Gaussian 09 GINC-KIMIK2032 CBGUSER 000236243 EM64L-G09RevD.01 16-Dec-2017 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 238.19829999999985 0 1 AuxInfo=1/0/N:17,16,14,13,11,10,9,8,12,7,6,15,5,3,4,2,1/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.2,14.1,15.1/rA:28SOO1O1N2C3C3C3CC3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;;;s1s5;s1;s5s7;s6;s7;s8;s3s9;s10;s11s13;s2s4s12;s2;s16;s9;s9;s10;s11;s13;s14;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-728.inp" -scrdir="/scratch/" chk=000236243.chk nprocshared=4 mem=7GB #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 000236243 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 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 R29 1 1 2 2 3 4 5 5 6 7 7 8 9 9 9 10 10 11 11 12 13 13 14 16 16 16 17 17 17 6 7 15 16 12 15 6 8 9 8 10 11 12 18 19 13 20 14 21 15 14 22 23 17 24 25 26 27 28 1.8058 1.7507 1.3603 1.4709 1.2041 1.2021 1.3029 1.4242 1.4792 1.421 1.3911 1.4037 1.5052 1.1223 1.1212 1.396 1.0886 1.3928 1.0889 1.5457 1.4083 1.0894 1.0898 1.5115 1.1042 1.1064 1.0981 1.0977 1.1009 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 15 6 1 1 5 1 1 8 5 5 7 6 6 6 12 12 18 7 7 13 8 8 14 3 3 9 10 10 14 11 11 13 2 2 4 2 2 2 17 17 24 16 16 16 26 26 27 1 2 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 7 16 8 5 9 9 8 10 10 7 11 11 12 18 19 18 19 19 13 20 20 14 21 21 9 15 15 14 22 22 13 23 23 4 12 12 17 24 25 24 25 25 26 27 28 27 28 28 89.0131 118.4114 111.3633 115.0168 117.8288 127.1543 109.9316 128.8626 121.2058 114.6752 124.921 120.4038 111.4947 110.163 110.1053 110.0795 110.713 104.0388 118.0012 121.0894 120.9094 118.0222 120.1269 121.851 124.6116 121.7809 113.5961 121.1313 119.6584 119.2103 121.2357 119.6082 119.1561 125.3564 107.6968 126.9395 109.943 108.1987 100.1472 113.0328 113.6119 111.0283 111.2894 111.9034 111.5017 107.4294 107.1136 107.3515 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 6 6 16 16 15 15 15 8 8 6 6 1 1 1 5 5 5 1 1 10 10 1 1 8 8 5 5 7 7 6 6 18 18 19 19 7 7 20 20 8 8 21 21 3 3 9 9 10 10 22 22 2 2 2 24 24 24 25 25 25 1 1 1 1 2 2 2 2 2 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 16 16 16 16 16 6 6 7 7 15 15 16 16 16 6 6 8 8 9 9 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 14 14 14 14 17 17 17 17 17 17 17 17 17 5 9 8 10 4 12 17 24 25 1 9 7 11 12 18 19 12 18 19 5 11 5 11 13 20 13 20 14 21 14 21 3 15 3 15 3 15 14 22 14 22 13 23 13 23 2 4 2 4 11 23 11 23 26 27 28 26 27 28 26 27 28 -0.0183 -179.9883 0.0094 -179.9777 1.9182 -179.012 -76.0964 47.7812 164.0489 0.021 179.9878 -0.0134 179.9771 0.0792 122.605 -123.2154 -179.8868 -57.361 56.8186 -0.0003 -179.9914 179.988 -0.0031 179.9908 0.0062 0.005 -179.9797 -179.9907 -0.0077 -0.0007 179.9824 0.0554 -178.7332 -122.5183 58.6931 123.0034 -55.7851 -0.0033 -179.9906 179.9814 -0.0059 0.0023 179.9899 -179.9804 0.0072 96.6559 -84.2932 -84.517 94.5338 -0.0003 -179.988 179.987 -0.0007 -171.9253 -51.7166 68.5399 67.0586 -172.7327 -52.4762 -60.6313 59.5774 179.8339 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 149 168 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= 8256 NPrTT= 42005 LenC2= 6970 LenP2D= 22404. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 6.90D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 149 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00048 0.00454 0.00629 0.00696 0.01033 0.01242 0.01777 0.01835 0.01951 0.02041 0.02077 0.02082 0.02124 0.02145 0.02174 0.02370 0.02887 0.03761 0.04387 0.05038 0.05176 0.05607 0.05679 0.05885 0.06501 0.11134 0.11632 0.13775 0.14281 0.15654 0.15988 0.16000 0.16001 0.16006 0.16022 0.16182 0.20253 0.21069 0.22039 0.22607 0.23572 0.24533 0.24873 0.24985 0.25053 0.25427 0.25627 0.26213 0.27396 0.28686 0.29242 0.31244 0.31427 0.31489 0.32228 0.32982 0.33238 0.33594 0.33809 0.33918 0.34116 0.34852 0.34888 0.34947 0.34991 0.37197 0.37983 0.42102 0.42689 0.43892 0.45458 0.46025 0.47239 0.49758 0.60824 0.64809 0.91451 1.03355 RFO step: Lambda=-4.80470857D-07. 