.91214 0.80885 0.16027 0.08133 0.25049 1.17440 0.81393 0.77031 0.32381 0.84654 0.87549 0.82324 0.05885 -0.07844 0.16974 1.17432 0.81432 0.73697 0.62122 0.93364 0.77402 0.93167 0.15358 0.08977 0.15347 1.17440 0.81396 0.77000 0.33928 0.79195 0.91238 0.84203 0.03242 -0.04938 0.17507 1.17431 0.81411 0.74636 0.52529 0.89207 0.92934 0.81693 0.04925 0.15374 0.23923 1.17435 0.81431 0.74820 0.68694 0.97390 0.70286 0.95895 0.22331 0.06414 0.19025 1.17435 0.81431 0.74839 0.68791 0.96224 0.70864 0.96445 0.22173 0.06450 0.19251 1.17457 0.81429 0.80007 0.63671 0.79217 0.95803 0.78884 0.21109 0.13211 0.21972 0.51174 0.25505 0.51189 0.27455 0.51614 0.24134 0.51531 0.24901 0.51089 0.25112 0.51006 0.24692 0.51544 0.23976 0.51176 0.27002 0.51189 0.27118 0.51275 0.23850 0.51141 0.26575 0.51164 0.26902 0.51297 0.24032 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 S O O N C C C C C C C C C C C H H H H H H H H H H H H H 0.095189 -0.240943 -0.238706 0.258114 0.538826 -0.566006 -0.546252 -0.416385 0.222129 -0.382977 0.197899 -0.340632 -0.537203 -0.539027 -0.527596 0.233206 0.213558 0.242519 0.235685 0.237996 0.243023 0.244805 0.218217 0.216935 0.248744 0.222837 0.219338 0.246707 0.00000 4.27393253e-01 1.45404150e+00 5.71228876e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0863 3.6958 1.4519 4.1167 -105.5689 -82.1396 -97.7962 -18.7531 -5.4177 -4.8558 -10.4006 13.0286 -2.6280 -18.7531 -5.4177 -4.8558 157.7608 104.6721 -2.6335 101.2959 65.9990 21.9938 35.6560 28.8278 -0.9870 2.9800 -4650.3674 -1823.3263 -444.4053 -752.3906 -111.8320 -487.4372 -96.9555 -42.2860 -75.6952 -1017.9316 -819.1167 -387.8827 -62.4537 -54.9289 -150.3671 0 -1029.293092 3.111E-9 1.834E-4 -7.7326166,9.6864808,-1.9538642,-13.9425064,-4.027944,-3.6101524 C01 [X(C11H13N1O2S1)] 0.4273933 1.4540415 0.5712289 @ 0.000010096 0.000024872 0.000014567 -0.000019957 -0.000013554 0.000009847 -0.000020545 0.000009706 0.000006358 -0.000965047 0.000465830 -0.000850361 -0.000009300 -0.000008642 0.000005302 0.000001869 0.000001544 -0.000001975 0.000011493 0.000001451 -0.000006668 -0.000007441 0.000004216 0.000007257 0.000016103 0.000010978 -0.000011058 0.000434303 -0.000250410 0.000391053 0.000016260 -0.000007343 -0.000005779 0.000019127 0.000003374 -0.000009148 -0.000010710 0.000012884 0.000000298 -0.000007682 -0.000008750 0.000001740 0.000524094 -0.000244818 0.000457734 -0.000000011 -0.000001907 0.000004648 0.000001881 -0.000001870 0.000004934 -0.000004833 0.000001945 0.000000413 0.000004097 -0.000004653 -0.000000202 -0.000000519 -0.000004434 0.000000492 -0.000004410 0.000003030 -0.000002044 -0.000002211 -0.000003640 0.000001720 0.000002101 -0.000002928 -0.000001554 0.000001173 -0.000003141 -0.000001123 0.000000634 0.000004759 -0.000003388 0.000002655 0.000004512 -0.000004133 0.000003110 0.000005795 -0.000003602 0.000003671 0.000001195 -0.000005329 210.18819999999994 AuxInfo=1/0/N:14,13,8,12,6,10,7,15,5,11,9,4,3,2,1/CRV:3.3,4.3,7.3,8.2,9.3,10.3,11.3,12.2,15.1/rA:28S1OON2C3CC3C3C3CC3C3CCC2HHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s2s7;s4s6;s3s9;s8s11;s2;s3;s1s4;s6;s6;s7;s8;s10;s10;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000140856 EM64L-G09RevD.01 15-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C11H13NO2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 210.18819999999994 0 1 AuxInfo=1/0/N:14,13,8,12,6,10,7,15,5,11,9,4,3,2,1/CRV:3.3,4.3,7.3,8.2,9.3,10.3,11.3,12.2,15.1/rA:28S1OON2C3CC3C3C3CC3C3CCC2HHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s2s7;s4s6;s3s9;s8s11;s2;s3;s1s4;s6;s6;s7;s8;s10;s10;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14956.inp" -scrdir="/scratch/" chk=000140856-Freq.chk