Gaussian 09 GINC-KIMIK2070 CBGUSER 000256977 EM64L-G09RevD.01 23-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 186.16679999999997 0 1 AuxInfo=1/0/N:13,12,10,7,6,8,5,11,9,4,3,2,1/CRV:8.3,9.3,11.1,12.1/rA:28SO1O1NCCCCC3CC3CCHHHHHHHHHHHHHHH/rB:;;;s1;s5;s6;s1;s2s4s5;s7;s3s4s8;s8;s10;s5;s6;s6;s7;s7;s8;s10;s10;s4;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8039.inp" -scrdir="/scratch/" chk=000256977.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000256977 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 32 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 0 0 0 0 0 0 0 0 0 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 R28 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 12 12 12 13 13 13 5 8 9 11 9 11 22 6 9 14 7 15 16 10 17 18 11 12 19 13 20 21 23 24 25 26 27 28 1.8115 1.8096 1.2125 1.212 1.4257 1.4241 1.0384 1.5289 1.5134 1.1208 1.5328 1.1106 1.1159 1.5358 1.1083 1.1072 1.5151 1.5144 1.1269 1.5265 1.1081 1.1081 1.1004 1.1024 1.0975 1.096 1.0962 1.0963 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 5 9 9 11 1 1 1 6 6 9 5 5 5 7 7 15 6 6 6 10 10 17 1 1 1 11 11 12 2 2 4 7 7 7 13 13 20 3 3 4 8 8 8 23 23 24 10 10 10 26 26 27 1 4 4 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 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 8 11 22 22 6 9 14 9 14 14 7 15 16 15 16 16 10 17 18 17 18 18 11 12 19 12 19 19 4 5 5 13 20 21 20 21 21 4 8 8 23 24 25 24 25 25 26 27 28 27 28 28 100.9948 130.3469 114.6847 114.7673 107.2766 108.8386 110.5883 111.4459 110.1284 108.56 112.3549 110.8927 108.593 110.3391 109.8381 104.5137 110.9922 110.4834 110.2742 109.5826 109.6474 105.7253 109.1304 112.7223 105.7397 111.0553 108.1576 109.8086 117.0867 124.5 118.3658 111.5552 109.9235 109.9949 109.6813 109.7052 105.8198 117.5096 123.5765 118.9063 111.4429 111.0578 113.1979 106.7296 107.2915 106.7739 111.7421 111.704 111.1066 107.4219 107.3167 107.3087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 8 8 8 5 5 5 11 11 22 22 9 9 22 22 1 1 1 9 9 9 14 14 14 1 1 6 6 14 14 5 5 5 15 15 15 16 16 16 6 6 6 17 17 17 18 18 18 1 1 12 12 19 19 1 1 1 11 11 11 19 19 19 7 7 7 20 20 20 21 21 21 1 1 1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 5 5 5 8 8 8 9 9 9 9 11 11 11 11 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 6 9 14 11 12 19 2 5 2 5 3 8 3 8 7 15 16 7 15 16 7 15 16 2 4 2 4 2 4 10 17 18 10 17 18 10 17 18 13 20 21 13 20 21 13 20 21 3 4 3 4 3 4 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 179.2969 58.5875 -60.5837 -57.2103 66.6745 -173.3434 -175.6639 6.7312 -1.1607 -178.7656 175.7499 -5.2175 1.2504 -179.717 76.4221 -47.5819 -161.8766 -164.5333 71.4627 -42.832 -43.9898 -167.9937 77.7116 146.0914 -36.4962 27.9818 -154.6058 -93.4781 83.9343 177.8042 -60.4226 56.0915 -57.8849 63.8884 -179.5976 56.8154 178.5886 -64.8973 -179.8839 58.2224 -57.9105 57.8179 -64.0758 179.7914 -57.8054 -179.6991 64.168 -147.1248 33.905 88.0113 -90.9589 -32.5467 148.4831 55.1879 174.0442 -65.8595 178.0027 -63.141 56.9553 -62.4205 56.4358 176.5321 60.3427 -60.0328 -179.8272 -177.6239 62.0006 -57.7938 -61.7977 177.8267 58.0324 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 161 168 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= 6328 NPrTT= 31193 LenC2= 5803 LenP2D= 19027. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 2.56D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 161 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00218 0.00297 0.00340 0.00415 0.00467 0.00767 0.00877 0.01361 0.01381 0.02990 0.03287 0.03473 0.03502 0.03514 0.04570 0.04793 0.04803 0.04822 0.04988 0.05308 0.05504 0.05557 0.05616 0.05858 0.06161 0.07480 0.08257 0.08351 0.08363 0.08498 0.12153 0.12223 0.12323 0.13819 0.15466 0.15976 0.16000 0.16000 0.16001 0.16032 0.16059 0.16517 0.18373 0.20216 0.20554 0.21785 0.21907 0.22242 0.23321 0.24492 0.25019 0.26619 0.28936 0.29388 0.29523 0.29881 0.29942 0.30599 0.31250 0.31390 0.31844 0.32099 0.32547 0.32795 0.32801 0.32899 0.32954 0.33430 0.33661 0.33960 0.34046 0.34116 0.34134 0.40217 0.41385 0.42087 0.86217 0.98893 RFO step: Lambda=-3.39588658D-07. 1 2 3 0.00194922 0.00000240 0.00000000 0.00000251 0.00000162 0.00000162 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 3.59885 3.58520 2.38049 2.38050 2.67395 2.66951 1.94516 2.91391 2.89396 2.09477 2.91813 2.09304 2.09047 2.92080 2.09448 2.09851 2.88416 2.92103 2.08375 2.91689 2.09559 2.09579 2.08339 2.08874 2.08657 2.09071 2.09050 2.08862 1.69185 2.30823 1.98484 1.98956 1.90900 1.94580 1.86363 1.95646 1.90694 1.87914 1.98078 1.90520 1.87417 1.92462 1.91956 1.85464 1.95914 1.92296 1.90890 1.90791 1.90602 1.85598 1.94585 1.97706 1.82301 1.94297 1.85548 1.91133 2.06933 2.14142 2.07187 1.96783 1.90514 1.90795 1.91193 1.91268 1.85487 2.08372 2.12673 2.07203 1.91532 1.91759 1.95693 1.89752 1.88952 1.88573 1.93810 1.93782 1.94427 1.87887 1.88081 1.88123 3.11675 0.94311 -1.10493 -0.95514 1.25267 -2.95184 -3.12059 0.05627 -0.01765 -3.12397 3.11281 -0.06833 0.00995 3.11199 1.19896 -0.95535 -2.95896 -2.91682 1.21206 -0.79155 -0.83529 -2.98960 1.28998 2.59358 -0.58482 0.44681 -2.73159 -1.65097 1.45381 3.12590 -1.02660 1.00752 -1.01364 1.11704 -3.13203 1.02613 -3.12637 -1.09225 -3.13244 1.02171 -1.00043 1.01153 -1.11751 -3.13965 -1.01241 -3.14145 1.11960 -2.57324 0.60892 1.48359 -1.61743 -0.59677 2.58539 1.00234 3.08780 -1.09814 -3.07151 -0.98605 1.11120 -1.02477 1.06069 -3.12525 1.04631 -1.04346 -3.14034 -3.11167 1.08175 -1.01514 -1.08303 3.11038 1.01350 0.00004 0.00008 0.00018 0.00018 0.00002 -0.00001 0.00003 0.00009 0.00014 0.00001 0.00001 0.00000 -0.00002 0.00003 0.00000 0.00002 0.00012 0.00010 0.00001 0.00003 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00003 0.00002 0.00002 -0.00003 0.00008 -0.00004 -0.00003 0.00004 0.00004 -0.00002 -0.00004 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00004 0.00003 -0.00001 -0.00006 -0.00001 0.00001 0.00003 0.00003 -0.00006 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00005 0.00000 -0.00005 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00002 -0.00001 0.00002 -0.00001 0.00001 -0.00003 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00003 -0.00002 -0.00002 0.00002 0.00003 0.00003 -0.00002 -0.00001 -0.00002 0.00002 0.00000 -0.00003 -0.00004 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00003 -0.00003 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00003 0.00003 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00058 0.00042 0.00023 0.00023 -0.00014 -0.00017 -0.00005 0.00002 -0.00006 -0.00008 0.00005 -0.00001 -0.00004 0.00005 -0.00001 0.00002 -0.00001 0.00003 -0.00010 0.00008 0.00001 0.00000 0.00001 0.00003 0.00006 0.00005 0.00005 0.00005 -0.00030 0.00002 -0.00003 0.00004 0.00008 0.00004 -0.00022 -0.00007 0.00009 0.00007 0.00013 -0.00006 -0.00012 0.00004 -0.00006 0.00006 0.00002 0.00002 0.00000 -0.00003 -0.00001 0.00000 0.00013 -0.00015 -0.00010 0.00012 -0.00010 0.00008 0.00009 -0.00018 0.00007 0.00006 -0.00004 -0.00003 -0.00001 0.00000 0.00002 0.00010 -0.00017 0.00007 -0.00013 -0.00004 -0.00004 0.00009 0.00002 0.00011 -0.00003 -0.00004 0.00002 0.00001 0.00002 0.00002 0.00001 0.00001 0.00003 0.00012 0.00027 0.00023 -0.00098 -0.00099 0.00007 0.00006 0.00107 0.00117 0.00002 0.00012 -0.00102 -0.00111 -0.00108 -0.00095 -0.00104 -0.00102 -0.00084 -0.00094 -0.00091 0.00020 0.00021 0.00011 0.00012 -0.00001 0.00001 -0.00050 -0.00051 -0.00050 -0.00046 -0.00047 -0.00046 -0.00040 -0.00041 -0.00040 -0.00022 -0.00022 -0.00020 -0.00023 -0.00023 -0.00022 -0.00021 -0.00021 -0.00020 -0.00037 -0.00049 -0.00038 -0.00049 -0.00049 -0.00060 0.00110 0.00111 0.00119 0.00126 0.00127 0.00135 0.00126 0.00127 0.00135 -0.00004 -0.00001 -0.00002 -0.00006 -0.00003 -0.00004 -0.00005 -0.00002 -0.00003 -0.00023 0.00004 -0.00002 -0.00002 0.00014 0.00009 0.00010 0.00026 0.00038 0.00005 -0.00004 0.00000 0.00000 0.00004 -0.00001 0.00002 0.00041 0.00017 0.00016 0.00000 0.00001 0.00000 0.00002 -0.00002 -0.00004 0.00002 0.00002 0.00000 0.00039 0.00033 -0.00018 -0.00014 0.00033 0.00033 0.00003 -0.00016 -0.00026 -0.00028 -0.00006 -0.00010 0.00002 -0.00007 0.00010 0.00013 0.00001 -0.00006 0.00008 -0.00003 0.00006 -0.00005 0.00049 0.00027 0.00005 -0.00024 -0.00037 -0.00023 -0.00001 0.00023 -0.00024 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00016 0.00007 0.00002 -0.00006 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0.00007 -0.00017 -0.00009 -0.00003 0.00004 0.00018 0.00003 -0.00005 0.00007 -0.00006 0.00005 -0.00005 0.00063 0.00012 -0.00005 -0.00012 -0.00047 -0.00015 0.00009 0.00006 -0.00017 0.00008 -0.00005 -0.00004 -0.00001 0.00000 0.00002 0.00010 -0.00017 0.00007 0.00003 0.00003 -0.00002 0.00004 -0.00012 0.00005 -0.00004 -0.00004 0.00000 -0.00001 0.00004 0.00004 -0.00034 -0.00060 -0.00043 0.00146 0.00191 0.00176 -0.00176 -0.00143 0.00009 0.00042 0.00241 0.00245 0.00056 0.00060 -0.00220 -0.00208 -0.00216 -0.00159 -0.00147 -0.00156 -0.00210 -0.00199 -0.00207 0.00075 0.00040 0.00011 -0.00023 0.00060 0.00025 -0.00149 -0.00158 -0.00162 -0.00168 -0.00177 -0.00181 -0.00145 -0.00154 -0.00158 -0.00115 -0.00116 -0.00113 -0.00106 -0.00107 -0.00104 -0.00100 -0.00101 -0.00098 -0.00215 -0.00220 -0.00270 -0.00275 -0.00217 -0.00222 0.00178 0.00187 0.00193 0.00263 0.00271 0.00278 0.00188 0.00196 0.00203 -0.00012 -0.00006 -0.00010 -0.00014 -0.00008 -0.00011 -0.00012 -0.00006 -0.00010 3.59919 3.58566 2.38070 2.38071 2.67395 2.66943 1.94521 2.91419 2.89427 2.09475 2.91814 2.09304 2.09043 2.92089 2.09446 2.09856 2.88456 2.92123 2.08381 2.91697 2.09561 2.09580 2.08341 2.08874 2.08658 2.09078 2.09057 2.08867 1.69194 2.30858 1.98464 1.98947 1.90941 1.94616 1.86344 1.95623 1.90677 1.87894 1.98085 1.90503 1.87408 1.92459 1.91960 1.85482 1.95916 1.92291 1.90898 1.90785 1.90607 1.85593 1.94648 1.97718 1.82296 1.94284 1.85500 1.91118 2.06942 2.14148 2.07170 1.96791 1.90509 1.90791 1.91192 1.91268 1.85489 2.08382 2.12656 2.07209 1.91535 1.91762 1.95691 1.89755 1.88940 1.88578 1.93806 1.93779 1.94428 1.87886 1.88084 1.88128 3.11641 0.94251 -1.10536 -0.95367 1.25458 -2.95008 -3.12236 0.05484 -0.01757 -3.12356 3.11522 -0.06588 0.01051 3.11259 1.19676 -0.95743 -2.96112 -2.91841 1.21058 -0.79310 -0.83740 -2.99159 1.28791 2.59433 -0.58442 0.44693 -2.73182 -1.65037 1.45406 3.12441 -1.02819 1.00589 -1.01532 1.11527 -3.13384 1.02469 -3.12791 -1.09383 -3.13359 