Gaussian 09 GINC-KIMIK2105 CBGUSER 000161946 EM64L-G09RevD.01 4-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 188.15949999999992 0 1 AuxInfo=1/0/N:8,9,12,13,10,11,5,6,7,2,3,4,1/E:(1,2)(11,12)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,11.1,12.1/rA:25SOO1O1CC3C3CCC3C3C3C3HHHHHHHHHHHH/rB:s1;s1;s1;;s5;s1s6;s5;s5;s6;s7;s10;s11s12;s5;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17493.inp" -scrdir="/scratch/" chk=000161946.chk nprocshared=8 mem=21GB #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 000161946 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 32 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 1 1 2 5 5 5 5 6 6 7 8 8 8 9 9 9 10 10 11 11 12 12 13 2 3 4 7 25 6 8 9 14 7 10 11 15 16 17 18 19 20 12 21 13 22 13 23 24 1.6339 1.4545 1.4534 1.7502 0.9861 1.4937 1.5396 1.5395 1.0835 1.395 1.3949 1.3949 1.0953 1.0958 1.096 1.0956 1.0957 1.0952 1.395 1.0865 1.3948 1.0859 1.3948 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 6 6 6 8 8 9 5 5 7 1 1 6 5 5 5 15 15 16 5 5 5 18 18 19 6 6 12 7 7 13 10 10 13 11 11 12 1 1 1 1 1 1 2 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 3 4 7 4 7 7 25 8 9 14 9 14 14 7 10 10 6 11 11 15 16 17 16 17 17 18 19 20 19 20 20 12 21 21 13 22 22 13 23 23 12 24 24 107.0634 108.1963 105.0867 120.8249 107.8409 106.7992 115.4076 112.3914 112.3945 114.4177 109.912 101.2812 105.7131 121.3472 118.6634 119.9894 121.2102 118.7897 120.0002 112.0668 110.6649 110.8249 107.4579 107.8282 107.8226 110.782 110.5387 112.1276 107.7832 107.9459 107.4917 120.0056 121.4614 118.533 120.0066 121.8943 118.099 120.0014 120.0128 119.9857 119.9968 120.0343 119.9689 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 7 2 2 3 3 4 4 8 8 9 9 14 14 6 6 6 9 9 9 14 14 14 6 6 6 8 8 8 14 14 14 5 5 10 10 5 5 7 7 1 1 6 6 6 6 21 21 7 7 22 22 10 10 23 23 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 2 2 2 7 7 7 7 7 7 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 25 25 25 6 11 6 11 6 11 7 10 7 10 7 10 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 1 11 1 11 12 21 12 21 13 22 13 22 13 23 13 23 12 24 12 24 11 24 11 24 -53.5698 174.7385 60.9285 69.9875 -110.0069 -176.0574 3.9482 -44.7981 135.2076 -117.675 62.3037 117.7028 -62.3184 -2.8782 177.1006 -64.7359 175.3384 55.7713 61.243 -58.6827 -178.2498 172.7105 52.7848 -66.7823 -56.2678 -175.676 64.4013 177.755 58.3469 -61.5759 69.2101 -50.1981 -170.1208 -0.0155 179.9788 -179.994 0.0003 -179.9793 0.0046 -0.0002 179.9837 179.9989 0.1423 0.0044 -179.8522 -0.0047 179.9886 -179.9891 0.0043 -0.0093 -179.956 179.8527 -0.0941 0.0095 179.9562 -179.9838 -0.0371 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 135 150 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 25 25 25 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= 5671 NPrTT= 28274 LenC2= 5385 LenP2D= 18161. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 6.20D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00123 0.00248 0.00272 0.00774 0.00987 0.01671 0.01780 0.02115 0.02146 0.02157 0.02160 0.02167 0.02178 0.02404 0.04121 0.05152 0.05320 0.05418 0.05593 0.05596 0.05841 0.08050 0.09655 0.10618 0.14874 0.15929 0.15994 0.16001 0.16002 0.16009 0.16028 0.16048 0.16052 0.16157 0.16403 0.16745 0.17289 0.18322 0.21608 0.21966 0.22151 0.24001 0.25227 0.27032 0.28888 0.28991 0.29546 0.33098 0.34141 0.34146 0.34171 0.34204 0.34327 0.34436 0.35134 0.35268 0.35297 0.35307 0.36552 0.37039 0.42453 0.44424 0.46407 0.46610 0.48073 0.50285 0.57139 0.59766 0.86571 RFO step: Lambda=-3.96069035D-07. 1 2 0.00104044 0.00000081 0.00000081 0.00000026 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 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 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 3.52438 3.05987 3.06104 3.57489 1.89264 2.89509 2.92833 2.93638 2.08592 2.67012 2.69017 2.65846 2.08955 2.08810 2.08688 2.08542 2.08841 2.09026 2.66500 2.06893 2.66411 2.06871 2.67213 2.06994 2.06797 1.90170 1.88259 1.68069 2.07026 1.90779 1.97885 1.86958 1.95402 1.91942 1.89759 1.94558 1.86959 1.87465 2.18125 2.10377 1.99790 2.11452 1.97871 2.18969 1.95843 1.91001 1.94260 1.87165 1.89120 1.88730 1.93439 1.91723 1.94200 1.88514 1.89679 1.88672 2.13199 2.06731 2.08386 2.05886 2.09663 2.12769 2.10607 2.08699 2.09012 2.08176 2.09289 2.10853 1.16293 -1.10603 3.13396 1.19192 -1.97331 -3.12525 -0.00729 -0.77293 2.34503 -2.32644 0.84111 1.78370 -1.33193 -0.26434 2.90321 -1.15256 3.05519 0.97019 1.00586 -1.06958 3.12860 3.05194 0.97650 -1.10850 -1.06298 3.13837 1.04976 3.04229 0.96046 -1.12815 0.99928 -1.08255 3.11202 -0.01741 -3.13237 3.09962 -0.01534 3.12612 -0.02317 0.00790 -3.14139 -3.10389 0.03548 0.01287 -3.13095 0.00125 3.14070 -3.13258 0.00688 -0.00229 3.14107 3.14157 0.00175 -0.00426 3.13554 3.13947 -0.00391 0.00009 -0.00042 -0.00002 0.00000 0.00002 0.00014 