Gaussian 09 GINC-KIMIK2072 CBGUSER 000032924 EM64L-G09RevD.01 3-May-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 179.11246099999994 0 1 AuxInfo=1/0/N:10,11,9,7,8,5,6,3,4,2,1/E:(1,2)(4,5)(6,7)(8,9)/CRV:10.4,11.1/rA:28S1P4OOCCCCCCCHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4;s5;s6;s2;s7;s8;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23874.inp" -scrdir="/scratch/" chk=000032924.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 000032924 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 31 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 2 3 4 9 5 6 7 12 13 8 14 15 10 16 17 11 18 19 20 21 22 23 24 25 26 27 28 1.9464 1.6259 1.6257 1.7961 1.4171 1.4174 1.5209 1.0935 1.0944 1.521 1.0943 1.0936 1.5181 1.0966 1.0966 1.5182 1.0966 1.0966 1.0939 1.0937 1.0936 1.0947 1.0945 1.0947 1.0947 1.0945 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 1 1 1 3 3 4 2 2 3 3 3 7 7 12 4 4 4 8 8 14 5 5 5 10 10 16 6 6 6 11 11 18 2 2 2 20 20 21 7 7 7 23 23 24 8 8 8 26 26 27 2 2 2 2 2 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 3 4 9 4 9 9 5 6 7 12 13 12 13 13 8 14 15 14 15 15 10 16 17 16 17 17 11 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 115.9623 115.983 117.0449 100.1334 102.6446 102.6384 120.6365 120.6317 108.8623 109.6437 109.4142 109.6753 110.4698 108.7633 108.8576 109.3585 109.6975 110.4684 109.6757 108.7714 111.8411 109.6154 109.5875 109.8272 109.8614 105.9357 111.84 109.5903 109.6047 109.8149 109.8761 105.9429 110.6497 110.9806 110.984 108.4756 108.4827 107.1476 111.0095 110.2864 110.9962 108.0636 108.3082 108.0694 110.9958 110.2821 111.002 108.073 108.3058 108.0753 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 4 9 1 3 9 1 1 1 3 3 3 4 4 4 2 2 2 2 2 2 3 3 3 12 12 12 13 13 13 4 4 4 14 14 14 15 15 15 5 5 5 16 16 16 17 17 17 6 6 6 18 18 18 19 19 19 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 3 3 3 4 4 4 9 9 9 9 9 9 9 9 9 5 5 5 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 5 5 5 6 6 6 20 21 22 20 21 22 20 21 22 7 12 13 8 14 15 10 16 17 10 16 17 10 16 17 11 18 19 11 18 19 11 18 19 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 68.8639 -165.5429 -60.0044 -68.8733 165.5476 60.0042 -179.988 -59.509 59.5217 -51.7977 68.6813 -172.288 51.7995 172.2786 -68.6908 -179.9994 60.0185 -59.1859 179.9996 59.2244 -59.9884 -179.3835 -57.3261 58.5351 -59.4209 62.6365 178.4977 60.4535 -177.4891 -61.6279 -179.3919 -57.3684 58.4969 -59.3012 62.7222 178.5876 60.5826 -177.3939 -61.5286 60.3272 -179.9316 -60.1918 -61.6087 58.1325 177.8723 -177.7486 -58.0074 61.7324 60.2434 179.9845 -60.2674 -61.6512 58.09 177.8381 -177.8011 -58.0599 61.6881 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 144 168 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= 5886 NPrTT= 27775 LenC2= 5287 LenP2D= 16451. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 4.84D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00143 0.00346 0.00489 0.00513 0.00526 0.00794 0.01215 0.01332 0.03005 0.03784 0.03858 0.04963 0.04973 0.05259 0.05459 0.05526 0.05568 0.05572 0.05643 0.05645 0.05730 0.06286 0.06530 0.07614 0.08177 0.08251 0.09568 0.11288 0.11438 0.11837 0.12067 0.12129 0.13579 0.14427 0.14715 0.15210 0.15990 0.15997 0.16000 0.16000 0.16000 0.16058 0.16124 0.16480 0.20431 0.21530 0.21807 0.21897 0.22089 0.24996 0.26012 0.27451 0.29352 0.30277 0.30546 0.31420 0.31594 0.34059 0.34061 0.34084 0.34150 0.34194 0.34275 0.34275 0.34295 0.34299 0.34314 0.34317 0.34398 0.34400 0.34403 0.34513 0.34938 0.38384 0.39127 0.42878 0.46527 0.47068 RFO step: Lambda=-6.95616273D-09. 1 2 0.00050739 0.00000022 0.00000016 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 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 3.93158 3.30230 3.30231 3.48569 2.80682 2.80680 2.89445 2.09606 2.09359 2.89442 2.09364 2.09604 2.92037 2.08962 2.09010 2.92037 2.09009 2.08962 2.07991 2.07782 2.07782 2.09006 2.08700 2.09050 2.09050 2.08700 2.09006 2.00442 2.00438 2.10421 1.85917 1.72445 1.72433 2.09927 2.09907 1.87450 1.90736 1.89036 1.94539 1.93775 1.90728 1.87420 1.89076 1.90733 1.93773 1.94550 1.90712 1.94273 1.90015 1.90076 1.92631 1.92286 1.86929 1.94275 1.90078 1.90009 1.92291 1.92629 1.86927 1.88909 1.90094 1.90095 1.92378 1.92378 1.92465 1.94356 1.93236 1.94291 1.88040 1.88228 1.87965 1.94293 1.93236 1.94355 1.87965 1.88226 1.88041 -0.56165 1.67822 -2.82529 0.56300 -1.67689 2.82653 3.14104 -1.05044 1.04933 -0.94620 1.14551 -3.03791 0.94524 3.03695 -1.14647 2.61221 0.49938 -1.57689 -2.61765 1.57141 -0.50488 3.07882 -1.07712 0.95548 -1.11563 1.01161 3.04421 1.01516 -3.14078 -1.10818 -3.07979 -0.95636 1.07620 -1.01583 1.10759 3.14016 1.11483 -3.04493 -1.01237 1.04459 3.13628 -1.05660 -1.06740 1.02429 3.11460 -3.12817 -1.03648 1.05383 1.05636 -3.13651 -1.04482 -1.05415 1.03617 3.12786 -3.11491 -1.02459 1.06710 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 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 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -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 0.00001 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 0.00001 0.00001 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 0.00001 0.00002 0.00002 -0.00003 0.00000 0.00000 0.00000 0.00002 0.00002 0.00001 0.00002 0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00002 0.00002 -0.00002 0.00002 0.00002 -0.00002 -0.00002 -0.00002 -0.00002 0.00000 0.00002 -0.00001 0.00002 -0.00002 0.00000 -0.00002 -0.00001 0.00002 0.00003 0.00002 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00004 0.00004 -0.00003 -0.00003 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00006 -0.00012 -0.00009 0.00008 0.00014 0.00011 0.00001 -0.00001 0.00003 0.00001 -0.00001 0.00003 0.00000 -0.00002 0.00002 0.00022 0.00022 0.00020 -0.00013 -0.00010 -0.00013 0.00004 0.00005 0.00005 0.00001 0.00002 0.00003 0.00005 0.00006 0.00007 -0.00004 -0.00005 -0.00005 -0.00006 -0.00007 -0.00007 -0.00001 -0.00003 -0.00002 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00002 0.00001 0.00003 -0.00001 -0.00002 -0.00008 0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00003 -0.00003 0.00001 0.00000 0.00002 0.00002 -0.00007 0.00002 0.00008 0.00002 -0.00003 -0.00003 -0.00002 0.00002 0.00002 -0.00002 0.00000 0.00000 0.00001 -0.00002 -0.00001 -0.00001 0.00002 0.00001 0.00002 -0.00002 -0.00002 0.00001 -0.00001 0.00001 0.00005 0.00002 0.00003 -0.00005 -0.00005 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00035 0.00032 0.00032 -0.00023 -0.00019 -0.00019 0.00005 0.00003 0.00007 0.00006 0.00004 0.00007 0.00003 0.00001 0.00005 0.00047 0.00047 0.00044 0.00015 0.00018 0.00015 0.00006 0.00005 0.00003 0.00005 0.00004 0.00002 0.00002 0.00000 -0.00001 0.00005 0.00007 0.00006 0.00005 0.00006 0.00006 0.00004 0.00005 0.00004 -0.00006 -0.00006 -0.00006 -0.00004 -0.00003 -0.00004 -0.00005 -0.00005 -0.00005 0.00011 0.00011 0.00011 0.00011 0.00011 0.00011 0.00010 0.00009 0.00009 0.00004 0.00001 0.00000 -0.00010 0.00001 0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00003 0.00000 0.00001 0.00003 0.00001 0.00000 0.00004 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00004 -0.00002 0.00006 -0.00005 0.00003 0.00002 0.00000 0.00000 -0.00009 0.00000 0.00008 0.00004 -0.00003 0.00000 -0.00004 0.00002 0.00000 -0.00003 0.00002 0.00003 0.00003 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00003 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00004 0.00007 0.00007 -0.00008 -0.00009 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00029 0.00020 0.00022 -0.00015 -0.00005 -0.00007 0.00006 0.00002 0.00010 0.00007 0.00003 0.00011 0.00003 -0.00001 0.00007 0.00069 0.00069 0.00064 0.00002 0.00007 0.00002 0.00010 0.00009 0.00008 0.00007 0.00006 0.00005 0.00007 0.00006 0.00005 0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00003 0.00002 -0.00004 -0.00005 -0.00005 -0.00003 -0.00003 -0.00004 -0.00003 -0.00003 -0.00004 0.00012 0.00011 0.00011 0.00011 0.00011 0.00010 0.00011 0.00011 0.00010 3.93162 3.30231 3.30230 3.48559 2.80683 2.80682 2.89445 2.09606 2.09360 2.89443 2.09364 2.09604 2.92040 2.08962 2.09011 2.92040 2.09010 2.08962 2.07995 2.07781 2.07781 2.09007 2.08701 2.09050 2.09050 2.08701 2.09007 2.00438 2.00436 2.10427 1.85912 1.72448 1.72435 2.09926 2.09907 1.87441 1.90736 1.89044 1.94543 1.93772 1.90727 1.87416 1.89078 1.90734 1.93770 1.94552 1.90715 1.94277 1.90012 1.90075 1.92630 1.92286 1.86929 1.94278 1.90077 1.90007 1.92290 1.92629 1.86928 1.88913 1.90101 1.90101 1.92369 1.92369 1.92465 1.94358 1.93235 1.94291 1.88040 1.88227 1.87965 1.94294 1.93235 1.94357 1.87965 1.88226 1.88040 -0.56135 1.67843 -2.82506 0.56285 -1.67694 2.82646 3.14109 -1.05042 1.04943 -0.94613 1.14554 -3.03780 0.94527 3.03694 -1.14640 2.61290 0.50007 -1.57625 -2.61763 1.57149 -0.50486 3.07893 -1.07702 0.95557 -1.11556 1.01167 3.04427 1.01523 -3.14072 -1.10813 -3.07978 -0.95635 1.07621 -1.01584 1.10759 3.14015 1.11485 -3.04491 -1.01235 1.04455 3.13623 -1.05665 -1.06743 1.02425 3.11456 -3.12819 -1.03651 1.05380 1.05647 -3.13639 -1.04471 -1.05404 1.03628 3.12796 -3.11480 -1.02448 1.06720 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000005 0.002237 0.000507 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.229202e-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 1 2 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 2 3 4 