1.02055 -1.00156 1.01047 -1.11858 -3.14069 -1.01341 3.14073 1.11862 -2.57539 0.60672 1.48089 -1.62019 -0.59893 2.58318 1.00412 3.08967 -1.09621 -3.06888 -0.98334 1.11397 -1.02289 1.06265 -3.12323 1.04619 -1.04352 -3.14044 -3.11180 1.08167 -1.01525 -1.08315 3.11032 1.01340 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000184 0.000035 0.007697 0.001949 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.311256e-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 R26 R27 R28 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 12 12 12 13 13 13 5 8 9 11 9 11 22 6 9 14 7 15 16 10 17 18 11 12 19 13 20 21 23 24 25 26 27 28 1.9044 1.8972 1.2597 1.2597 1.415 1.4126 1.0293 1.542 1.5314 1.1085 1.5442 1.1076 1.1062 1.5456 1.1084 1.1105 1.5262 1.5457 1.1027 1.5436 1.1089 1.109 1.1025 1.1053 1.1042 1.1064 1.1062 1.1052 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 5 9 9 11 1 1 1 6 6 9 5 5 5 7 7 15 6 6 6 10 10 17 1 1 1 11 11 12 2 2 4 7 7 7 13 13 20 3 3 4 8 8 8 23 23 24 10 10 10 26 26 27 1 4 4 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 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 8 11 22 22 6 9 14 9 14 14 7 15 16 15 16 16 10 17 18 17 18 18 11 12 19 12 19 19 4 5 5 13 20 21 20 21 21 4 8 8 23 24 25 24 25 25 26 27 28 27 28 28 96.9359 132.2517 113.7231 113.9934 109.3778 111.486 106.7783 112.0967 109.2598 107.6669 113.4903 109.1599 107.3822 110.2727 109.9827 106.2631 112.2502 110.1774 109.3721 109.3155 109.2069 106.3398 111.4892 113.2773 104.4508 111.3237 106.3109 109.5109 118.5639 122.6941 118.7094 112.7483 109.1564 109.3177 109.5454 109.5885 106.2763 119.3885 121.8528 118.7184 109.7399 109.8696 112.1239 108.7197 108.2614 108.0446 111.0447 111.0291 111.3987 107.6511 107.7622 107.7867 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 8 8 8 5 5 5 11 11 22 22 9 9 22 22 1 1 1 9 9 9 14 14 14 1 1 6 6 14 14 5 5 5 15 15 15 16 16 16 6 6 6 17 17 17 18 18 18 1 1 12 12 19 19 1 1 1 11 11 11 19 19 19 7 7 7 20 20 20 21 21 1 1 1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 5 5 5 8 8 8 9 9 9 9 11 11 11 11 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 6 9 14 11 12 19 2 5 2 5 3 8 3 8 7 15 16 7 15 16 7 15 16 2 4 2 4 2 4 10 17 18 10 17 18 10 17 18 13 20 21 13 20 21 13 20 21 3 4 3 4 3 4 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 178.5767 54.0362 -63.3076 -54.7254 71.7728 -169.1281 -178.7967 3.2242 -1.0114 -178.9905 178.3507 -3.9152 0.5701 178.3041 68.6952 -54.7376 -169.5358 -167.1214 69.4459 -45.3523 -47.8587 -171.2914 73.9104 148.6014 -33.5077 25.6005 -156.5086 -94.5937 83.2973 179.1008 -58.8201 57.7264 -58.0775 64.0015 -179.4519 58.7932 -179.1278 -62.5812 -179.4756 58.5395 -57.3205 57.9564 -64.0286 -179.8885 -58.0066 180.0085 64.1485 -147.436 34.8885 85.0036 -92.672 -34.1922 148.1322 57.4297 176.9178 -62.9189 -175.9845 -56.4964 63.6669 -58.7152 60.7728 -179.0639 59.9494 -59.7857 -179.9284 -178.2853 61.9796 -58.1631 -62.0531 178.2118 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 186.16679999999997 AuxInfo=1/0/N:13,12,10,7,6,8,5,11,9,4,3,2,1/CRV:8.3,9.3,11.1,12.1/rA:28SO1O1NCCCCC3CC3CCHHHHHHHHHHHHHHH/rB:;;;s1;s5;s6;s1;s2s4s5;s7;s3s4s8;s8;s10;s5;s6;s6;s7;s7;s8;s10;s10;s4;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.812911 0.000000 3.816046 4.497662 0.000000 2.959650 2.253216 2.256447 0.000000 1.811516 2.416430 4.282534 2.524506 0.000000 2.695240 2.850447 5.674552 3.792834 1.528928 0.000000 3.297333 4.284895 6.724540 5.052511 2.543576 1.532796 0.000000 1.809567 4.292515 2.407441 2.531678 2.794013 4.158007 4.815188 0.000000 2.709690 1.212490 3.621640 1.425699 1.513385 2.513952 3.866048 3.090710 0.000000 4.634067 5.174015 8.096057 6.312361 3.899603 2.528775 1.535779 6.267544 5.024153 0.000000 2.714230 3.617795 1.212045 1.424075 3.079788 4.491566 5.514978 1.515097 2.586407 6.896850 0.000000 2.772196 4.905344 3.219981 3.340593 3.264065 4.666411 5.019668 1.514418 3.754944 6.551168 2.497530 0.000000 5.615447 6.585237 9.221716 7.576856 5.075083 3.889332 2.532081 7.188020 6.345429 1.526498 8.016833 7.270433 0.000000 2.442489 2.965463 4.577644 2.985085 1.120807 2.184774 2.684865 2.988631 2.150894 4.135652 3.410304 2.897284 5.096811 0.000000 2.777365 3.148782 5.796150 4.021178 2.186836 1.110630 2.183200 4.405326 2.876381 2.765637 4.679504 5.209194 4.189021 3.107970 0.000000 3.668528 2.468757 6.144169 4.036438 2.161236 1.115934 2.180764 4.934608 2.619512 2.751374 5.006983 5.367798 4.175657 2.628161 1.760686 0.000000 2.907593 4.913169 6.605154 5.241563 2.808717 2.183303 1.108323 4.472877 4.264470 2.174395 5.424159 4.699249 2.760121 2.976138 2.555663 3.105784 0.000000 3.754225 4.494321 6.893024 5.234855 2.771200 2.179828 1.107245 4.975947 4.079065 2.174423 5.689671 4.852110 2.760603 2.446705 3.102897 2.554102 1.766230 0.000000 2.377161 5.256500 2.603407 3.391618 3.771710 4.999343 5.571295 1.126936 4.075996 6.967633 2.151667 2.172590 7.816763 4.045137 5.079071 5.861484 5.057323 5.825619 0.000000 4.679676 5.348713 8.182635 6.454343 4.200997 2.761685 2.178618 6.432411 5.217477 1.108116 7.021185 6.945368 2.167370 4.687909 2.533703 3.072764 2.538723 3.093498 7.022579 0.000000 5.249903 4.967547 8.418629 6.450456 4.177651 