nprocshared=4 mem=3GB #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 000140856 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 32 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 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 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000989 0.000184 0.136815 0.031926 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.656694e-04 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1011.3543413845 184 424 184 59 59 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 28 28 28 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 0 210.18819999999994 AuxInfo=1/0/N:14,13,8,12,6,10,7,15,5,11,9,4,3,2,1/CRV:3.3,4.3,7.3,8.2,9.3,10.3,11.3,12.2,15.1/rA:28S1OON2C3CC3C3C3CC3C3CCC2HHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s2s7;s4s6;s3s9;s8s11;s2;s3;s1s4;s6;s6;s7;s8;s10;s10;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.136949 0.000000 7.560506 2.646435 0.000000 2.841076 6.326325 6.583919 0.000000 5.254871 3.779520 4.251559 3.098486 0.000000 5.082184 5.040335 5.770201 2.491641 1.519921 0.000000 6.331037 2.491657 3.698518 4.129897 1.421925 2.548857 0.000000 4.788627 4.227793 3.768818 3.384502 1.409800 2.553568 2.435818 0.000000 6.915430 1.399930 2.399190 5.126892 2.468486 3.854021 1.410740 2.830464 0.000000 4.268599 5.741002 6.519078 1.427524 2.576700 1.561795 3.402724 3.431629 4.642790 0.000000 6.554823 2.397492 1.398855 5.302564 2.855468 4.374808 2.457563 2.455614 1.433534 5.171731 0.000000 5.524116 3.694810 2.493278 4.541203 2.456152 3.855676 2.816248 1.415579 2.452720 4.662556 1.411001 0.000000 8.816907 1.463113 4.109195 6.682740 4.301102 5.240098 2.879268 5.119696 2.444180 5.842547 3.735682 4.896063 0.000000 7.653213 4.110876 1.464702 7.181667 5.142596 6.634884 4.899143 4.294803 3.736644 7.358692 2.442317 2.879540 5.573302 0.000000 1.637140 7.009734 6.871781 1.203940 3.906861 3.543378 4.983810 3.788055 5.782182 2.631464 5.694971 4.779448 7.529368 7.249975 0.000000 4.976449 5.872666 6.280670 2.717266 2.173331 1.105415 3.417393 2.717330 4.608725 2.176252 4.892498 4.112397 6.182883 6.972271 3.575920 0.000000 6.110708 5.082235 6.236001 3.394746 2.172004 1.107008 2.699142 3.415586 4.090814 2.154527 4.880125 4.598021 5.001954 7.243860 4.527420 1.780912 0.000000 6.937192 2.760809 4.570745 4.468472 2.176163 2.739237 1.095636 3.425779 2.172932 3.451520 3.451411 3.911843 2.549393 5.867131 5.470172 3.726588 2.479570 0.000000 4.194823 5.323001 4.660514 3.171687 2.174543 2.766972 3.433617 1.095746 3.926164 3.515414 3.441194 2.173533 6.194661 4.939322 3.359855 2.526079 3.753072 4.336307 0.000000 4.743858 6.663023 7.583649 2.070910 3.513660 2.192848 4.303933 4.405945 5.620990 1.108816 6.223084 5.699683 6.608019 8.438168 3.168430 2.529087 2.415383 4.167748 4.368965 0.000000 4.747266 5.240537 6.310261 2.072672 2.790486 2.192848 3.160271 3.796454 4.327745 1.108022 5.044603 4.812813 5.197752 7.277927 3.170079 3.090934 2.521440 3.027772 4.136348 1.788298 0.000000 5.560730 4.572429 2.771953 5.114402 3.438315 4.722429 3.909893 2.170356 3.449509 5.463454 2.176892 1.093751 5.867479 2.560797 5.119152 4.806408 5.541895 5.005461 2.485817 6.483924 5.698353 0.000000 9.108156 2.133883 4.638702 6.781943 4.219974 4.994249 2.867891 5.166761 2.771171 5.789340 4.105803 5.122707 1.108117 6.080024 7.725135 5.870265 4.567833 2.345732 6.196977 6.445893 5.264762 6.131072 0.000000 