9 5 6 7 12 13 8 14 15 10 16 17 11 18 19 20 21 22 23 24 25 26 27 28 2.0805 1.7475 1.7475 1.8445 1.4853 1.4853 1.5317 1.1092 1.1079 1.5317 1.1079 1.1092 1.5454 1.1058 1.106 1.5454 1.106 1.1058 1.1006 1.0995 1.0995 1.106 1.1044 1.1062 1.1062 1.1044 1.106 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 1 1 1 3 3 4 2 2 3 3 3 7 7 12 4 4 4 8 8 14 5 5 5 10 10 16 6 6 6 11 11 18 2 2 2 20 20 21 7 7 7 23 23 24 8 8 8 26 26 27 2 2 2 2 2 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 3 4 9 4 9 9 5 6 7 12 13 12 13 13 8 14 15 14 15 15 10 16 17 16 17 17 11 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 114.8446 114.8424 120.5626 106.5226 98.8039 98.7968 120.2791 120.2677 107.4008 109.2838 108.3095 111.4624 111.0248 109.2789 107.3835 108.3325 109.2822 111.0239 111.4689 109.2698 111.3105 108.8704 108.9053 110.3694 110.172 107.1025 111.3115 108.9069 108.867 110.1744 110.3685 107.1015 108.2367 108.9161 108.9163 110.2242 110.2243 110.2744 111.3578 110.716 111.3205 107.7392 107.8465 107.6962 111.3218 110.7162 111.3571 107.6959 107.8458 107.7394 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 4 9 1 3 9 1 1 1 3 3 3 4 4 4 2 2 2 2 2 2 3 3 3 12 12 12 13 13 13 4 4 4 14 14 14 15 15 15 5 5 5 16 16 16 17 17 17 6 6 6 18 18 18 19 19 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 3 3 3 4 4 4 9 9 9 9 9 9 9 9 9 5 5 5 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 5 5 5 6 6 6 20 21 22 20 21 22 20 21 22 7 12 13 8 14 15 10 16 17 10 16 17 10 16 17 11 18 19 11 18 19 11 18 19 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 -32.18 96.1551 -161.8771 32.2577 -96.0787 161.9482 179.9682 -60.1859 60.1221 -54.2132 65.6327 -174.0593 54.1584 174.0043 -65.6877 149.6685 28.6121 -90.3493 -149.9806 90.0354 -28.9276 176.4037 -61.7143 54.7452 -63.921 57.9611 174.4206 58.1644 -179.9535 -63.494 -176.4588 -54.7956 61.6618 -58.2028 63.4604 179.9178 63.8749 -174.4619 -58.0045 59.8504 179.6953 -60.5385 -61.1577 58.6872 178.4533 -179.2308 -59.3859 60.3802 60.5247 -179.7085 -59.8637 -60.3983 59.3684 179.2133 -178.4712 -58.7044 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 179.11246099999994 AuxInfo=1/0/N:10,11,9,7,8,5,6,3,4,2,1/E:(1,2)(4,5)(6,7)(8,9)/CRV:10.4,11.1/rA:28S1P4OOCCCCCCCHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4;s5;s6;s2;s7;s8;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.946361 0.000000 3.033563 1.625870 0.000000 3.033791 1.625733 2.493304 0.000000 3.640190 2.645763 1.417149 3.842591 0.000000 3.640663 2.645778 3.842824 1.417384 5.116808 0.000000 4.972753 3.943147 2.390629 4.817023 1.520910 6.181022 0.000000 4.973278 3.943155 4.817204 2.390805 6.180962 1.520979 7.014410 0.000000 3.192663 1.796053 2.673521 2.673303 3.152075 3.151848 4.494279 4.494064 0.000000 5.972192 5.157604 3.746287 6.216353 2.517124 7.539169 1.518134 8.457942 5.445244 0.000000 5.964612 5.157674 6.218530 3.746522 7.542457 2.517191 8.462002 1.518166 5.453471 9.874908 0.000000 4.050252 2.899489 2.060599 4.136023 1.093538 5.252596 2.151497 6.388353 2.723950 2.755223 7.655572 0.000000 3.242674 2.890052 2.058451 4.298524 1.094450 5.515663 2.162227 6.688660 3.570203 2.775841 8.005030 1.778646 0.000000 3.242622 2.889452 4.297941 2.057871 5.514983 1.094329 6.687897 2.162180 3.570029 8.004166 2.766762 5.711398 5.710807 0.000000 4.050809 2.900167 4.137185 2.061549 5.253519 1.093645 6.389448 2.151642 2.724361 7.649787 2.764564 5.159207 5.712604 1.778725 0.000000 5.544048 4.185002 2.622797 4.763507 2.153010 6.089880 1.096585 6.759251 4.561484 2.153266 8.206457 2.498910 3.065211 6.753389 6.242841 0.000000 5.006186 4.191898 2.631789 4.919929 2.152639 6.332173 1.096565 7.058033 5.113708 2.153685 8.547327 3.057313 2.504112 6.770653 6.716444 1.750787 0.000000 5.006016 4.184815 4.907397 2.622866 6.319621 2.152781 7.042647 1.096628 5.107126 8.531532 2.153170 6.703409 6.761377 2.511300 3.057301 6.839768 6.915041 0.000000 5.551592 4.191953 4.774726 2.631895 6.099569 2.152975 6.771382 1.096641 4.560810 8.210472 2.153957 6.248125 6.764035 3.065322 2.491617 6.353657 6.871662 1.750964 0.000000 4.123947 2.409984 2.827719 2.827521 3.329373 3.329207 4.414435 4.414230 1.093867 5.397015 5.410061 2.799378 4.024716 4.024615 2.800135 4.220483 5.112478 5.102910 4.218876 0.000000 3.419431 2.414233 2.975106 3.638442 2.943751 4.203524 4.331323 5.577069 1.093660 5.008116 6.523390 2.280886 3.203784 4.507218 3.779387 4.546731 5.071049 6.150783 5.642011 1.775067 0.000000 3.419554 2.414220 3.638613 2.974991 4.203653 2.943548 5.577192 4.331172 1.093581 6.515483 5.016703 3.778982 4.507302 3.204001 2.280929 5.642180 6.157300 5.068471 4.542044 1.775083 1.759902 0.000000 6.275008 5.338233 4.074347 6.446616 2.782410 7.678774 