2.760296 2.179525 6.793966 5.068399 1.108105 7.230161 7.051730 2.167669 4.372520 3.086180 2.514342 3.094496 2.540799 7.596838 1.767853 0.000000 3.955682 2.415376 2.422647 1.038416 3.438601 4.566011 5.918414 3.444574 2.085062 7.089425 2.084543 4.213298 8.416856 3.882373 4.726369 4.625861 6.192582 6.098451 4.188577 7.197164 7.117711 0.000000 2.953775 5.638067 4.204293 4.283325 3.651613 4.847627 4.871550 2.173191 4.482374 6.372080 3.464033 1.100395 6.882874 3.211629 5.401019 5.661029 4.369422 4.666286 2.539914 6.797988 6.994606 5.217538 0.000000 3.750931 5.621895 3.101495 3.821058 4.264633 5.716566 6.114584 2.169891 4.516908 7.647900 2.787374 1.102383 8.351287 3.880970 6.239447 6.362456 5.794389 5.903916 2.496309 8.043676 8.124974 4.522727 1.767622 0.000000 3.070176 4.377424 3.603020 3.164287 2.907803 4.309997 4.679576 2.192536 3.348016 6.204298 2.768854 1.097452 6.951150 2.252601 5.035441 4.836699 4.581630 4.337767 3.114350 6.726306 6.564438 3.999298 1.770075 1.765770 0.000000 5.940957 6.759649 9.393439 7.744424 5.238358 4.223885 2.805563 7.346528 6.519400 2.184217 8.185997 7.209143 1.095971 5.025504 4.763750 4.413331 3.127073 2.579998 8.048702 3.092511 2.537519 8.587316 6.792705 8.251999 6.779457 0.000000 5.441022 7.042638 9.179784 7.745184 5.254475 4.222961 2.802646 7.010569 6.633701 2.183902 7.999281 7.101798 1.096179 5.299267 4.424660 4.752222 2.575648 3.123054 7.506224 2.538021 3.092633 8.650946 6.586615 8.168574 6.932950 1.766964 0.000000 6.569936 7.307791 10.177421 8.465507 6.004924 4.699010 3.490821 8.198761 7.187382 2.176545 8.975215 8.342366 1.096303 6.092952 4.863802 4.848413 3.769777 3.771811 8.812373 2.502364 2.504232 9.259472 7.969864 9.428334 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2.177975 6.576599 5.274237 1.108938 7.121501 7.138173 2.181195 4.727625 2.575211 3.133030 2.532283 3.093378 7.186308 0.000000 5.346040 5.030383 8.562922 6.520641 4.225386 2.785467 2.180145 6.905315 5.151510 1.109046 7.322013 7.193958 2.181832 4.413600 3.114302 2.568668 3.094053 2.535043 7.714534 1.774574 0.000000 4.070908 2.437021 2.454441 1.029336 3.435281 4.579341 5.951513 3.430633 2.057596 7.141771 2.058557 4.226716 8.492238 3.858590 4.705356 4.634578 6.205559 6.143439 4.134245 7.229443 7.175960 0.000000 3.047030 5.795795 4.191145 4.338679 3.833037 5.075745 5.137770 2.180815 4.599689 6.653287 3.486813 1.102483 7.187497 3.368320 5.649362 5.817070 4.671163 4.890179 2.502895 7.093808 7.241674 5.244336 0.000000 3.856295 5.627391 3.035954 3.777518 4.330908 5.813738 6.266540 2.184592 4.500061 7.811537 2.757352 1.105314 8.558866 3.913398 6.358151 6.369027 5.999042 6.021375 2.519618 8.222102 8.239916 4.439321 1.794261 0.000000 3.132369 4.468347 3.700836 3.245593 2.975181 4.366223 4.750032 2.212256 3.412729 6.279756 2.847914 1.104167 7.045467 2.279451 5.106328 4.823150 4.676479 4.376435 3.111390 6.813089 6.612414 4.065506 1.788172 1.788013 0.000000 5.968275 6.862604 9.541193 7.833093 5.312310 4.271311 2.840401 7.453138 6.625777 2.198418 8.289017 7.368290 1.106354 5.120311 4.814061 4.462667 3.163317 2.613310 8.158089 3.108062 2.548544 8.666248 7.056989 8.425662 6.843816 0.000000 5.456531 7.123333 9.337006 7.819443 5.322623 4.275629 2.838835 7.147813 6.721888 2.198138 8.111192 7.313886 1.106245 5.395158 4.481424 4.811354 2.613051 3.161472 7.657399 2.547067 3.108307 8.710467 6.904809 8.408523 7.039499 1.786061 0.000000 6.643577 7.396786 10.354186 8.559808 6.087334 4.761858 3.535344 8.351914 7.295122 2.202050 9.102734 8.549016 1.105248 6.190944 4.931833 4.928053 3.815082 3.814971 8.980496 2.527596 2.527723 9.339080 8.286072 9.641980 8.116021 1.786522 1.786712 0.000000 1.2982454 0.3486357 0.2966795 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= 164 164 164 164 164 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 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= 6328 NPrTT= 31193 LenC2= 5769 LenP2D= 18821. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 2.60D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 164 164 164 164 164 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -954.051443359319 -953.896919154748 0.154524204571 -954.312367050118 -0.415447895371 -954.408481250932 -0.096114200813 -954.425825790783 -0.017344539852 -954.433301305526 -0.007475514743 -954.433669647455 -0.000368341929 -954.433680036314 -0.000010388860 -954.433681527142 -0.000001490828 -954.433744749003 -0.000063221861 -954.433744691298 0.000000057704 -954.433744884397 -0.000000193099 -954.433744988559 -0.000000104161 -954.433745005666 -0.000000017107 -954.433745005978 -0.000000000312 -954.433745006025 -0.000000000047 -954.433745006033 -0.000000000009 -954.433745006 17 9.513701946183e+02 -4.107890347771e+03 1.269881629532e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288920. IVT= 105294 IEndB= 105294 NGot= 402653184 MDV= 301777585 LenX= 301777585 LenY= 301748920 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.26332146e-01 8.72184252e-01 -5.14301256e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.024172807 0.025477534 0.037722379 -0.024023131 -0.065816380 -0.010479180 0.071355142 0.004450659 0.009998953 -0.006413106 0.007556824 