0.00003 -0.00001 0.00001 0.00011 0.00003 0.00005 0.00000 0.00002 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00002 0.00003 0.00002 0.00001 0.00001 -0.00003 0.00000 0.00005 -0.00001 0.00002 -0.00002 0.00003 -0.00001 0.00002 0.00001 -0.00002 0.00000 -0.00002 0.00003 0.00004 -0.00008 0.00008 -0.00009 0.00001 -0.00004 0.00000 0.00000 0.00002 0.00002 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00002 0.00005 -0.00004 -0.00001 0.00002 -0.00004 0.00002 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00002 -0.00002 0.00001 0.00002 0.00002 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00010 -0.00031 -0.00014 -0.00004 -0.00003 0.00014 0.00009 0.00012 0.00014 0.00013 0.00002 0.00008 0.00004 0.00002 0.00004 0.00003 0.00004 0.00005 0.00006 0.00004 0.00001 0.00007 0.00009 0.00002 0.00003 0.00009 0.00000 0.00026 -0.00046 0.00032 -0.00005 -0.00031 -0.00009 0.00010 -0.00018 -0.00008 0.00008 0.00016 -0.00015 0.00018 -0.00003 -0.00002 0.00001 0.00000 -0.00009 -0.00010 0.00010 0.00008 -0.00001 0.00002 0.00000 -0.00007 -0.00004 0.00004 0.00005 0.00003 0.00004 -0.00011 0.00007 0.00001 -0.00015 0.00014 -0.00001 0.00000 0.00002 0.00000 -0.00007 0.00006 -0.00025 0.00028 0.00023 -0.00042 -0.00085 -0.00013 -0.00056 -0.00053 -0.00096 0.00026 0.00032 0.00035 0.00040 0.00020 0.00025 -0.00023 -0.00021 -0.00024 -0.00022 -0.00020 -0.00022 -0.00002 0.00000 -0.00002 0.00043 0.00043 0.00046 0.00052 0.00052 0.00056 0.00037 0.00037 0.00041 -0.00045 0.00003 -0.00050 -0.00002 -0.00007 0.00002 -0.00002 0.00007 0.00044 0.00073 -0.00001 0.00028 0.00008 0.00015 0.00000 0.00006 0.00007 0.00010 -0.00022 -0.00020 -0.00011 -0.00013 -0.00018 -0.00020 0.00014 -0.00050 0.00003 -0.00003 0.00006 0.00019 0.00007 -0.00017 -0.00011 0.00004 0.00000 0.00002 -0.00005 0.00003 -0.00003 -0.00003 -0.00002 -0.00003 -0.00004 0.00000 -0.00005 0.00002 -0.00005 0.00000 -0.00001 0.00004 -0.00002 0.00003 0.00011 -0.00013 -0.00005 0.00009 0.00006 0.00010 0.00031 -0.00007 -0.00014 -0.00027 0.00010 0.00008 -0.00018 0.00022 -0.00029 0.00007 -0.00017 0.00015 -0.00009 0.00004 0.00003 0.00005 0.00005 -0.00006 -0.00013 0.00001 0.00006 0.00008 0.00013 -0.00007 -0.00006 0.00003 -0.00006 0.00002 0.00001 -0.00002 0.00000 -0.00007 0.00004 0.00003 0.00280 0.00264 0.00268 0.00062 0.00064 0.00064 0.00066 0.00064 0.00066 0.00089 0.00080 0.00086 0.00077 0.00095 0.00086 -0.00016 -0.00021 -0.00031 -0.00004 -0.00008 -0.00018 -0.00048 -0.00053 -0.00063 0.00085 0.00085 0.00087 0.00075 0.00075 0.00077 0.00112 0.00112 0.00114 -0.00025 -0.00027 -0.00017 -0.00018 0.00009 -0.00006 0.00001 -0.00015 0.00025 -0.00020 0.00028 -0.00018 0.00007 -0.00007 0.00022 0.00009 -0.00018 -0.00028 0.00028 0.00018 0.00002 0.00012 0.00016 0.00026 0.00024 -0.00081 -0.00011 -0.00007 0.00003 0.00033 0.00016 -0.00005 0.00004 0.00017 0.00002 0.00010 0.00000 0.00005 0.00001 0.00000 0.00002 0.00002 0.00002 0.00004 -0.00004 0.00009 0.00003 0.00002 0.00002 0.00012 -0.00002 0.00029 -0.00035 0.00019 -0.00010 -0.00022 -0.00003 0.00020 0.00013 -0.00015 -0.00006 -0.00010 -0.00005 0.00027 -0.00022 0.00020 -0.00028 0.00007 -0.00026 0.00005 0.00001 0.00012 0.00003 0.00007 0.00005 -0.00013 -0.00016 0.00004 0.00011 0.00010 0.00017 -0.00018 0.00001 0.00004 -0.00021 0.00016 0.00000 -0.00002 0.00002 -0.00007 -0.00003 0.00009 0.00255 0.00292 0.00291 0.00020 -0.00021 0.00051 0.00010 0.00011 -0.00030 0.00115 0.00112 0.00121 0.00118 0.00114 0.00111 -0.00040 -0.00042 -0.00055 -0.00026 -0.00028 -0.00041 -0.00050 -0.00052 -0.00065 0.00127 0.00127 0.00134 0.00126 0.00126 0.00133 0.00148 0.00148 0.00155 -0.00071 -0.00024 -0.00067 -0.00020 0.00002 -0.00004 -0.00001 -0.00008 0.00069 0.00053 0.00027 0.00010 0.00015 0.00008 0.00022 0.00015 -0.00011 -0.00018 0.00006 -0.00001 -0.00009 -0.00001 -0.00002 0.00006 3.52461 3.05906 3.06093 3.57482 1.89267 2.89542 2.92849 2.93632 2.08596 2.67029 2.69018 2.65857 2.08954 2.08815 2.08690 2.08543 2.08843 2.09027 2.66502 2.06896 2.66408 2.06880 2.67216 2.06996 2.06799 1.90183 1.88257 1.68097 2.06992 1.90798 1.97876 1.86936 1.95399 1.91962 1.89772 1.94543 1.86953 1.87454 2.18121 2.10403 1.99769 2.11472 1.97843 2.18975 1.95817 1.91006 1.94261 1.87177 1.89122 1.88737 1.93444 1.91710 1.94184 1.88519 1.89690 1.88682 2.13216 2.06712 2.08387 2.05891 2.09642 2.12785 2.10606 2.08698 2.09014 2.08170 2.09286 2.10862 1.16548 -1.10311 3.13688 1.19212 -1.97351 -3.12475 -0.00719 -0.77282 2.34473 -2.32529 0.84223 1.78491 -1.33075 -0.26320 2.90432 -1.15295 3.05477 0.96964 1.00560 -1.06986 3.12820 3.05144 0.97598 -1.10915 -1.06171 3.13964 1.05110 3.04356 0.96173 -1.12682 1.00076 -1.08107 3.11357 -0.01811 -3.13261 3.09895 -0.01555 3.12615 -0.02321 0.00790 -3.14146 -3.10320 0.03601 0.01314 -3.13084 0.00139 3.14078 -3.13236 0.00702 -0.00240 3.14089 -3.14156 0.00173 -0.00435 3.13553 3.13945 -0.00385 