2.166775 8.655180 5.255870 1.094748 10.007694 2.570149 3.144653 8.188691 7.632697 2.513194 3.070401 8.862540 8.363346 5.131237 4.694674 6.297433 0.000000 6.918083 6.055191 4.542675 6.966777 3.466151 8.323031 2.157526 9.118525 6.403081 1.094518 10.571421 3.756128 3.774779 8.840175 8.476398 2.480076 2.479794 9.132676 8.793821 6.254736 6.031036 7.487800 1.771868 0.000000 5.797511 5.342925 4.079708 6.564235 2.781132 7.874460 2.166585 8.893457 5.747035 1.094716 10.292588 3.121389 2.591021 8.202528 8.029323 3.069993 2.514279 8.921493 8.768649 5.895701 5.209409 6.767906 1.774768 1.771907 0.000000 5.782789 5.337465 6.557912 4.073958 7.869767 2.781569 8.887600 2.166586 5.755620 10.285626 1.094687 8.029780 8.194914 2.581508 3.136393 8.754956 8.923663 2.513100 3.070463 5.909049 6.775976 5.222373 10.456130 11.032481 10.599340 0.000000 6.911896 6.055139 6.968514 4.542781 8.325705 3.466133 9.121953 2.157453 6.409572 10.570439 1.094456 8.481001 8.840944 3.768395 3.762574 8.787738 9.149548 2.479573 2.480320 6.265258 7.494195 6.037686 10.737779 11.194704 11.039746 1.771872 0.000000 6.267610 5.343640 6.458604 4.080349 7.692511 2.781821 8.672159 2.166610 5.270459 10.018154 1.094615 7.649270 8.197829 3.129675 2.579740 8.376385 8.890525 3.069896 2.514314 5.154518 6.311703 4.706012 10.031533 10.750754 10.470099 1.774611 1.771841 0.000000 1.4042443 0.3550673 0.3151929 -9.95466 -9.91194 -9.89478 -9.89475 -9.88681 -9.88676 -7.63919 -6.46007 -5.66404 -5.65228 -5.65114 -4.67662 -4.67649 -4.67317 -1.00320 -0.96626 -0.74857 -0.71937 -0.70679 -0.66277 -0.63933 -0.62089 -0.54820 -0.53812 -0.52038 -0.47938 -0.45134 -0.44562 -0.44110 -0.40799 -0.40309 -0.39389 -0.38654 -0.37525 -0.36961 -0.34558 -0.34059 -0.33176 -0.32481 -0.31834 -0.29839 -0.29559 -0.28911 -0.27549 -0.25034 -0.24510 -0.20643 -0.20012 0.00312 0.01365 0.02799 0.05907 0.08067 0.08342 0.09720 0.10459 0.11566 0.12266 0.12286 0.12423 0.13983 0.14775 0.15337 0.16237 0.17565 0.17664 0.18133 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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 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 -88.03450 -76.48209 -18.78119 -18.78116 -9.95470 -9.95466 -9.91194 -9.89478 -9.89475 -9.88681 -9.88676 -7.63919 -6.46007 -5.66404 -5.65228 -5.65114 -4.67662 -4.67649 -4.67317 -1.00320 -0.96626 -0.74857 -0.71937 -0.70679 -0.66277 -0.63933 -0.62089 -0.54820 -0.53812 -0.52038 -0.47938 -0.45134 -0.44562 -0.44110 -0.40799 -0.40309 -0.39389 -0.38654 -0.37525 -0.36961 -0.34558 -0.34059 -0.33176 -0.32481 -0.31834 -0.29839 -0.29559 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6.945838 6.490085 7.588955 0.000000 6.557395 6.170369 4.620957 7.189334 3.502110 7.573565 2.194395 9.053700 7.112923 1.104390 9.763313 3.845003 3.805993 7.037966 7.544116 2.532867 2.534410 9.238788 9.633046 7.168305 6.840186 8.144458 1.785291 0.000000 6.071250 5.612047 4.146543 6.272420 2.814769 6.391121 2.203444 7.821293 6.859833 1.106243 8.361473 3.230726 2.607331 5.690750 6.419232 3.116559 2.550796 8.006916 8.530473 6.865882 6.863469 7.834524 1.788009 1.784989 0.000000 6.071324 5.611424 6.269172 4.146712 6.387716 2.814690 7.819629 2.203459 6.860373 8.359336 1.106243 6.411943 5.689831 2.607554 3.230082 8.527060 8.008559 2.550962 3.116564 6.865263 7.834704 6.866096 8.420082 9.418431 7.900723 0.000000 6.561748 6.171627 7.187461 4.620708 7.572137 3.502111 9.053256 2.194396 7.114717 9.762776 1.104391 7.540039 7.038623 3.806160 3.844889 9.631132 9.240553 2.534335 2.532964 7.167412 8.146744 6.844390 9.797374 10.825820 9.419613 1.784986 0.000000 5.325459 5.399876 6.442284 4.181506 6.604024 2.809895 8.122831 2.203730 6.673482 8.705031 1.106012 6.357278 6.139588 3.146992 2.661044 8.657205 8.501402 3.115210 2.558907 6.944969 7.590489 6.491701 8.574782 9.800207 8.425561 1.788001 1.785294 0.000000 0.9496817 0.3866048 0.3422810 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= 152 152 152 152 152 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 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= 5886 NPrTT= 27775 LenC2= 5299 LenP2D= 16364. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 6.17D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 154 154 154 154 154 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1165.54812742618 -1165.65031310829 -0.102185682109 -1165.92106079396 -0.270747685674 -1165.92128081341 -0.000220019448 -1165.94480420674 -0.023523393331 -1165.94530310210 -0.000498895359 -1165.94537126641 -0.000068164313 -1165.94537687208 -0.000005605672 -1165.94524112607 0.000135746016 -1165.94524138039 -0.000000254327 -1165.94524135308 0.000000027317 -1165.94524151071 -0.000000157630 -1165.94524152434 -0.000000013636 -1165.94524152462 -0.000000000280 -1165.94524152468 -0.000000000054 -1165.94524152468 -0.000000000005 -1165.94524152 16 1.162910260218e+03 -4.512901184176e+03 1.303852392419e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137526. IVT= 97326 IEndB= 97326 NGot= 402653184 MDV= 319602219 LenX= 319602219 LenY= 319576178 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.89137118e-03 -6.81940939e-01 1.54652940e+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 26 27 28 16 15 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000088618 0.053827166 -0.025484480 0.000088565 0.022545470 0.026166662 0.010118254 -0.049308215 -0.023816412 -0.010274048 -0.049426871 -0.023607468 0.024291901 0.000554085 0.000224981 -0.024225169 0.000481753 0.000162822 -0.004938522 -0.004204149 -0.004246359 0.005002071 -0.004234402 -0.004211281 0.000096546 0.006936137 0.028487822 0.004290380 0.000842763 0.001177668 -0.004226896 0.000800781 0.001203475 0.003086074 0.001353875 0.011606208 0.004598567 0.009514353 -0.002879356 -0.004696589 0.009567703 -0.002917884 -0.002992537 0.001389396 0.011512651 -0.003991121 -0.004674063 0.003033351 -0.002209412 0.001231393 -0.006052112 0.002346302 0.001225112 -0.005997020 0.003833940 -0.004673026 0.003066681 0.000001839 -0.006360275 0.000075342 0.003725259 0.003256522 0.002086682 -0.003762448 0.003270505 0.002108257 0.002301200 0.000678676 0.007413115 0.004862967 -0.003765813 -0.001285644 0.003964178 0.006096821 -0.001933145 -0.003869213 0.006074758 -0.002095952 -0.004892045 -0.003801875 -0.001273795 -0.002441425 0.000801419 0.007475191 0.053827166 0.013033722 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1165.99102061068 -1165.99104480480 -0.000024194122 -1165.99104475347 0.000000051331 -1165.99104482862 -0.000000075154 -1165.99104483448 -0.000000005854 -1165.99104483585 -0.000000001378 -1165.99104483593 -0.000000000074 -1165.99104483590 0.000000000026 -1165.99104484 8 1.161635984700e+03 -4.463128819381e+03 1.280081253834e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137526. IVT= 97326 IEndB= 97326 NGot= 402653184 MDV= 319602219 LenX= 319602219 LenY= 319576178 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= 12880 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 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 -88.048164 -76.478076 -18.786468 -18.786464 -9.949456 -9.949447 -9.919326 -9.898241 -9.898225 -9.889946 -9.889937 -7.648791 -6.449247 -5.675104 -5.661501 -5.661204 -4.666355 -4.666061 -4.663261 -0.947962 -0.921605 -0.728176 -0.708545 -0.693055 -0.640777 -0.616789 -0.611582 -0.538561 -0.532267 -0.511154 -0.460155 -0.431047 -0.425059 -0.415563 -0.401054 -0.387635 -0.384062 -0.378162 -0.367391 -0.364310 -0.351313 -0.326690 -0.323117 -0.316416 -0.310984 -0.300047 -0.296076 -0.284662 -0.280963 -0.252010 -0.238411 -0.203135 -0.201838 -0.052913 -0.005445 -0.001050 0.039749 0.074093 0.074598 0.097243 0.109978 0.112628 0.118515 0.119677 0.121092 0.137952 0.154952 0.159967 0.162272 0.163788 0.173765 0.175985 0.178209 0.179898 0.185541 0.190530 0.196420 0.216987 0.222064 0.227360 0.241584 0.253187 0.255394 0.268507 0.275329 0.275589 0.282611 0.285780 0.292549 0.302528 0.321359 0.322672 0.331643 0.340853 0.355048 0.369888 0.393090 0.420048 0.455803 0.461712 0.484753 0.496094 0.500775 0.518496 0.554000 0.600841 0.617427 0.627504 0.698097 0.744003 0.748342 0.810832 0.820921 0.847367 0.879425 0.884579 0.885232 0.910105 0.960889 0.977887 0.978426 0.994334 1.017051 1.045052 1.047377 1.055740 1.071623 1.076555 1.079834 1.086475 1.107886 1.113560 1.128634 1.141543 1.183846 1.192992 1.229789 1.292767 1.322228 1.566034 1.661271 4.600122 4.710486 4.758436 5.157598 5.157928 5.212241 6.262798 7.310344 22.469251 22.485437 22.552799 22.591844 22.595157 22.639001 22.648769 41.457394 41.505422 166.628901 191.505954 121.096357 106.132660 29.117776 29.118247 15.959679 15.959848 15.953881 15.958075 15.958119 15.957984 15.957984 18.392897 15.606687 17.448644 17.469461 17.469797 14.673068 14.671916 14.674394 2.512517 2.642680 1.596374 1.455712 1.604952 1.985825 1.645029 1.593725 1.504886 1.357464 1.916999 1.623694 1.024077 1.043994 1.549099 1.362806 1.125216 1.125118 1.260269 1.176398 1.135879 1.503591 1.450359 1.373772 1.315281 1.419852 1.280801 1.130795 1.956215 1.697929 2.057897 2.213633 1.836004 1.761676 3.098937 2.461651 2.226032 1.950338 1.344215 1.618468 1.081453 1.119708 1.146197 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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 H 1S 2S 13 H 1S 2S 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 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 H 1S|2S|13 