0.000574344 -0.001937507 -0.009336614 -0.015186676 -0.007241628 -0.010881859 -0.005370420 -0.001214873 0.000125635 0.003424195 0.017267024 0.007016252 0.006381453 0.031658403 0.041566801 0.001255088 -0.000212784 -0.001003423 0.000329280 -0.045801577 -0.012837503 -0.008012701 0.005415173 0.013293526 -0.015294274 -0.006422438 -0.000221762 0.001188523 -0.000459050 -0.003590881 0.006957953 0.002452677 0.002524069 -0.001129638 0.002181121 0.005689762 0.000269687 -0.000066509 -0.000379120 0.000853047 0.000008271 -0.001307456 -0.002120465 -0.004451078 -0.010596178 -0.009578121 0.001066323 0.000483591 0.000640726 0.000845788 -0.000352066 -0.000950619 -0.005054730 0.007189632 0.000154229 -0.002054358 0.001076557 0.002567197 0.003027976 -0.000740149 -0.000081259 -0.002228872 -0.004005410 -0.002269435 0.000645079 0.000871475 -0.006696672 0.001896745 0.005328876 0.003418915 -0.006065273 -0.001582391 0.001433492 0.071355142 0.015450708 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -954.450547314015 -954.450583770424 -0.000036456409 -954.450583804413 -0.000000033989 -954.450583892996 -0.000000088583 -954.450584032292 -0.000000139296 -954.450584037725 -0.000000005433 -954.450584037875 -0.000000000150 -954.450584037882 -0.000000000007 -954.450584037861 0.000000000021 -954.450584038 9 9.506284994569e+02 -4.072012936975e+03 1.252385264387e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288920. IVT= 105294 IEndB= 105294 NGot= 402653184 MDV= 301777585 LenX= 301777585 LenY= 301748920 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.098502 -18.774868 -18.774143 -14.066479 -10.040991 -10.040302 -9.965777 -9.963497 -9.917202 -9.910447 -9.898650 -9.895580 -9.884416 -7.699454 -5.722786 -5.718690 -5.707883 -0.995706 -0.979506 -0.870369 -0.776088 -0.742454 -0.708509 -0.655368 -0.639600 -0.610921 -0.594674 -0.562400 -0.525065 -0.513699 -0.470664 -0.451172 -0.428616 -0.423510 -0.407370 -0.406735 -0.394124 -0.385514 -0.374956 -0.371393 -0.366514 -0.353503 -0.339006 -0.332458 -0.323867 -0.315311 -0.298932 -0.295013 -0.290221 -0.282853 -0.263929 -0.253120 -0.230200 -0.209585 -0.097578 -0.036695 -0.016863 0.007937 0.053464 0.072077 0.086554 0.089307 0.098194 0.107793 0.114564 0.126260 0.128736 0.139940 0.143767 0.148886 0.153047 0.159952 0.165772 0.176062 0.181425 0.185138 0.193768 0.201462 0.210110 0.211193 0.231235 0.235794 0.244236 0.247195 0.263688 0.273287 0.274905 0.283724 0.292146 0.307671 0.312137 0.327321 0.329456 0.344725 0.352967 0.360874 0.366867 0.370152 0.392057 0.410289 0.415388 0.430828 0.439654 0.448768 0.464630 0.477189 0.481459 0.496269 0.498809 0.517441 0.555298 0.564686 0.593528 0.618717 0.643237 0.670448 0.710487 0.730674 0.757595 0.769692 0.786463 0.807554 0.819156 0.856437 0.876630 0.883887 0.897554 0.916763 0.932750 0.953326 0.985634 0.988718 1.002627 1.024466 1.035015 1.075479 1.078847 1.083407 1.105957 1.112442 1.152102 1.164860 1.193809 1.205981 1.228008 1.270488 1.313269 1.375452 1.472332 1.647669 1.654584 5.139034 5.155539 5.268507 7.397633 22.362857 22.409774 22.518465 22.553069 22.576200 22.607830 22.624399 22.659650 22.675503 31.443982 41.514477 41.519428 191.637476 121.096165 29.117074 29.117150 22.043597 15.957340 15.957541 15.957302 15.956845 15.956883 15.957218 15.958121 15.958834 15.957658 18.392747 17.453092 17.459342 17.473711 2.417464 2.617346 2.271357 1.593113 1.465088 1.457599 1.625075 1.767480 1.832209 1.614107 1.440659 1.244391 1.415832 1.381305 1.248196 1.392188 1.153954 1.177966 1.892205 1.750940 1.855344 1.212546 1.223777 1.353454 1.252936 1.563008 1.362502 1.292466 1.643239 1.280587 1.440681 1.321983 1.125118 2.176101 2.245700 2.436412 1.999302 2.212605 2.226826 1.979432 2.222277 1.319484 1.193410 1.029289 1.388849 1.238600 1.399936 1.478121 1.039221 1.401885 1.267649 1.234006 1.285543 1.301734 1.674564 1.529978 0.868930 1.151084 1.209775 1.238766 1.425473 1.493117 1.337009 1.550517 1.439800 1.960890 1.515960 1.556682 1.543353 1.392182 1.513820 1.474396 1.348506 1.522948 1.796024 1.689226 1.709177 1.591788 1.597239 1.856125 1.809227 2.120606 1.931288 2.346478 2.573924 2.354320 2.335021 1.684251 2.789308 2.811480 2.702677 2.391841 2.515932 2.501867 2.079829 2.229239 2.304285 2.313541 2.193888 2.423670 2.503080 2.627987 2.602694 2.628226 2.802778 2.575029 2.960941 2.675465 2.793552 2.864813 2.973817 3.059943 3.173754 2.923116 3.097751 3.017811 2.929615 2.566055 2.695313 2.584523 2.637149 2.637752 2.786273 2.614958 2.670601 2.606657 2.720357 2.816526 2.855273 2.829591 3.555743 2.907402 5.147924 5.123962 13.864305 13.865604 13.867159 29.723204 57.409188 57.407046 57.409826 57.404000 57.405847 57.382983 57.394375 57.380279 57.373980 80.074809 105.844503 105.844961 495.191514 9.506284994569D+02 PT1175.100S 2018-02-23T13:12:17.