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000416 0.000046 0.004593 0.001040 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.992577e-07 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 1 1 1 1 2 5 5 5 5 6 6 7 8 8 8 9 9 9 10 10 11 11 12 12 13 2 3 4 7 25 6 8 9 14 7 10 11 15 16 17 18 19 20 12 21 13 22 13 23 24 1.865 1.6192 1.6198 1.8918 1.0015 1.532 1.5496 1.5539 1.1038 1.413 1.4236 1.4068 1.1057 1.105 1.1043 1.1036 1.1051 1.1061 1.4103 1.0948 1.4098 1.0947 1.414 1.0954 1.0943 -DE/DX = 0.0001|-DE/DX = -0.0004|-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 = 0.0001|-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 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 2 2 2 3 3 4 1 6 6 6 8 8 9 5 5 7 1 1 6 5 5 5 15 15 16 5 5 5 18 18 19 6 6 12 7 7 13 10 10 13 11 11 12 1 1 1 1 1 1 2 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 3 4 7 4 7 7 25 8 9 14 9 14 14 7 10 10 6 11 11 15 16 17 16 17 17 18 19 20 19 20 20 12 21 21 13 22 22 13 23 23 12 24 24 108.9595 107.8643 96.2963 118.6173 109.3081 113.38 107.119 111.957 109.9745 108.7238 111.4735 107.1198 107.4095 124.9767 120.5369 114.4715 121.153 113.3716 125.4599 112.2101 109.4357 111.3028 107.2374 108.3575 108.1341 110.8322 109.8494 111.2685 108.0108 108.6779 108.1012 122.1542 118.4479 119.3965 117.9642 120.1278 121.9078 120.6687 119.576 119.7552 119.2763 119.9139 120.8097 -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 = -0.0001|-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 = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 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 3 4 7 2 2 3 3 4 4 8 8 9 9 14 14 6 6 6 9 9 9 14 14 14 6 6 6 8 8 8 14 14 14 5 5 10 10 5 5 7 7 1 1 6 6 6 6 21 21 7 7 22 22 10 10 23 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 2 2 2 7 7 7 7 7 7 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 25 25 25 6 11 6 11 6 11 7 10 7 10 7 10 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 1 11 1 11 12 21 12 21 13 22 13 22 13 23 13 23 12 24 12 24 11 24 11 66.6308 -63.3708 179.5629 68.2918 -113.0622 -179.0639 -0.4178 -44.2857 134.3604 -133.2954 48.1921 102.1983 -76.3142 -15.1458 166.3417 -66.0366 175.0496 55.5876 57.6316 -61.2822 179.2558 174.8633 55.9495 -63.5125 -60.9044 179.8153 60.1468 174.3107 55.0304 -64.6382 57.2545 -62.0258 178.3057 -0.9973 -179.4714 177.5951 -0.879 179.1137 -1.3274 0.4528 -179.9883 -177.8398 2.0326 0.7376 -179.3899 0.0714 179.9489 -179.4834 0.394 -0.1314 179.9702 -180.0014 0.1002 -0.2443 179.6532 179.8785 -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 0 188.15949999999992 AuxInfo=1/0/N:8,9,12,13,10,11,5,6,7,2,3,4,1/E:(1,2)(11,12)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,11.1,12.1/rA:25SOO1O1CC3C3CCC3C3C3C3HHHHHHHHHHHH/rB:s1;s1;s1;;s5;s1s6;s5;s5;s6;s7;s10;s11s12;s5;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.633916 0.000000 1.454489 2.485941 0.000000 1.453406 2.503040 2.528712 0.000000 3.086876 3.315983 4.493656 2.857920 0.000000 2.745788 3.320265 3.892937 3.061607 1.493663 0.000000 1.750160 2.687256 2.595845 2.577945 2.518930 1.395006 0.000000 4.145650 3.780798 5.536422 4.115125 1.539570 2.520573 3.590801 0.000000 4.145789 4.665663 5.493172 3.462823 1.539524 2.520580 3.591009 2.520889 0.000000 4.038753 4.584122 5.008785 4.401831 2.485026 1.394856 2.415963 3.076175 3.076336 0.000000 2.712975 3.661907 2.873531 3.731157 3.795065 2.416130 1.394898 4.747900 4.748308 2.789663 0.000000 4.539660 5.215580 5.158111 5.162544 3.772737 2.416134 2.789742 4.371782 4.372169 1.394977 2.415845 0.000000 4.016590 4.837389 4.265085 4.891257 4.283349 2.789953 2.416047 5.064827 5.065254 2.416036 1.394821 1.394801 0.000000 2.561174 2.649664 4.014160 2.121276 1.083538 2.177881 2.675697 2.048660 2.108962 3.420360 4.065796 4.590287 4.846296 0.000000 4.981752 4.728828 6.324367 5.002287 2.199353 2.844609 4.101140 1.095347 2.799909 2.874854 5.071298 4.143020 5.088362 2.996367 0.000000 4.709377 4.213844 6.139402 4.430018 2.182183 3.465215 4.463473 1.095842 2.758479 4.098230 5.711680 5.431139 6.116470 2.331241 1.766597 0.000000 3.982827 3.267759 5.265373 4.276744 2.184297 2.757901 3.527484 1.095969 3.482598 3.373034 4.588098 4.470525 4.982229 2.429986 1.770879 1.771216 0.000000 3.980790 4.847532 5.185240 3.124346 2.183417 2.760774 3.529395 3.481783 1.095572 3.379086 4.592026 4.477619 4.988268 2.512888 3.816187 3.759724 4.333773 0.000000 4.711118 5.029349 6.102143 3.829422 2.180417 3.464208 4.463969 2.753779 1.095667 4.096313 5.712298 5.429937 6.116292 2.384801 3.127518 2.537034 3.758379 1.770309 0.000000 4.980203 5.492845 6.282535 4.454578 2.199974 2.842858 4.098960 2.803420 1.095226 2.872859 5.068603 4.140498 5.085477 3.040505 2.637832 3.137731 3.817769 1.771785 1.766740 0.000000 4.915031 5.326440 5.998586 5.090170 2.705729 2.169771 3.410188 2.954200 2.954406 1.086455 