H 1S|2S|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|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74112 1.22725 0.97867 1.00941 1.06975 0.94181 1.80456 1.78618 1.80261 0.21118 0.21392 0.21151 0.75939 0.52824 0.73479 0.93481 0.46029 0.88672 0.74234 1.22717 0.95572 1.02541 1.02528 0.49277 1.82568 1.82947 1.83264 0.16727 0.16405 0.16446 0.49312 0.57225 0.59548 0.35622 0.32179 0.42772 1.13246 0.85935 0.93988 0.96084 1.09085 1.20743 1.08912 0.38311 0.46458 0.35579 1.13246 0.85935 0.93988 0.96090 1.09044 1.20800 1.08893 0.38297 0.46483 0.35566 1.17446 0.81419 0.74914 0.60514 0.86079 0.97386 0.73295 0.06331 0.18774 0.05764 1.17446 0.81419 0.74913 0.60513 0.86099 0.97378 0.73284 0.06341 0.18766 0.05749 1.17429 0.81429 0.72780 0.59806 0.84630 0.93172 0.88391 0.06349 0.20081 0.11740 1.17429 0.81429 0.72778 0.59813 0.84637 0.93164 0.88393 0.06370 0.20070 0.11733 1.17416 0.81436 0.72098 0.79453 0.95785 0.95779 0.84108 0.22148 0.21917 0.14715 1.17425 0.81442 0.72415 0.68536 0.90685 0.92117 0.87523 0.20889 0.21877 0.14951 1.17425 0.81442 0.72415 0.68536 0.90688 0.92117 0.87520 0.20892 0.21878 0.14946 0.50829 0.26350 0.51561 0.28414 0.51560 0.28421 0.50831 0.26341 0.51229 0.27146 0.51211 0.27173 0.51212 0.27171 0.51228 0.27146 0.49909 0.21878 0.50061 0.22857 0.50061 0.22856 0.51003 0.27454 0.51065 0.26311 0.51030 0.28004 0.51030 0.28004 0.51065 0.26311 0.51003 0.27454 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 P O O C C C C C C C H H H H H H H H H H H H H H H H H -0.302229 0.781160 -0.483402 -0.483424 -0.219231 -0.219093 -0.358063 -0.358164 -0.848546 -0.678597 -0.678601 0.228214 0.200249 0.200184 0.228282 0.216249 0.216157 0.216170 0.216251 0.282133 0.270821 0.270833 0.215431 0.226234 0.209659 0.209658 0.226239 0.215424 0.00000 -5.71296686e-04 -8.61757697e-01 -1.31689700e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0015 -2.1904 -0.3347 2.2158 -76.4173 -93.9219 -77.0318 -0.0107 0.0045 1.0801 6.0397 -11.4649 5.4252 -0.0107 0.0045 1.0801 -0.1123 -81.5386 -105.0036 -0.0699 -22.0382 -53.5389 -0.0311 -15.7294 -57.4768 -0.0030 -3098.8081 -762.1705 -1013.1425 0.1335 -0.3135 0.0847 -174.2563 -0.4092 -124.8852 -661.6808 -747.2077 -310.2976 -40.1079 -0.1902 0.0394 0 -1165.9910448 3.272E-9 1.054E-5 4.4903624,-8.5238703,4.0335079,-0.0079573,0.0033234,0.803023 C01 [X(C7H17O2P1S1)] -0.0005713 -0.8617577 -0.1316897 @ 0.000001007 -0.000007182 0.000009173 -0.000009204 -0.000000917 0.000040360 0.000014720 -0.000009464 0.000000182 0.000000232 -0.000014938 0.000000103 -0.000012795 0.000009885 -0.000000362 0.000008189 0.000011597 -0.000002921 -0.000003498 -0.000006464 0.000008182 0.000001412 -0.000001166 0.000006887 0.000001024 0.000004585 -0.000038931 0.000002908 0.000011322 -0.000007410 -0.000002773 0.000009813 -0.000007920 -0.000000150 0.000008006 0.000003680 0.000002645 0.000006322 -0.000012140 -0.000004074 0.000001732 -0.000006030 0.000001048 0.000008446 0.000003378 -0.000001944 -0.000002309 0.000001472 -0.000000425 -0.000003483 -0.000007785 0.000001220 -0.000004145 -0.000008017 0.000001234 -0.000002946 0.000001357 0.000000644 -0.000029492 0.000008389 -0.000001026 -0.000027567 0.000011828 -0.000000160 -0.000029144 0.000012076 0.000000491 0.000013901 0.000002582 0.000003899 0.000007371 -0.000002442 -0.000000387 0.000012953 -0.000008168 0.000000032 0.000012138 -0.000007738 -0.000003945 0.000007475 -0.000002230 -0.000000323 0.000013671 0.000002445 179.11246099999994 AuxInfo=1/0/N:10,11,9,7,8,5,6,3,4,2,1/E:(1,2)(4,5)(6,7)(8,9)/CRV:10.4,11.1/rA:28S1P4OOCCCCCCCHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4;s5;s6;s2;s7;s8;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000032924 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C7H17O2PS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 179.11246099999994 0 1 AuxInfo=1/0/N:10,11,9,7,8,5,6,3,4,2,1/E:(1,2)(4,5)(6,7)(8,9)/CRV:10.4,11.1/rA:28S1P4OOCCCCCCCHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4;s5;s6;s2;s7;s8;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20687.inp" -scrdir="/scratch/" chk=000032924-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000032924 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 31 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000616 0.000155 0.082288 0.032555 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.981939e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 855.4205043317 160 356 160 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 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 0 179.11246099999994 AuxInfo=1/0/N:10,11,9,7,8,5,6,3,4,2,1/E:(1,2)(4,5)(6,7)(8,9)/CRV:10.4,11.1/rA:28S1P4OOCCCCCCCHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4;s5;s6;s2;s7;s8;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.080501 