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 S O O N C C C C C C C C C H H H H H H H H H H H H H H H 0.270878 -0.183287 -0.182559 -0.399308 -0.591322 -0.414667 -0.332780 -0.560060 0.257046 -0.354142 0.227568 -0.652595 -0.708466 0.299596 0.235752 0.250210 0.214204 0.186651 0.303121 0.200728 0.199416 0.352217 0.252162 0.249678 0.229418 0.213295 0.215397 0.221848 0.00000 -10.04030 -9.96578 -9.96350 -9.91720 -9.91045 -9.89865 -9.89558 -9.88442 -7.69945 -5.72279 -5.71869 -5.70788 -0.99571 -0.97951 -0.87037 -0.77609 -0.74245 -0.70851 -0.65537 -0.63960 -0.61092 -0.59467 -0.56240 -0.52506 -0.51370 -0.47066 -0.45117 -0.42862 -0.42351 -0.40737 -0.40674 -0.39412 -0.38551 -0.37496 -0.37139 -0.36651 -0.35350 -0.33901 -0.33246 -0.32387 -0.31531 -0.29893 -0.29501 -0.29022 -0.28285 -0.26393 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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 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 1 S 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0.51118 0.26368 0.51087 0.27939 0.51071 0.27720 0.51117 0.26970 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 S O O N C C C C C C C C C H H H H H H H H H H H H H H H 0.206768 -0.214825 -0.214420 -0.355249 -0.533937 -0.395595 -0.332307 -0.508091 0.244124 -0.352752 0.213973 -0.636841 -0.695562 0.294467 0.229358 0.247818 0.209107 0.182252 0.295814 0.199511 0.197927 0.355363 0.249201 0.247807 0.225136 0.209740 0.212085 0.219130 0.00000 -7.32285918e-01 8.30808977e-01 -5.25319270e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8613 2.1117 -1.3352 3.1155 -95.3021 -90.5087 -85.7740 1.2386 -2.6806 -2.7494 -4.7738 0.0195 4.7543 1.2386 -2.6806 -2.7494 -52.8511 -9.1256 -14.2813 28.6138 -23.4969 -12.3039 10.2577 -11.2395 1.8101 -0.6278 -4180.4940 -962.3121 -290.2782 -24.0262 -45.4256 -1.7541 -29.8857 15.3264 -18.9497 -734.7278 -671.4284 -197.2441 -3.3665 6.6716 1.2989 0 -954.450584 5.075E-9 5.49E-5 -3.5492314,0.0145244,3.534707,0.9208415,-1.9929797,-2.0441264 C01 [X(C9H15N1O2S1)] -0.7322859 0.830809 -0.5253193 @ -0.000077149 0.000065660 0.000018440 -0.000049245 -0.000173391 -0.000054860 0.000183654 0.000010880 -0.000000487 -0.000081823 0.000140662 0.000042812 0.000035243 0.000153957 0.000102301 -0.000118989 -0.000125355 -0.000028640 0.000021097 0.000005532 0.000017365 -0.000109073 0.000019458 0.000075669 0.000086081 -0.000052894 -0.000013073 -0.000013288 -0.000004271 0.000005480 0.000006138 -0.000121204 -0.000077039 0.000070687 0.000054402 -0.000107058 -0.000030752 0.000002853 0.000016249 0.000007607 -0.000013198 -0.000013953 0.000019454 0.000026377 0.000005523 0.000014840 0.000030208 -0.000006685 -0.000000029 -0.000004401 0.000004077 0.000003588 0.000008896 -0.000012115 0.000027637 -0.000014867 0.000011451 0.000006406 0.000002332 0.000008228 0.000001215 0.000007423 -0.000003143 0.000010129 -0.000030961 -0.000006167 -0.000004531 0.000000738 -0.000000331 0.000000727 -0.000021587 0.000003950 -0.000016783 -0.000000888 0.000004292 0.000007226 0.000012819 -0.000019306 0.000013138 0.000024279 0.000016684 -0.000013208 -0.000003457 0.000010334 186.16679999999997 AuxInfo=1/0/N:13,12,10,7,6,8,5,11,9,4,3,2,1/CRV:8.3,9.3,11.1,12.1/rA:28SO1O1NCCCCC3CC3CCHHHHHHHHHHHHHHH/rB:;;;s1;s5;s6;s1;s2s4s5;s7;s3s4s8;s8;s10;s5;s6;s6;s7;s7;s8;s10;s10;s4;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000256977 EM64L-G09RevD.01 23-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C9H15NO2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 186.16679999999997 0 1 AuxInfo=1/0/N:13,12,10,7,6,8,5,11,9,4,3,2,1/CRV:8.3,9.3,11.1,12.1/rA:28SO1O1NCCCCC3CC3CCHHHHHHHHHHHHHHH/rB:;;;s1;s5;s6;s1;s2s4s5;s7;s3s4s8;s8;s10;s5;s6;s6;s7;s7;s8;s10;s10;s4;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8579.inp" -scrdir="/scratch/" chk=000256977-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000256977 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 32 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 0 0 0 0 0 0 0 0 0 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| 0.000217 0.000068 0.069623 0.022162 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.434825e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 914.5486034311 168 384 168 54 54 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 0 186.16679999999997 AuxInfo=1/0/N:13,12,10,7,6,8,5,11,9,4,3,2,1/CRV:8.3,9.3,11.1,12.1/rA:28SO1O1NCCCCC3CC3CCHHHHHHHHHHHHHHH/rB:;;;s1;s5;s6;s1;s2s4s5;s7;s3s4s8;s8;s10;s5;s6;s6;s7;s7;s8;s10;s10;s4;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.991962 0.000000 3.971690 4.593516 0.000000 3.077885 2.300784 2.308453 0.000000 1.904427 2.452782 4.367654 2.535608 0.000000 2.820146 2.868436 5.795622 3.824189 1.541975 0.000000 3.341407 4.336719 6.851778 5.100627 2.580787 1.544205 0.000000 1.897207 4.362231 2.438342 2.529213 2.845849 4.258759 4.916573 0.000000 2.847549 1.259703 3.673388 1.414996 1.531415 2.549413 3.925483 3.112138 0.000000 4.711455 5.235286 8.247465 6.379628 3.952456 2.565349 1.545620 6.395287 5.103381 0.000000 2.837292 3.665334 1.259707 1.412646 3.115441 4.560547 5.594180 1.526232 2.585700 6.997447 0.000000 2.882106 5.002105 3.244931 3.381036 3.377530 4.804917 5.182330 1.545744 3.819528 6.726905 2.536626 0.000000 5.667712 6.676792 9.387798 7.665870 5.152765 3.946568 2.572266 7.326707 6.448987 1.543552 8.135457 7.467512 0.000000 2.464637 2.985375 4.619093 2.973181 1.108507 2.175799 2.734631 2.982842 2.145785 4.193041 3.406131 2.963826 5.193121 0.000000 2.930899 3.108751 5.919313 4.022921 2.173825 1.107591 2.190105 4.531462 2.867706 2.805420 4.747383 