3.875861 2.138743 3.390468 3.770444 2.404974 3.878734 3.458781 3.465359 3.875727 2.404135 0.000000 2.877329 3.858945 2.467152 4.033358 4.689216 3.412573 2.173852 5.658792 5.660298 3.875160 1.085926 3.386737 2.133441 4.781219 6.069917 6.575873 5.403219 5.408357 6.577995 6.068179 4.961097 0.000000 5.625698 6.260198 6.208829 6.216959 4.638441 3.400396 3.875811 5.073841 5.074341 2.154329 3.399969 1.086069 2.153883 5.540489 4.637841 6.118463 5.208815 5.216927 6.116919 4.635568 2.457224 4.278322 0.000000 4.867409 5.694683 4.856699 5.814084 5.369427 3.876064 3.400507 6.113312 6.114114 3.400081 2.154452 2.153740 1.086112 5.915589 6.084929 7.176889 5.977558 5.984584 7.177135 6.082225 4.283074 2.449970 2.480147 0.000000 2.241566 0.986085 2.724891 3.384298 3.877890 3.629988 2.915309 4.141015 5.332438 4.719681 3.594605 5.166946 4.692633 3.404469 4.978204 4.688173 3.419279 5.574508 5.775313 6.047844 5.502936 3.698550 6.163652 5.447356 0.000000 0.9027100 0.7179880 0.4832983 -9.94326 -9.93654 -9.93097 -9.92832 -9.92590 -9.90570 -9.88587 -9.88257 -7.95566 -5.97492 -5.97384 -5.97064 -1.12116 -0.98963 -0.97963 -0.82896 -0.75135 -0.74201 -0.68992 -0.65352 -0.62103 -0.60281 -0.58944 -0.54472 -0.51993 -0.47191 -0.46279 -0.45215 -0.42789 -0.41924 -0.41167 -0.39178 -0.38953 -0.37517 -0.35825 -0.35089 -0.34709 -0.34016 -0.32064 -0.31392 -0.30678 -0.30293 -0.29162 -0.27743 -0.27037 -0.26413 -0.25195 -0.24576 -0.08155 -0.06214 -0.03322 0.02470 0.03759 0.06157 0.06773 0.08826 0.09885 0.10337 0.11453 0.11975 0.12849 0.13654 0.14545 0.15259 0.17199 0.18476 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5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 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 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 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 O 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 H 1S|2S|15 H 1S|2S|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 0.74092 1.22755 0.97518 1.00590 1.16111 0.38266 1.80098 1.80035 1.79742 0.20776 0.20707 0.20869 0.76652 0.75970 0.71552 0.42531 0.26945 0.39343 1.13233 0.85944 0.93840 0.94397 1.31858 1.17616 0.97345 0.55265 0.44824 0.23878 1.13255 0.85902 0.96029 1.00878 1.15182 1.03504 1.21881 0.40154 0.32514 0.45195 1.13257 0.85900 0.96233 1.02327 1.26263 1.08261 1.05323 0.46866 0.33655 0.33984 1.17420 0.81407 0.72019 0.60394 0.95832 0.84942 0.86316 0.20383 0.04784 0.02371 1.17437 0.81378 0.76161 0.35273 0.92186 0.93811 0.74229 -0.36852 -0.18106 0.17530 1.17419 0.81372 0.73787 0.63106 0.85652 0.95293 0.87482 0.03355 0.12274 0.27025 1.17424 0.81428 0.72711 0.68405 0.91734 0.91422 0.88332 0.21106 0.21752 0.15808 1.17424 0.81429 0.72768 0.68587 0.91290 0.91489 0.88892 0.19435 0.21722 0.16880 1.17432 0.81398 0.75408 0.53002 0.93766 0.93895 0.76690 0.12514 0.11570 0.23277 1.17435 0.81398 0.75461 0.53486 0.95601 0.93040 0.74346 0.03785 0.07785 0.22198 1.17440 0.81405 0.75884 0.53056 0.95179 0.93212 0.73413 0.13639 -0.01292 0.23121 1.17436 0.81412 0.75480 0.52806 0.91524 0.95086 0.76388 -0.04172 0.13340 0.23600 0.52140 0.18991 0.51714 0.27654 0.51419 0.25709 0.51508 0.26261 0.51316 0.24141 0.51417 0.26152 0.51649 0.28002 0.51871 0.22100 0.51251 0.19307 0.51954 0.23806 0.51826 0.23437 0.46953 0.12942 5.0365 1.4004 2.9029 5.9795 -92.1279 -81.0990 -84.6756 0.8107 -6.5518 1.3293 -6.1604 4.8685 1.2919 0.8107 -6.5518 1.3293 94.3488 30.7131 12.9589 31.4295 8.3576 13.2552 -0.3027 9.6615 -0.1588 -2.8541 -1606.6130 -1228.9845 -344.2425 79.9680 -21.3125 63.4722 2.4238 -32.2937 7.8328 -507.7095 -329.2320 -306.5047 11.4448 -2.6754 -9.7317 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.15949999999992 AuxInfo=1/0/N:8,9,12,13,10,11,5,6,7,2,3,4,1/E:(1,2)(11,12)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,11.1,12.1/rA:25SOO1O1CC3C3CCC3C3C3C3HHHHHHHHHHHH/rB:s1;s1;s1;;s5;s1s6;s5;s5;s6;s7;s10;s11s12;s5;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.865019 0.000000 1.619213 2.839447 0.000000 1.619832 2.820572 2.785350 0.000000 3.290083 3.386402 4.854721 3.242314 0.000000 2.888043 3.351678 4.179252 3.429620 1.532014 0.000000 1.891751 2.798372 2.868138 2.938467 2.612530 1.412966 0.000000 4.561115 4.107083 6.094213 4.645470 1.549605 2.554149 3.771296 0.000000 4.076092 4.617646 5.589337 3.475828 1.553863 2.527439 3.527120 2.564892 0.000000 4.168889 4.611312 5.245079 4.780798 2.567074 1.423575 2.385266 3.042234 3.248277 0.000000 2.769341 3.745028 2.994599 4.015899 3.926947 2.506368 1.406798 4.949138 4.744123 2.822839 0.000000 4.648208 5.255615 5.338017 5.521568 3.877443 2.480381 2.760974 4.392778 4.518013 1.410258 2.436536 0.000000 4.102499 4.907705 4.391778 5.218225 4.420799 2.889165 2.413834 5.197064 5.147638 2.454107 1.409789 1.414032 0.000000 2.710749 2.585170 4.324774 2.540504 1.103821 2.156658 2.714193 2.150984 