0.000000 3.230693 1.747504 0.000000 3.230655 1.747506 2.800804 0.000000 3.531431 2.806660 1.485304 3.724684 0.000000 3.531606 2.806494 3.723766 1.485294 4.164426 0.000000 4.731295 4.024772 2.431635 5.087201 1.531675 5.659380 0.000000 4.734913 4.025951 5.085711 2.431347 5.658524 1.531661 7.126490 0.000000 3.410792 1.844548 2.728152 2.728010 4.139255 4.139276 4.952786 4.954281 0.000000 5.637274 5.292079 3.820155 6.240815 2.540616 6.531380 1.545392 8.020696 6.421477 0.000000 5.640105 5.292798 6.239149 3.819994 6.530268 2.540621 8.020657 1.545392 6.422619 8.691938 0.000000 2.845339 2.840290 2.127106 3.925328 1.109188 4.172442 2.195351 5.702034 4.371798 2.842083 6.469149 0.000000 4.104427 3.281967 2.113626 3.681051 1.107879 3.837275 2.188843 5.279441 4.727842 2.788461 5.994007 1.808077 0.000000 4.101000 3.279459 3.677318 2.113932 3.833668 1.107903 5.277997 2.188838 4.726695 5.992448 2.788768 3.978325 3.237764 0.000000 2.846660 2.841472 3.927376 2.127067 4.176179 1.109176 5.705527 2.195410 4.371977 6.473457 2.841805 3.888793 3.986585 1.807985 0.000000 4.615100 4.081044 2.672710 5.429792 2.159711 6.154429 1.105780 7.619848 4.760038 2.191027 8.609471 2.506429 3.091564 5.946884 6.108016 0.000000 5.453232 4.354667 2.615383 5.223335 2.160352 5.920849 1.106034 7.294424 5.018230 2.188696 8.258202 3.095413 2.535975 5.482149 6.162438 1.779158 0.000000 5.456077 4.355236 5.219953 2.615457 5.917502 2.160359 7.292420 1.106029 5.020078 8.255713 2.188721 6.156848 5.480026 2.535760 3.095483 7.830725 7.292609 0.000000 4.621954 4.083849 5.430067 2.671868 6.155785 2.159658 7.621326 1.105780 4.762309 8.611366 2.191015 6.107585 5.950416 3.091537 2.506735 7.977362 7.833394 1.779142 0.000000 4.311589 2.425787 2.828044 2.827377 4.312453 4.311747 5.020265 5.019399 1.100644 6.526337 6.525521 4.793260 4.754726 4.753818 4.792983 4.957389 4.846726 4.845988 4.956277 0.000000 3.613684 2.434401 2.945373 3.705325 4.251497 5.058957 4.788060 5.984348 1.099532 6.267212 7.415576 4.430692 5.038761 5.587570 5.162374 4.359835 4.898106 6.097971 5.782717 1.804744 0.000000 3.613188 2.434402 3.705490 2.945745 5.058952 4.252337 5.982542 4.791647 1.099532 7.414149 6.270189 5.161605 5.589553 5.038908 4.430292 5.779331 6.096338 4.903250 4.363933 1.804745 1.804384 0.000000 5.322067 5.398675 4.181815 6.442212 2.809790 6.602679 2.203741 8.120881 6.672649 1.106013 8.702409 2.661263 3.146344 6.134710 6.359212 2.559042 3.115202 8.497072 8.657816 6.945839 6.490086 7.588956 0.000000 6.557396 6.170370 4.620957 7.189335 3.502110 7.573565 2.194395 9.053701 7.112923 1.104391 9.763313 3.845003 3.805993 7.037967 7.544116 2.532867 2.534410 9.238789 9.633047 7.168305 6.840186 8.144458 1.785292 0.000000 6.071250 5.612047 4.146543 6.272420 2.814769 6.391120 2.203444 7.821293 6.859833 1.106243 8.361473 3.230726 2.607331 5.690750 6.419231 3.116558 2.550796 8.006916 8.530473 6.865882 6.863469 7.834523 1.788009 1.784989 0.000000 6.071324 5.611424 6.269172 4.146712 6.387716 2.814690 7.819630 2.203460 6.860374 8.359337 1.106243 6.411942 5.689831 2.607554 3.230083 8.527059 8.008559 2.550962 3.116564 6.865263 7.834704 6.866096 8.420082 9.418431 7.900723 0.000000 6.561747 6.171626 7.187461 4.620707 7.572136 3.502110 9.053256 2.194396 7.114717 9.762775 1.104390 7.540038 7.038623 3.806160 3.844888 9.631131 9.240552 2.534334 2.532963 7.167412 8.146743 6.844389 9.797374 10.825820 9.419612 1.784986 0.000000 5.325459 5.399876 6.442285 4.181506 6.604025 2.809895 8.122832 2.203730 6.673483 8.705031 1.106013 6.357278 6.139588 3.146993 2.661044 8.657205 8.501402 3.115210 2.558907 6.944970 7.590489 6.491700 8.574782 9.800208 8.425561 1.788001 1.785293 0.000000 C7H17O2PS 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 0 179.11246099999994 AuxInfo=1/0/N:10,11,9,7,8,5,6,3,4,2,1/E:(1,2)(4,5)(6,7)(8,9)/CRV:10.4,11.1/rA:28S1P4OOCCCCCCCHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4;s5;s6;s2;s7;s8;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9496816 0.3866048 0.3422810 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= 5886 NPrTT= 27775 LenC2= 5299 LenP2D= 16364. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 6.17D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 154 154 154 154 154 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1165.59758793621 -1165.65517818353 -0.057590247322 -1165.94613313223 -0.290954948695 -1165.93580844558 0.010324686651 -1165.98814134792 -0.052332902342 -1165.99082590466 -0.002684556738 -1165.99109195710 -0.000266052439 -1165.99111630892 -0.000024351825 -1165.99085009902 0.000266209904 -1165.99084978311 0.000000315914 -1165.99085047059 -0.000000687486 -1165.99085070224 -0.000000231644 -1165.99085077503 -0.000000072796 -1165.99085077624 -0.000000001206 -1165.99085077637 -0.000000000132 -1165.99085077637 0.000000000004 -1165.99085078 16 1.161636717416e+03 -4.463129408036e+03 1.280081335512e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=85137794. IVT= 97594 IEndB= 97594 NGot= 939524096 MDV= 856472863 LenX= 856472863 LenY= 856446822 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= 12880 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= 939523652 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=85048467. 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= 12880 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= 6.52D-15 1.15D-09 XBig12= 2.24D+02 6.45D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 6.52D-15 1.15D-09 XBig12= 1.07D+02 2.02D+00. 84 vectors produced by pass 2 Test12= 6.52D-15 1.15D-09 XBig12= 1.17D+00 2.08D-01. 84 vectors produced by pass 3 Test12= 6.52D-15 1.15D-09 XBig12= 4.84D-04 2.60D-03. 41 vectors produced by pass 4 Test12= 6.52D-15 1.15D-09 XBig12= 2.82D-08 2.40D-05. 5 vectors produced by pass 5 Test12= 6.52D-15 1.15D-09 XBig12= 2.99D-12 2.01D-07. 1 vectors produced by pass 6 Test12= 6.52D-15 1.15D-09 XBig12= 3.54D-16 2.46D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 383 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 126.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 140.673 -0.001 117.232 -0.014 0.477 122.608 193.404 0.009 175.295 -0.068 14.153 270.637 (Enter /mnt/data/applications/G09/g09/l716.exe) PT945.600S Wed May 3 00:53:39 2017 -88.04813 -76.47805 -18.78646 -18.78645 -9.94947 -9.94946 -9.91933 -9.89825 -9.89823 -9.88995 -9.88994 -7.64876 -6.44923 -5.67508 -5.66147 -5.66117 -4.66634 -4.66605 -4.66325 -0.94797 -0.92161 -0.72818 -0.70855 -0.69306 -0.64077 -0.61680 -0.61159 -0.53857 -0.53228 -0.51115 -0.46016 -0.43106 -0.42507 -0.41556 -0.40104 -0.38765 -0.38407 -0.37817 -0.36740 -0.36432 -0.35130 -0.32669 -0.32312 -0.31642 -0.31099 -0.30005 -0.29608 -0.28466 -0.28097 -0.25201 -0.23841 -0.20312 -0.20181 -0.05286 -0.00543 -0.00096 0.03983 0.07412 0.07459 0.09723 0.10997 0.11263 0.11851 0.11967 0.12109 0.13794 0.15494 0.15997 0.16227 0.16378 0.17376 0.17599 0.17821 0.17990 0.18556 0.19052 0.19646 0.21697 0.22205 0.22735 0.24158 0.25318 0.25541 0.26849 0.27532 0.27559 0.28260 0.28576 0.29249 0.30253 0.32135 0.32261 0.33166 0.34083 0.35506 0.36985 0.39308 0.42010 0.45579 0.46170 0.48482 0.49612 0.50086 0.51835 0.55409 0.60116 0.61745 0.62756 0.69809 0.74405 0.74835 0.81081 0.82100 0.84738 0.87942 0.88456 0.88523 0.91014 0.96088 0.97791 0.97844 0.99432 1.01707 1.04505 1.04737 1.05575 1.07163 1.07656 1.07983 1.08647 1.10788 1.11356 1.12862 1.14154 1.18387 1.19299 1.22980 1.29281 1.32222 1.56602 1.66129 4.60011 4.71046 4.75844 5.15761 5.15796 5.21228 6.26284 7.31037 22.46925 22.48543 22.55279 22.59184 22.59515 22.63900 22.64877 41.45740 41.50543 166.62893 191.50598 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 P O O C C C C C C C H H H H H H H H H H H H H H H H H -0.302887 0.782891 -0.483654 -0.483680 -0.219591 -0.219447 -0.358047 -0.358151 -0.848767 -0.678493 -0.678496 0.228264 0.200297 0.200232 0.228329 0.216261 0.216158 0.216172 0.216264 0.282151 0.270844 0.270855 0.215401 0.226220 0.209629 0.209628 0.226225 0.215394 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 S P O O C C C C C C C -0.302887 0.782891 -0.483654 -0.483680 0.208970 0.209115 0.074372 0.074285 -0.024918 -0.027243 -0.027249 0.00000 5.26726179e-04 -5.16638828e-01 -7.03148515e-01 1.40673397e+02 -7.26474127e-04 1.17232256e+02 -1.39959329e-02 4.76649216e-01 1.22608407e+02 -31.1816 -20.2239 -13.5859 -3.3831 0.0019 0.0022 0.0024 5.4381 33.1618 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 -30.7664 -18.6237 33.0902 41.2909 72.4326 86.4743 135.1887 142.4934 153.6637 190.2361 201.4206 208.5596 211.2825 212.5821 233.7299 256.9394 352.4091 365.3531 387.1266 415.7999 507.2808 672.2579 687.9894 756.6859 763.2057 763.7765 883.1081 884.8257 889.6440 893.5376 949.4677 960.3794 981.0288 982.2246 1047.4629 1047.8907 1125.8951 1127.7535 1144.6372 1145.4576 1229.7054 1229.9986 1280.6277 1282.2547 1303.5269 1303.6497 1345.9242 1363.3475 1367.0694 1393.4416 1393.5355 1433.1504 1436.7912 1470.2626 1472.4025 1477.3063 1478.0731 1478.5401 1478.5805 1488.7038 1489.2292 2961.4240 2963.9456 2979.1960 2979.3832 3003.5251 3003.6795 3024.8327 3025.6079 3030.5363 3054.8209 3054.9399 3082.0773 3082.3399 3083.0479 3083.1676 3153.5889 3160.3945 2.8760 2.8046 2.3215 2.1916 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