5.370578 4.249426 3.084189 0.000000 3.787346 2.484493 6.234351 4.056190 2.149564 1.106232 2.185373 4.988559 2.649113 2.806002 5.042779 5.431552 4.242327 2.570284 1.771091 0.000000 2.893364 4.948739 6.725026 5.270552 2.831283 2.189455 1.108350 4.580214 4.300981 2.179600 5.498299 4.893844 2.799280 3.028453 2.559596 3.104339 0.000000 3.765191 4.567835 7.003477 5.290200 2.811030 2.180678 1.110484 5.039743 4.149707 2.179778 5.755180 4.972694 2.798812 2.507929 3.102719 2.534181 1.775992 0.000000 2.420619 5.298120 2.577818 3.347458 3.801347 5.098937 5.673117 1.102674 4.065959 7.104895 2.119098 2.178012 7.965502 4.022240 5.218697 5.916042 5.170969 5.882099 0.000000 4.771798 5.379212 8.336409 6.504693 4.238430 2.792568 2.177975 6.576600 5.274237 1.108938 7.121500 7.138173 2.181195 4.727626 2.575212 3.133030 2.532284 3.093378 7.186308 0.000000 5.346039 5.030383 8.562922 6.520641 4.225386 2.785468 2.180146 6.905315 5.151509 1.109047 7.322013 7.193959 2.181832 4.413600 3.114302 2.568668 3.094054 2.535043 7.714535 1.774575 0.000000 4.070908 2.437021 2.454442 1.029336 3.435281 4.579341 5.951513 3.430632 2.057597 7.141771 2.058557 4.226716 8.492237 3.858590 4.705356 4.634578 6.205559 6.143438 4.134245 7.229443 7.175961 0.000000 3.047030 5.795795 4.191146 4.338679 3.833037 5.075745 5.137770 2.180816 4.599689 6.653287 3.486813 1.102484 7.187496 3.368321 5.649362 5.817071 4.671162 4.890179 2.502896 7.093808 7.241674 5.244336 0.000000 3.856295 5.627391 3.035954 3.777518 4.330908 5.813737 6.266540 2.184592 4.500062 7.811537 2.757353 1.105314 8.558865 3.913399 6.358151 6.369028 5.999042 6.021374 2.519618 8.222102 8.239916 4.439322 1.794261 0.000000 3.132369 4.468347 3.700836 3.245592 2.975181 4.366223 4.750032 2.212256 3.412728 6.279755 2.847914 1.104167 7.045466 2.279451 5.106327 4.823151 4.676479 4.376435 3.111390 6.813089 6.612414 4.065505 1.788172 1.788013 0.000000 5.968275 6.862604 9.541194 7.833094 5.312311 4.271311 2.840402 7.453139 6.625777 2.198418 8.289017 7.368291 1.106354 5.120311 4.814061 4.462668 3.163317 2.613310 8.158090 3.108062 2.548544 8.666249 7.056989 8.425663 6.843816 0.000000 5.456530 7.123333 9.337005 7.819443 5.322623 4.275629 2.838834 7.147813 6.721887 2.198137 8.111191 7.313886 1.106244 5.395158 4.481424 4.811354 2.613051 3.161472 7.657399 2.547067 3.108307 8.710466 6.904808 8.408522 7.039499 1.786061 0.000000 6.643576 7.396786 10.354186 8.559808 6.087334 4.761858 3.535345 8.351915 7.295122 2.202050 9.102734 8.549016 1.105249 6.190944 4.931833 4.928053 3.815082 3.814971 8.980497 2.527595 2.527723 9.339080 8.286072 9.641980 8.116021 1.786523 1.786712 0.000000 C9H15NO2S 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 0 186.16679999999997 AuxInfo=1/0/N:13,12,10,7,6,8,5,11,9,4,3,2,1/CRV:8.3,9.3,11.1,12.1/rA:28SO1O1NCCCCC3CC3CCHHHHHHHHHHHHHHH/rB:;;;s1;s5;s6;s1;s2s4s5;s7;s3s4s8;s8;s10;s5;s6;s6;s7;s7;s8;s10;s10;s4;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2982455 0.3486357 0.2966795 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= 6328 NPrTT= 31193 LenC2= 5769 LenP2D= 18821. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 2.60D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 163 163 163 163 163 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -954.062979675828 -953.761738283953 0.301241391875 -954.279591505237 -0.517853221284 -954.435869215477 -0.156277710240 -954.445087001848 -0.009217786371 -954.450470228323 -0.005383226475 -954.450616701959 -0.000146473635 -954.450647529404 -0.000030827446 -954.450653185131 -0.000005655727 -954.450587485203 0.000065699928 -954.450587373025 0.000000112178 -954.450587824539 -0.000000451514 -954.450587852543 -0.000000028004 -954.450587922025 -0.000000069481 -954.450587923351 -0.000000001326 -954.450587923365 -0.000000000014 -954.450587923417 -0.000000000052 -954.450587923 17 9.506285243946e+02 -4.072012962899e+03 1.252385247150e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=103289200. IVT= 105574 IEndB= 105574 NGot= 402653184 MDV= 301777305 LenX= 301777305 LenY= 301748640 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= 14196 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= 402652732 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=103191923. 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= 14196 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= 7.08D-15 1.15D-09 XBig12= 2.25D+02 9.05D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 7.08D-15 1.15D-09 XBig12= 1.39D+02 3.26D+00. 84 vectors produced by pass 2 Test12= 7.08D-15 1.15D-09 XBig12= 2.09D-01 5.70D-02. 84 vectors produced by pass 3 Test12= 7.08D-15 1.15D-09 XBig12= 2.11D-04 1.22D-03. 49 vectors produced by pass 4 Test12= 7.08D-15 1.15D-09 XBig12= 2.07D-08 2.10D-05. 4 vectors produced by pass 5 Test12= 7.08D-15 1.15D-09 XBig12= 2.66D-12 1.68D-07. 2 vectors produced by pass 6 Test12= 7.08D-15 1.15D-09 XBig12= 6.26D-16 3.41D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 391 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 125.