8.345841 2.133969 4.637635 6.159170 4.221208 4.977882 2.866809 5.171287 2.769143 5.300790 4.105424 5.125692 1.108138 6.076725 7.027719 6.014555 4.749028 2.349109 6.202031 6.024785 4.507937 6.134376 1.810232 0.000000 9.769315 2.045011 4.503050 7.722398 5.369495 6.339657 3.951425 6.101750 3.320315 6.909709 4.442280 5.721554 1.099703 5.926938 8.533395 7.277530 6.084764 3.643131 7.190097 7.668642 6.215689 6.617395 1.805022 1.804990 0.000000 6.894839 4.635104 2.134195 6.766344 5.183433 6.611053 5.119136 4.212306 4.099144 7.140852 2.763229 2.864034 6.073322 1.107601 6.674401 6.927430 7.347659 6.126399 4.724192 8.235141 7.074566 2.357637 6.655335 6.401693 6.497216 0.000000 7.810073 4.640193 2.134623 7.350344 5.195193 6.637180 5.130922 4.218908 4.108780 7.524001 2.770601 2.868373 6.079676 1.107765 7.416723 6.816687 7.245761 6.136338 4.729779 8.561952 7.591842 2.356033 6.412188 6.660062 6.501427 1.809816 0.000000 8.628507 4.506077 2.045382 8.194921 6.124794 7.634237 5.725019 5.362156 4.444398 8.341545 3.318285 3.951610 5.927660 1.099690 8.262326 8.019525 8.186395 6.616051 6.036166 9.426582 8.182141 3.654580 6.504450 6.498884 6.086799 1.805504 1.805288 0.000000 C11H13NO2S 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 0 210.18819999999994 AuxInfo=1/0/N:14,13,8,12,6,10,7,15,5,11,9,4,3,2,1/CRV:3.3,4.3,7.3,8.2,9.3,10.3,11.3,12.2,15.1/rA:28S1OON2C3CC3C3C3CC3C3CCC2HHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s2s7;s4s6;s3s9;s8s11;s2;s3;s1s4;s6;s6;s7;s8;s10;s10;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7250956 0.2655849 0.2132655 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= 7260 NPrTT= 36399 LenC2= 6489 LenP2D= 21289. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 4.99D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 177 177 177 177 177 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1029.11068916012 -1029.12945343304 -0.018764272923 -1029.17598240572 -0.046528972673 -1029.06750962049 0.108472785229 -1029.28451179731 -0.217002176820 -1029.29121069938 -0.006698902069 -1029.29283181751 -0.001621118135 -1029.29315770097 -0.000325883462 -1029.29316506373 -0.000007362759 -1029.29308418647 0.000080877266 -1029.29308192058 0.000002265890 -1029.29308469903 -0.000002778449 -1029.29308469925 -0.000000000222 -1029.29308476404 -0.000000064790 -1029.29308477106 -0.000000007023 -1029.29308477121 -0.000000000147 -1029.29308477126 -0.000000000048 -1029.29308477126 -0.000000000003 -1029.29308477 18 1.025195138980e+03 -4.440712479102e+03 1.374869913966e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137116. IVT= 122686 IEndB= 122686 NGot= 402653184 MDV= 257681789 LenX= 257681789 LenY= 257647492 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= 17020 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 402652716 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148022794. 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 8.48D-15 1.15D-09 XBig12= 3.80D+02 1.07D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 8.48D-15 1.15D-09 XBig12= 2.38D+02 3.12D+00. 84 vectors produced by pass 2 Test12= 8.48D-15 1.15D-09 XBig12= 1.50D+00 1.29D-01. 84 vectors produced by pass 3 Test12= 8.48D-15 1.15D-09 XBig12= 1.46D-03 5.54D-03. 57 vectors produced by pass 4 Test12= 8.48D-15 1.15D-09 XBig12= 2.24D-07 5.87D-05. 6 vectors produced by pass 5 Test12= 8.48D-15 1.15D-09 XBig12= 1.78D-11 5.64D-07. 2 vectors produced by pass 6 Test12= 8.48D-15 1.15D-09 XBig12= 2.98D-15 9.47D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 401 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 150.