2.158535 3.449299 4.115957 4.629407 4.904669 0.000000 5.354227 5.075225 6.840012 5.458170 2.217955 2.887739 4.255054 1.105741 2.826176 2.853245 5.267961 4.176509 5.228244 3.093148 0.000000 5.105946 4.521044 6.692494 4.918841 2.182146 3.500787 4.637943 1.104975 2.812379 4.101241 5.905562 5.474684 6.254000 2.448509 1.779820 0.000000 4.567610 3.750543 5.987076 4.966249 2.205498 2.791751 3.790494 1.104332 3.531758 3.248086 4.853890 4.421560 5.112558 2.526311 1.792031 1.788884 0.000000 3.676912 4.614825 5.061912 2.839845 2.202724 2.791402 3.394502 3.524410 1.103559 3.647093 4.539422 4.716342 5.099583 2.486118 3.864827 3.792609 4.379372 0.000000 4.743734 5.057398 6.304406 3.909467 2.191347 3.487351 4.473355 2.770138 1.105142 4.232859 5.760761 5.558207 6.217323 2.503502 3.095938 2.563763 3.797854 1.786999 0.000000 4.867969 5.474430 6.299917 4.421939 2.210180 2.792978 3.948137 2.868957 1.106116 3.002365 4.969802 4.220252 5.074671 3.092750 2.687322 3.245645 3.871647 1.795318 1.790092 0.000000 5.053015 5.334687 6.250992 5.468635 2.746921 2.170275 3.385186 2.777038 3.212994 1.094828 3.917548 2.168690 3.439827 3.787981 2.208730 3.770894 3.138594 3.858744 4.054327 2.704622 0.000000 2.819931 3.899358 2.421625 4.180223 4.785886 3.479419 2.173356 5.870048 5.584260 3.916922 1.094716 3.443723 2.194849 4.783588 6.282993 6.770838 5.716080 5.241680 6.562452 5.907172 5.011721 0.000000 5.743234 6.300264 6.387662 6.584233 4.737970 3.463021 3.856281 5.044605 5.263783 2.171072 3.429618 1.095363 2.176399 5.583370 4.616284 6.119174 5.075676 5.535513 6.270450 4.776854 2.488310 4.355383 0.000000 4.941118 5.770988 4.934554 6.121134 5.515081 3.983479 3.411757 6.254144 6.203876 3.448452 2.173430 2.186815 1.094324 5.980404 6.234909 7.323294 6.117380 6.106314 7.284421 6.076594 4.345435 2.534216 2.518183 0.000000 2.362421 1.001540 3.051650 3.004745 4.144338 4.283058 3.695327 4.840708 5.248609 5.585234 4.595721 6.238455 5.828874 3.195342 5.870025 5.080980 4.503931 5.169199 5.549259 6.193519 6.286304 4.596342 7.291254 6.651944 0.000000 0.8399543 0.6525197 0.4455273 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= 159 159 159 160 160 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 5671 NPrTT= 28274 LenC2= 5337 LenP2D= 17805. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 7.12D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 160 160 160 160 160 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -972.247531539813 -972.221713722510 0.025817817303 -972.662615830762 -0.440902108252 -972.742095839314 -0.079480008552 -972.825578902144 -0.083483062830 -972.831890418880 -0.006311516736 -972.833343375512 -0.001452956632 -972.833575728439 -0.000232352927 -972.833594773672 -0.000019045233 -972.833595731152 -0.000000957480 -972.833587480517 0.000008250635 -972.833587630145 -0.000000149628 -972.833587580402 0.000000049742 -972.833587671845 -0.000000091442 -972.833587676373 -0.000000004528 -972.833587676650 -0.000000000277 -972.833587676740 -0.000000000090 -972.833587676752 -0.000000000012 -972.833587677 18 9.709543732106e+02 -4.249937092336e+03 1.324844858441e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89431098. IVT= 99600 IEndB= 99600 NGot= 2818572288 MDV= 2731306483 LenX= 2731306483 LenY= 2731279798 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.98151907e+00 5.50971959e-01 1.14209789e+00 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 16 8 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.076191159 0.019578214 0.028860310 -0.011678174 -0.046310815 0.074923715 -0.100318397 0.137233544 -0.014652421 -0.023620294 -0.124028760 -0.106674323 0.006234023 -0.032194432 0.007482633 -0.005994927 -0.022179264 -0.001519697 0.045233328 0.022330132 0.010485227 0.008014009 0.003082065 0.005284227 -0.000435784 0.002880537 -0.004249540 0.010146830 0.007185960 -0.000192698 -0.007608124 0.015119321 0.000608365 0.009978005 0.001125253 0.000480072 0.001298570 0.009449308 -0.000442034 -0.011299297 0.005726266 -0.005759386 0.007705447 0.000146018 0.001595789 -0.002008555 -0.005211432 -0.001307272 -0.002464945 0.002033767 0.005511321 -0.002353577 0.001890193 -0.005089137 -0.001977001 -0.005393558 0.000904940 0.007468069 0.000982575 0.000268510 0.001286223 -0.006398677 0.000050489 -0.007896319 0.000954596 -0.000709921 0.006109385 0.002315187 0.000222563 0.000077789 0.005917316 -0.000235641 -0.002087443 0.003766686 0.004153912 0.137233544 0.032062574 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -972.916934367944 -972.916961819524 -0.000027451580 -972.916934572545 0.000027246979 -972.916962608507 -0.000028035962 -972.916964209765 -0.000001601258 -972.917046473659 -0.000082263894 -972.917046449543 0.000000024116 -972.917046416420 0.000000033124 -972.917046642725 -0.000000226306 -972.917046650805 -0.000000008080 -972.917046651211 -0.000000000405 -972.917046651680 -0.000000000469 -972.917046651677 0.000000000003 -972.917046651697 -0.000000000020 -972.917046652 14 9.690581656382e+02 -4.160430720610e+03 1.281794894212e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89431098. IVT= 99600 IEndB= 99600 NGot= 2818572288 MDV= 2731306483 LenX= 2731306483 LenY= 2731279798 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= 13203 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 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 -88.321242 -18.805496 -18.786063 -18.785677 -9.974195 -9.953736 -9.942258 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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 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 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 O 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 H 1S|2S|15 H 1S|2S|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 0.74108 1.22730 0.97860 1.00428 1.15750 0.58817 1.79842 1.79635 1.79474 0.20897 0.20821 0.21007 0.71702 0.70044 0.65949 0.50833 0.30306 0.45283 1.13265 0.85920 0.96417 0.96049 1.07702 1.26932 0.99154 0.37162 0.53310 0.40704 1.13288 0.85885 0.98422 1.01087 1.12717 0.92943 1.20146 0.44494 0.33465 0.48247 1.13288 0.85887 0.98239 1.01681 1.23915 0.98987 1.02676 0.49873 0.36947 0.38709 1.17430 0.81409 0.72179 0.61075 0.93695 0.82518 0.86468 0.18871 0.05292 0.03005 1.17445 0.81383 0.76199 0.39483 0.89878 0.92464 0.73992 -0.33810 -0.17247 0.17657 1.17445 0.81372 0.74453 0.69594 0.75626 0.94195 0.86814 -0.02054 0.06222 0.26493 1.17426 0.81432 0.72530 0.70158 0.90205 0.91025 0.89059 0.18499 0.21868 0.17868 1.17427 0.81431 0.72629 0.69427 0.92032 0.91089 0.86924 0.21246 0.21238 0.14871 1.17438 0.81402 0.75410 0.55258 0.91991 0.93146 0.76407 0.11550 0.09770 0.24039 1.17438 0.81402 0.75620 0.55283 0.95197 0.91587 0.74743 0.05943 0.06125 0.21937 1.17443 0.81410 0.75818 0.53448 0.94426 0.91828 0.73715 0.12956 -0.00769 0.23363 1.17441 0.81415 0.75526 0.54783 0.90219 0.94539 0.75930 -0.03220 0.13158 0.23662 0.51370 0.23400 0.51257 0.28678 0.51020 0.26596 0.50976 0.25318 0.50889 0.24033 0.51041 0.27008 0.51122 0.28228 0.51467 0.24255 0.50506 0.19509 0.51459 0.24890 0.51356 0.23948 0.47437 0.14535 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 S O O O C C C C C C C C C H H H H H H H H H H H H 0.945140 -0.566173 -0.506923 -0.502022 -0.219421 0.625562 -0.301603 -0.700702 -0.683145 -0.364102 -0.252752 -0.236379 -0.234501 0.252296 0.200643 0.223848 0.237064 0.250783 0.219507 0.206497 0.242778 0.299857 0.236517 0.246956 0.380274 0.00000 1.60777692e+00 -9.56008059e-02 6.00449205e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.0866 -0.2430 1.5262 4.3690 -82.7504 -79.5763 -91.1298 6.2705 -6.7986 -2.6427 1.7351 4.9092 -6.6443 6.2705 -6.7986 -2.6427 53.3559 16.3753 -1.4215 31.5986 -12.4094 30.1262 7.0913 -2.5870 2.8023 6.5357 -1580.4823 -1303.9614 -416.6947 152.1160 -140.1443 94.2132 9.5258 -52.9466 9.7246 -535.7315 -357.0844 -321.3726 -12.6018 -25.1414 11.9510 0 -972.9170467 5.264E-9 7.706E-5 1.2899831,3.6498587,-4.9398418,4.6619473,-5.0546097,-1.9647884 C01 [X(C9H12O3S1)] 1.6077769 -0.0956008 0.6004492 @ -0.000185071 0.000417368 -0.000119778 -0.000033090 0.000004597 0.000066925 0.000213948 -0.000350118 0.000038236 0.000003119 0.000022108 0.000007509 -0.000024971 -0.000042468 -0.000031724 0.000101260 -0.000031037 0.000014607 -0.000037118 -0.000018484 0.000001759 0.000019434 -0.000036753 0.000049584 -0.000010877 -0.000023842 -0.000004777 -0.000018402 0.000089004 -0.000029828 0.000054502 0.000051946 0.000008840 0.000022965 -0.000021225 -0.000008132 -0.000012101 0.000015059 -0.000001064 -0.000009026 -0.000049435 -0.000014248 -0.000010750 0.000012231 -0.000021858 -0.000020586 -0.000021618 0.000002537 -0.000004051 0.000015633 0.000004871 -0.000005981 0.000002651 0.000000460 -0.000024340 -0.000009060 0.000011899 0.000009307 0.000000399 0.000015996 -0.000001003 -0.000025406 0.000003641 -0.000035685 0.000004050 -0.000002924 0.000017439 -0.000006848 -0.000004093 0.000000671 0.000006717 -0.000007241 -0.000009594 -0.000005469 0.000018803 188.15949999999992 AuxInfo=1/0/N:8,9,12,13,10,11,5,6,7,2,3,4,1/E:(1,2)(11,12)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,11.1,12.1/rA:25SOO1O1CC3C3CCC3C3C3C3HHHHHHHHHHHH/rB:s1;s1;s1;;s5;s1s6;s5;s5;s6;s7;s10;s11s12;s5;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2111 CBGUSER 000161946 EM64L-G09RevD.01 5-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C9H12O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 188.15949999999992 0 1 AuxInfo=1/0/N:8,9,12,13,10,11,5,6,7,2,3,4,1/E:(1,2)(11,12)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,11.1,12.1/rA:25SOO1O1CC3C3CCC3C3C3C3HHHHHHHHHHHH/rB:s1;s1;s1;;s5;s1s6;s5;s5;s6;s7;s10;s11s12;s5;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9505.inp" -scrdir="/scratch/" chk=000161946-Freq.chk