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 163.198 -12.157 123.314 -0.465 3.024 90.679 269.866 -45.899 231.316 -6.066 21.750 160.533 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1097.800S 2018-02-23T13:16:59.000+01:00 -88.09851 -18.77487 -18.77414 -14.06647 -10.04099 -10.04030 -9.96578 -9.96350 -9.91720 -9.91045 -9.89865 -9.89558 -9.88442 -7.69946 -5.72279 -5.71869 -5.70789 -0.99570 -0.97950 -0.87037 -0.77609 -0.74245 -0.70851 -0.65537 -0.63960 -0.61092 -0.59467 -0.56240 -0.52507 -0.51370 -0.47066 -0.45117 -0.42861 -0.42351 -0.40737 -0.40673 -0.39412 -0.38551 -0.37496 -0.37139 -0.36651 -0.35350 -0.33901 -0.33246 -0.32387 -0.31531 -0.29893 -0.29502 -0.29022 -0.28285 -0.26393 -0.25312 -0.23020 -0.20959 -0.09758 -0.03670 -0.01686 0.00793 0.05347 0.07208 0.08656 0.08930 0.09820 0.10779 0.11456 0.12627 0.12874 0.13994 0.14377 0.14889 0.15305 0.15996 0.16578 0.17606 0.18143 0.18514 0.19377 0.20146 0.21011 0.21120 0.23123 0.23579 0.24424 0.24720 0.26370 0.27329 0.27490 0.28374 0.29216 0.30767 0.31214 0.32733 0.32945 0.34472 0.35297 0.36087 0.36686 0.37015 0.39206 0.41028 0.41538 0.43083 0.43965 0.44877 0.46464 0.47719 0.48146 0.49627 0.49881 0.51744 0.55530 0.56469 0.59353 0.61871 0.64324 0.67045 0.71048 0.73068 0.75760 0.76969 0.78647 0.80756 0.81916 0.85644 0.87664 0.88388 0.89755 0.91676 0.93275 0.95330 0.98563 0.98872 1.00263 1.02446 1.03501 1.07549 1.07885 1.08341 1.10595 1.11244 1.15210 1.16485 1.19381 1.20598 1.22801 1.27049 1.31326 1.37545 1.47233 1.64767 1.65458 5.13902 5.15553 5.26848 7.39763 22.36286 22.40978 22.51847 22.55307 22.57620 22.60783 22.62440 22.65965 22.67550 31.44399 41.51448 41.51943 191.63747 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 S O O N C C C C C C C C C H H H H H H H H H H H H H H H 0.206738 -0.214841 -0.214389 -0.355212 -0.533977 -0.395591 -0.332272 -0.508071 0.244189 -0.352788 0.213872 -0.636740 -0.695490 0.294480 0.229363 0.247811 0.209091 0.182245 0.295811 0.199513 0.197925 0.355357 0.249175 0.247785 0.225114 0.209722 0.212067 0.219115 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 N C C C C C C C C C 0.206738 -0.214841 -0.214389 0.000145 -0.239497 0.081582 0.059064 -0.212260 0.244189 0.044650 0.213872 0.085334 -0.054586 0.00000 -7.20935857e-01 -8.05758886e-01 5.77557140e-01 1.63198391e+02 -1.21574868e+01 1.23313556e+02 -4.65461228e-01 3.02433840e+00 9.06793680e+01 -8.5875 -0.0017 -0.0017 -0.0010 7.5643 9.9853 22.5839 46.4893 67.6658 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 22.2673 46.4464 67.5298 74.9859 114.8096 124.8152 140.9246 205.3374 219.5738 226.3890 231.7190 243.2640 288.9678 309.2031 366.4408 399.4234 433.6432 439.4735 504.6687 542.3678 662.9903 678.0740 701.4111 712.8714 734.1810 797.7224 807.5099 824.1109 875.3535 912.3006 931.7552 991.5922 1014.8441 1053.5013 1056.3092 1061.8049 1075.9278 1111.1862 1115.9649 1184.9100 1212.3903 1234.4661 1243.0446 1254.5086 1270.6119 1286.8683 1292.2938 1294.4632 1308.7040 1340.0784 1358.8638 1383.9207 1390.7904 1392.0592 1460.4100 1465.4247 1468.4669 1474.2444 1477.1414 1477.6544 1488.2452 1612.6801 1628.8631 2959.8130 2970.7547 2973.9380 2987.1147 2992.0446 2996.1453 3003.5945 3028.0757 3058.4947 3066.5685 3070.8264 3074.2423 3088.6167 3106.9561 3468.7190 7.0096 2.5305 2.0699 3.6154 3.3102 3.4432 4.0005 1.4971 1.4403 2.9240 1.7084 3.0332 4.0814 4.6190 8.2603 4.0593 5.8500 4.0360 5.0209 7.2815 5.1297 2.9987 2.2528 4.1004 1.2103 1.4770 2.5228 1.5168 2.6716 1.8208 1.4125 1.8850 3.8745 2.2478 1.7866 1.4579 2.4606 2.0417 2.4256 1.4835 1.4056 1.3779 1.2753 1.9663 1.4043 1.3424 1.1002 1.4347 3.9201 1.4772 1.6199 1.5646 1.2154 1.2931 1.0722 1.0465 1.0704 1.0519 1.0568 1.0497 1.0875 11.3809 4.7021 1.0606 1.0600 1.0364 1.0740 1.0358 1.0677 1.0973 1.1023 1.1022 1.0870 1.1009 1.0993 1.0980 1.1002 1.0750 0.0020 0.0032 0.0056 0.0120 0.0257 0.0316 0.0468 0.0372 0.0409 0.0883 0.0540 0.1058 0.2008 0.2602 0.6535 0.3816 0.6481 0.4593 0.7534 1.2620 1.3285 0.8124 0.6530 1.2277 0.3844 0.5538 0.9692 0.6069 1.2061 0.8929 0.7225 1.0920 2.3511 1.4698 1.1745 0.9684 1.6782 1.4853 1.7798 1.2272 1.2173 1.2372 1.1610 1.8232 1.3358 1.3098 1.0826 1.4164 3.9557 1.5629 1.7623 1.7655 1.3852 1.4764 1.3473 1.3241 1.3600 1.3470 1.3586 1.3503 1.4191 17.4391 7.3503 5.4743 5.5119 5.4008 5.6464 5.4634 5.6469 5.8328 5.9549 6.0748 6.0227 6.1165 6.1211 6.1713 6.2571 7.6211 0.2031 0.2240 0.0296 0.6262 1.4173 5.4000 2.6516 0.5823 0.5456 4.4317 1.0519 1.1541 2.3774 0.1382 21.6496 0.4904 1.3672 3.2483 28.6492 0.0588 1.5521 3.0134 3.5052 8.5645 13.4278 6.7922 0.8230 99.7862 1.2205 3.4612 12.0256 22.1166 3.6101 1.3307 7.1063 18.9168 1.3955 2.0495 8.0616 1.2681 13.6096 61.2386 3.1487 140.2423 13.1511 40.2194 1.9620 58.8236 81.4956 2.8076 3.3023 4.1209 13.1558 14.2072 3.6012 15.6979 0.6140 10.5435 7.4181 10.2468 18.5859 115.8260 375.3473 5.5225 48.5523 35.2114 9.9840 11.3354 27.3540 1.3047 16.4286 12.8864 0.9094 90.1272 52.1159 18.1604 14.3691 41.0545 16 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.03 0.08 -0.15 -0.01 0.05 -0.25 0.04 -0.03 0.38 0.01 0.01 0.06 0.00 0.03 -0.09 -0.02 0.00 -0.04 0.02 -0.01 0.05 -0.02 0.01 -0.06 -0.01 0.04 -0.11 -0.01 -0.05 0.10 0.01 0.00 0.15 -0.11 -0.16 -0.13 0.03 -0.05 0.22 0.05 0.00 -0.10 -0.08 -0.02 -0.04 0.00 0.01 -0.05 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