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 178.855 16.463 180.967 14.285 -2.368 93.039 312.960 60.017 379.256 42.584 -14.152 156.833 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1326S 2017-07-15T01:38:08.000+02:00 -88.06641 -18.79203 -18.78994 -14.03900 -9.99305 -9.97401 -9.96527 -9.96348 -9.95197 -9.94829 -9.92095 -9.91492 -9.90797 -9.90616 -9.90180 -7.66801 -5.69223 -5.68124 -5.68112 -0.97672 -0.95967 -0.88500 -0.78156 -0.74615 -0.70414 -0.68646 -0.67824 -0.64482 -0.63889 -0.60098 -0.54942 -0.52895 -0.49728 -0.48393 -0.45891 -0.44309 -0.43836 -0.41720 -0.40829 -0.40722 -0.40480 -0.39632 -0.38251 -0.37621 -0.37139 -0.35006 -0.34736 -0.34214 -0.32792 -0.32048 -0.31612 -0.28571 -0.27731 -0.27183 -0.27096 -0.21351 -0.20714 -0.20618 -0.17793 -0.03312 -0.02753 -0.01793 -0.01560 0.02783 0.04102 0.06124 0.07830 0.08446 0.09309 0.09524 0.10201 0.10624 0.12331 0.12753 0.14517 0.14955 0.15215 0.16323 0.16645 0.17091 0.17173 0.17959 0.18362 0.19070 0.20962 0.21341 0.22665 0.23128 0.23672 0.24130 0.24562 0.26569 0.28010 0.29177 0.29499 0.30754 0.30863 0.31527 0.32395 0.32772 0.33634 0.34488 0.35702 0.36507 0.37170 0.38263 0.38759 0.40279 0.40895 0.42151 0.43490 0.44086 0.44665 0.45460 0.47294 0.49821 0.51055 0.52908 0.54589 0.54938 0.58011 0.59024 0.59251 0.59702 0.63981 0.65674 0.66288 0.70612 0.71576 0.72451 0.75272 0.76237 0.78203 0.80774 0.84128 0.84677 0.85180 0.85779 0.87931 0.88657 0.90327 0.94514 0.95855 1.01169 1.02703 1.04038 1.04698 1.05059 1.05215 1.06973 1.08015 1.09223 1.11157 1.11962 1.15127 1.16551 1.22617 1.24276 1.28497 1.31900 1.40189 1.41576 1.48413 1.78157 1.80223 5.12038 5.12123 5.19294 7.34167 22.28552 22.39606 22.50071 22.51130 22.52155 22.55954 22.59467 22.63802 22.67754 22.70971 22.79434 31.47550 41.55604 41.56736 191.56860 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 S O O N C C C C C C C C C C C H H H H H H H H H H H H H 0.095182 -0.240935 -0.238731 0.258137 0.538967 -0.565932 -0.546245 -0.416454 0.222087 -0.383070 0.197962 -0.340683 -0.537253 -0.539058 -0.527597 0.233193 0.213555 0.242526 0.235662 0.237995 0.243049 0.244817 0.218223 0.216954 0.248760 0.222829 0.219345 0.246714 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 S O O N C C C C C C C C C C C 0.095182 -0.240935 -0.238731 0.258137 0.538967 -0.119184 -0.303719 -0.180792 0.222087 0.097975 0.197962 -0.095866 0.146684 0.149829 -0.527597 0.00000 -8.22847233e-01 -1.31831656e+00 4.56638010e-01 1.78855362e+02 1.64629028e+01 1.80967061e+02 1.42847918e+01 -2.36763241e+00 9.30393673e+01 -11.0857 -6.5012 -0.0014 -0.0001 0.0015 4.9797 9.9718 12.1709 33.2923 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 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 9.8644 11.2158 33.2740 61.9040 88.4376 105.9476 134.9482 160.5957 178.4261 197.6354 225.9967 252.2185 273.8747 331.6884 356.6350 367.1336 390.9892 395.2936 421.4775 455.8553 474.9669 525.5212 576.7434 608.5733 634.2985 684.4257 731.5648 736.7908 806.3284 848.2527 868.0620 902.5106 927.1435 952.1896 983.4005 999.8341 1026.9566 1107.1283 1110.6527 1112.4963 1133.7271 1143.5947 1156.2873 1177.4174 1194.3196 1222.5282 1244.1827 1263.1013 1279.2466 1317.4766 1346.2418 1396.7787 1411.8098 1436.5657 1444.1811 1463.2494 1464.6908 1466.0944 1467.8597 1470.1911 1472.6507 1508.6414 1592.0233 1612.2100 2215.4049 2953.3885 2957.8784 2967.0468 2994.8217 3020.4405 3039.3547 3045.3492 3059.7112 3125.0241 3126.4349 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