nprocshared=8 mem=21GB #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 000161946 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 32 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000455 0.000092 0.114878 0.034065 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.472272e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 936.6606448958 162 372 162 53 53 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 25 25 25 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 0 188.15949999999992 AuxInfo=1/0/N:8,9,12,13,10,11,5,6,7,2,3,4,1/E:(1,2)(11,12)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,11.1,12.1/rA:25SOO1O1CC3C3CCC3C3C3C3HHHHHHHHHHHH/rB:s1;s1;s1;;s5;s1s6;s5;s5;s6;s7;s10;s11s12;s5;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.865018 0.000000 1.619213 2.839446 0.000000 1.619832 2.820572 2.785350 0.000000 3.290083 3.386402 4.854721 3.242314 0.000000 2.888043 3.351677 4.179251 3.429620 1.532014 0.000000 1.891751 2.798371 2.868138 2.938467 2.612531 1.412965 0.000000 4.561115 4.107082 6.094212 4.645470 1.549604 2.554149 3.771296 0.000000 4.076091 4.617645 5.589337 3.475828 1.553863 2.527439 3.527120 2.564892 0.000000 4.168889 4.611311 5.245079 4.780797 2.567073 1.423575 2.385266 3.042233 3.248277 0.000000 2.769341 3.745027 2.994599 4.015899 3.926947 2.506368 1.406798 4.949138 4.744123 2.822839 0.000000 4.648208 5.255614 5.338016 5.521567 3.877443 2.480381 2.760973 4.392778 4.518013 1.410259 2.436536 0.000000 4.102500 4.907705 4.391778 5.218225 4.420800 2.889165 2.413834 5.197065 5.147639 2.454107 1.409789 1.414031 0.000000 2.710748 2.585169 4.324773 2.540504 1.103821 2.156657 2.714193 2.150984 2.158535 3.449298 4.115957 4.629406 4.904669 0.000000 5.354226 5.075225 6.840011 5.458169 2.217955 2.887740 4.255054 1.105741 2.826176 2.853245 5.267960 4.176509 5.228244 3.093148 0.000000 5.105946 4.521044 6.692494 4.918841 2.182146 3.500788 4.637944 1.104975 2.812379 4.101241 5.905563 5.474684 6.254001 2.448510 1.779820 0.000000 4.567610 3.750543 5.987076 4.966249 2.205498 2.791752 3.790495 1.104331 3.531758 3.248086 4.853890 4.421561 5.112558 2.526311 1.792031 1.788884 0.000000 3.676912 4.614824 5.061912 2.839846 2.202724 2.791403 3.394502 3.524411 1.103559 3.647093 4.539422 4.716341 5.099583 2.486117 3.864827 3.792610 4.379372 0.000000 4.743734 5.057397 6.304405 3.909466 2.191347 3.487352 4.473356 2.770138 1.105142 4.232859 5.760761 5.558208 6.217324 2.503502 3.095939 2.563763 3.797854 1.787000 0.000000 4.867969 5.474429 6.299917 4.421939 2.210180 2.792979 3.948137 2.868957 1.106117 3.002364 4.969802 4.220252 5.074671 3.092750 2.687321 3.245645 3.871647 1.795318 1.790093 0.000000 5.053015 5.334687 6.250992 5.468635 2.746921 2.170276 3.385186 2.777038 3.212995 1.094828 3.917549 2.168690 3.439828 3.787982 2.208729 3.770894 3.138595 3.858744 4.054327 2.704622 0.000000 2.819931 3.899358 2.421625 4.180223 4.785886 3.479419 2.173356 5.870048 5.584260 3.916922 1.094716 3.443723 2.194849 4.783588 6.282992 6.770838 5.716081 5.241680 6.562453 5.907172 5.011722 0.000000 5.743234 6.300264 6.387663 6.584233 4.737970 3.463022 3.856281 5.044605 5.263783 2.171072 3.429619 1.095364 2.176399 5.583370 4.616284 6.119174 5.075677 5.535513 6.270450 4.776854 2.488310 4.355384 0.000000 4.941118 5.770987 4.934554 6.121134 5.515081 3.983479 3.411757 6.254144 6.203876 3.448452 2.173430 2.186815 1.094323 5.980404 6.234908 7.323294 6.117380 6.106313 7.284420 6.076594 4.345435 2.534215 2.518184 0.000000 2.362420 1.001540 3.051649 3.004745 4.144338 4.283057 3.695327 4.840708 5.248608 5.585233 4.595720 6.238455 5.828873 3.195342 5.870025 5.080981 4.503930 5.169199 5.549259 6.193519 6.286304 4.596342 7.291254 6.651943 0.000000 C9H12O3S 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 0 188.15949999999992 AuxInfo=1/0/N:8,9,12,13,10,11,5,6,7,2,3,4,1/E:(1,2)(11,12)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,11.1,12.1/rA:25SOO1O1CC3C3CCC3C3C3C3HHHHHHHHHHHH/rB:s1;s1;s1;;s5;s1s6;s5;s5;s6;s7;s10;s11s12;s5;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.8399543 0.6525198 0.4455273 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= 5671 NPrTT= 28274 LenC2= 5337 LenP2D= 17805. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 7.12D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 160 160 160 160 160 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -972.288633710924 -972.000995108895 0.287638602029 -972.253942400180 -0.252947291285 -971.826143629609 0.427798770570 -972.905354899936 -1.079211270327 -972.872606228837 0.032748671098 -972.896934076412 -0.024327847575 -972.913980297128 -0.017046220716 -972.916830632407 -0.002850335279 -972.916877915226 -0.000047282819 -972.916888105417 -0.000010190191 -972.916890125743 -0.000002020326 -972.916987238494 -0.000097112751 -972.916987332845 -0.000000094351 -972.916987100895 0.000000231950 -972.916987428574 -0.000000327679 -972.916987490120 -0.000000061546 -972.916987492612 -0.000000002492 -972.916987492865 -0.000000000253 -972.916987492916 -0.000000000050 -972.916987492941 -0.000000000025 -972.916987493 21 9.690585625598e+02 -4.160431434159e+03 1.281795239211e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=89431366. IVT= 99868 IEndB= 99868 NGot= 2818572288 MDV= 2731306215 LenX= 2731306215 LenY= 2731279530 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= 13203 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 2818571872 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=89338973. 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 7.41D-15 1.28D-09 XBig12= 3.28D+02 7.99D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 7.41D-15 1.28D-09 XBig12= 1.26D+02 1.89D+00. 75 vectors produced by pass 2 Test12= 7.41D-15 1.28D-09 XBig12= 5.87D-01 1.36D-01. 75 vectors produced by pass 3 Test12= 7.41D-15 1.28D-09 XBig12= 3.34D-04 2.05D-03. 48 vectors produced by pass 4 Test12= 7.41D-15 1.28D-09 XBig12= 3.64D-08 1.94D-05. 6 vectors produced by pass 5 Test12= 7.41D-15 1.28D-09 XBig12= 4.22D-12 1.79D-07. 3 vectors produced by pass 6 Test12= 7.41D-15 1.28D-09 XBig12= 1.17D-15 3.86D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 357 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 129.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 148.019 2.595 151.958 0.530 -0.522 88.443 296.308 -18.704 322.731 10.141 11.258 189.120 (Enter /mnt/data/applications/G09/g09/l716.exe) PT842.600S Tue Sep 5 07:47:18 2017 -88.32123 -18.80550 -18.78605 -18.78568 -9.97418 -9.95373 -9.94225 -9.93671 -9.93568 -9.93313 -9.92176 -9.89315 -9.88872 -7.91165 -5.93123 -5.93044 -5.92869 -1.00452 -0.92080 -0.90054 -0.81899 -0.74617 -0.72717 -0.68857 -0.64745 -0.62185 -0.58781 -0.56094 -0.53065 -0.49339 -0.47697 -0.45151 -0.44479 -0.41740 -0.41613 -0.40802 -0.39251 -0.38010 -0.37483 -0.35730 -0.35242 -0.34362 -0.34020 -0.30966 -0.30705 -0.30307 -0.28452 -0.27732 -0.26580 -0.26318 -0.25589 -0.24775 -0.24667 -0.12334 -0.08753 -0.06707 -0.04433 -0.00678 0.00886 0.04559 0.06885 0.08208 0.09918 0.10795 0.11408 0.12058 0.12839 0.13457 0.14921 0.16118 0.16886 0.17878 0.18230 0.19001 0.20204 0.21672 0.22366 0.23353 0.25128 0.26078 0.26465 0.28125 0.29291 0.31075 0.31778 0.32125 0.33201 0.34664 0.35039 0.35858 0.37100 0.38105 0.38896 0.39161 0.41172 0.42720 0.43171 0.44676 0.45803 0.46287 0.47718 0.50586 0.52404 0.52673 0.54662 0.58101 0.58994 0.59680 0.60808 0.63110 0.64085 0.64887 0.70026 0.71767 0.73251 0.74874 0.78437 0.79062 0.81035 0.82537 0.84577 0.88035 0.88807 0.90765 0.93355 0.95590 0.99107 1.00199 1.01664 1.05412 1.07031 1.08968 1.11730 1.12595 1.13801 1.15480 1.19635 1.22406 1.24518 1.28447 1.31952 1.36930 1.40728 1.45744 1.60853 5.02149 5.05729 5.10062 7.34857 22.27858 22.51376 22.54390 22.57123 22.62550 22.64288 22.66676 22.67917 22.76061 41.35196 41.40809 41.45261 191.58426 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 S O O O C C C C C C C C C H H H H H H H H H H H H 0.945202 -0.566196 -0.506974 -0.502026 -0.218995 0.625697 -0.301400 -0.700860 -0.683325 -0.364303 -0.252761 -0.236428 -0.234555 0.252183 0.200652 0.223848 0.237066 0.250798 0.219511 0.206495 0.242780 0.299829 0.236522 0.246967 0.380275 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 S O O O C C C C C C C C C 0.945202 -0.185921 -0.506974 -0.502026 0.033187 0.625697 -0.301400 -0.039295 -0.006522 -0.121523 0.047069 0.000095 0.012412 0.00000 1.60553274e+00 3.46167803e-01 5.07153749e-01 1.48018593e+02 2.59498087e+00 1.51958184e+02 5.30416462e-01 -5.22291927e-01 8.84425926e+01 -13.2825 -6.3269 -0.0022 -0.0015 -0.0009 3.6289 14.8324 53.8055 89.9357 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 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 13.5977 53.7868 89.9274 124.3315 136.5813 173.4418 199.8704 215.8759 224.6294 235.9131 246.8499 272.9648 298.3200 317.5398 340.3316 362.7992 422.1456 462.7271 475.3697 537.4094 557.3620 564.8190 643.8569 738.3220 743.9267 774.2165 831.8653 883.5771 892.7808 922.9298 954.8836 961.4721 968.1287 983.5949 1001.1034 1026.2946 1049.1608 1071.2914 1103.2735 1118.2884 1161.2311 1176.4754 1214.5074 1266.5861 1292.1279 1348.5859 1377.0510 1392.9202 1398.1543 1429.2603 1454.8635 1464.7755 1470.7083 1483.5963 1487.4048 1566.2855 1604.8741 2978.1492 2982.7995 3039.4965 3071.5983 3082.2189 3087.3967 3093.3862 3137.3602 3150.5001 3158.6146 3174.2835 3478.3498 2.8125 6.8417 4.2088 4.2888 5.1548 2.0902 1.5277 3.1070 1.7467 3.7102 1.1428 3.1517 3.5702 6.4956 4.2494 3.5093 9.5304 4.1489 3.8134 5.1268 4.5868 3.5722 6.2543 3.9618 3.7419 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