1 2 3 0.00260067 0.00000379 0.00000000 0.00000250 0.00000011 0.00000011 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 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 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 3.51328 3.42587 2.63065 2.84170 2.36506 2.35448 2.49213 2.66283 2.84505 2.70672 2.66378 2.67504 2.86678 2.09594 2.09500 2.66894 2.06791 2.66015 2.06742 2.93971 2.68847 2.06996 2.06954 2.89178 2.08635 2.08067 2.08930 2.08502 2.08378 1.51246 2.03410 1.96446 2.01051 2.15990 2.11274 1.93152 2.23462 2.11704 2.00584 2.18349 2.09386 2.06846 1.90293 1.90111 1.88328 1.88839 1.80100 2.06098 2.11892 2.10329 2.07353 2.08252 2.12714 2.18016 2.06789 2.03514 2.11228 2.08269 2.08822 2.10869 2.08932 2.08518 2.18238 1.93080 2.16998 1.92927 1.88685 1.80294 1.94817 1.96233 1.92773 1.90882 1.93787 1.93796 1.88703 1.88569 1.90502 0.00029 -3.13215 -0.00083 -3.13921 -0.01731 3.13242 -1.49036 0.64674 2.68997 0.00036 3.13307 -0.00106 3.13976 -0.04537 2.11676 -2.21293 3.10589 -1.01516 0.93833 0.00126 -3.13960 3.13989 -0.00097 3.13928 -0.00257 0.00120 -3.14065 -3.14068 0.00070 0.00011 3.14149 0.01003 -3.13119 -2.16178 0.98019 2.18383 -0.95739 -0.00061 3.14088 3.14124 -0.00046 0.00048 -3.14136 -3.14089 0.00045 3.07857 -0.05495 -0.06337 3.08630 -0.00023 -3.14157 3.14146 0.00012 -3.06007 -0.97910 1.14373 1.12230 -3.07992 -0.95708 -1.05532 1.02565 -3.13470 -0.00007 -0.00003 -0.00015 0.00006 -0.00020 -0.00007 -0.00006 0.00006 -0.00002 0.00003 0.00004 0.00001 0.00006 -0.00003 0.00000 0.00003 0.00001 0.00004 -0.00001 0.00002 0.00001 0.00000 0.00002 -0.00012 0.00001 -0.00001 -0.00001 0.00003 0.00002 0.00002 0.00012 -0.00002 0.00003 -0.00013 0.00010 -0.00002 0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00010 0.00008 0.00000 -0.00001 0.00006 -0.00002 -0.00001 0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00011 0.00006 0.00005 -0.00001 0.00002 -0.00001 0.00003 -0.00001 -0.00002 -0.00006 0.00007 -0.00001 -0.00003 -0.00002 0.00002 0.00003 -0.00001 0.00000 -0.00002 0.00004 0.00006 -0.00002 -0.00002 -0.00005 0.00006 0.00004 -0.00005 -0.00003 0.00000 0.00007 0.00000 0.00001 0.00001 -0.00006 -0.00004 0.00002 0.00003 0.00002 -0.00001 0.00001 0.00000 -0.00003 -0.00001 0.00003 0.00002 0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00002 0.00003 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00004 -0.00004 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00003 0.00000 0.00010 0.00001 0.00002 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00004 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00004 0.00000 -0.00001 0.00005 -0.00004 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00004 0.00010 -0.00004 0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00005 0.00000 -0.00005 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00007 -0.00005 -0.00002 -0.00011 0.00009 0.00005 -0.00002 0.00001 -0.00001 0.00006 -0.00001 -0.00007 0.00004 -0.00001 0.00000 0.00118 0.00083 -0.00101 -0.00047 0.00011 -0.00001 -0.00078 -0.00082 -0.00077 -0.00098 -0.00065 0.00015 0.00052 0.00048 0.00055 0.00057 0.00012 0.00019 0.00021 0.00075 0.00040 0.00025 -0.00010 -0.00053 -0.00034 0.00006 0.00025 -0.00032 -0.00025 0.00007 0.00014 0.00026 0.00031 0.00014 0.00019 0.00016 0.00021 0.00000 0.00008 -0.00019 -0.00011 -0.00001 -0.00002 -0.00008 -0.00009 -0.00119 -0.00130 -0.00123 -0.00135 -0.00003 -0.00001 -0.00010 -0.00009 -0.00015 -0.00007 -0.00013 -0.00017 -0.00009 -0.00015 -0.00015 -0.00008 -0.00013 -0.00023 -0.00003 -0.00050 0.00010 -0.00018 -0.00004 -0.00010 0.00010 0.00007 0.00003 0.00005 0.00006 0.00021 -0.00004 -0.00006 0.00009 0.00001 0.00008 -0.00002 -0.00007 0.00003 0.00000 0.00004 -0.00032 0.00006 0.00000 -0.00005 0.00008 0.00004 0.00005 0.00042 0.00000 0.00005 -0.00034 0.00030 -0.00004 0.00000 0.00005 -0.00005 0.00004 0.00001 0.00007 0.00004 -0.00003 -0.00020 0.00019 -0.00009 -0.00002 0.00004 -0.00002 -0.00009 0.00008 0.00000 -0.00039 0.00007 0.00032 -0.00006 0.00009 -0.00002 0.00011 -0.00005 -0.00006 -0.00034 0.00033 0.00000 0.00022 -0.00045 -0.00008 0.00019 -0.00004 0.00013 -0.00030 0.00021 0.00048 -0.00021 -0.00006 -0.00015 0.00056 0.00035 -0.00039 -0.00059 0.00037 0.00162 0.00276 0.00284 0.00276 -0.00057 -0.00036 0.00025 0.00042 -0.00077 -0.00095 -0.00106 -0.00099 -0.00118 -0.00128 0.00019 0.00002 0.00037 0.00020 0.00011 0.00004 -0.00010 -0.00018 -0.00034 -0.00026 -0.00016 -0.00008 0.00013 0.00049 0.00020 0.00056 0.00031 0.00067 -0.00004 -0.00004 0.00004 0.00004 0.00002 0.00003 -0.00006 -0.00006 0.00297 0.00420 0.00263 0.00387 0.00008 0.00007 0.00008 0.00008 0.00027 -0.00005 0.00023 0.00057 0.00025 0.00053 0.00028 -0.00004 0.00024 -0.00020 -0.00003 -0.00040 0.00011 -0.00016 -0.00004 -0.00009 0.00010 0.00005 0.00003 0.00005 0.00004 0.00019 -0.00005 -0.00004 0.00008 0.00001 0.00007 -0.00002 -0.00004 0.00003 0.00000 0.00003 -0.00030 0.00005 0.00000 -0.00004 0.00008 0.00004 0.00005 0.00038 -0.00001 0.00004 -0.00029 0.00026 -0.00004 0.00000 0.00004 -0.00004 0.00002 0.00002 0.00003 0.00014 -0.00007 -0.00019 0.00017 -0.00010 -0.00002 0.00004 -0.00002 -0.00008 0.00008 0.00000 -0.00033 0.00007 0.00026 -0.00006 0.00008 -0.00003 0.00010 -0.00004 -0.00005 -0.00027 0.00028 -0.00002 0.00010 -0.00036 -0.00003 0.00017 -0.00004 0.00013 -0.00024 0.00020 0.00041 -0.00017 -0.00007 -0.00016 0.00174 0.00118 -0.00140 -0.00106 0.00048 0.00161 0.00198 0.00202 0.00199 -0.00155 -0.00102 0.00039 0.00094 -0.00029 -0.00040 -0.00048 -0.00087 -0.00099 -0.00107 0.00094 0.00042 0.00062 0.00010 -0.00042 -0.00030 -0.00004 0.00007 -0.00066 -0.00051 -0.00008 0.00006 0.00039 0.00079 0.00034 0.00075 0.00047 0.00087 -0.00003 0.00004 -0.00015 -0.00007 0.00001 0.00000 -0.00014 -0.00015 0.00178 0.00290 0.00140 0.00252 0.00005 0.00006 -0.00002 -0.00002 0.00013 -0.00012 0.00011 0.00040 0.00016 0.00038 0.00013 -0.00012 0.00011 3.51308 3.42584 2.63025 2.84180 2.36489 2.35444 2.49204 2.66293 2.84510 2.70675 2.66382 2.67508 2.86697 2.09589 2.09496 2.66902 2.06792 2.66022 2.06740 2.93967 2.68850 2.06997 2.06957 2.89149 2.08640 2.08067 2.08927 2.08510 2.08382 1.51250 2.03448 1.96445 2.01054 2.15961 2.11300 1.93148 2.23463 2.11707 2.00579 2.18351 2.09388 2.06849 1.90307 1.90104 1.88309 1.88855 1.80090 2.06096 2.11895 2.10327 2.07345 2.08260 2.12714 2.17982 2.06795 2.03541 2.11222 2.08277 2.08820 2.10879 2.08927 2.08513 2.18211 1.93108 2.16996 1.92937 1.88649 1.80290 1.94834 1.96229 1.92786 1.90858 1.93807 1.93838 1.88686 1.88563 1.90486 0.00203 -3.13097 -0.00223 -3.14027 -0.01683 3.13403 -1.48839 0.64875 2.69196 -0.00119 3.13206 -0.00067 3.14070 -0.04566 2.11636 -2.21341 3.10502 -1.01615 0.93726 0.00220 -3.13918 3.14052 -0.00087 3.13886 -0.00287 0.00116 -3.14058 -3.14134 0.00019 0.00002 3.14155 0.01041 -3.13040 -2.16144 0.98094 2.18430 -0.95651 -0.00064 3.14092 3.14109 -0.00053 0.00049 -3.14136 -3.14103 0.00030 3.08035 -0.05205 -0.06197 3.08882 -0.00018 -3.14151 3.14144 0.00011 -3.05995 -0.97922 1.14384 1.12270 -3.07976 -0.95670 -1.05519 1.02553 -3.13459 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000203 0.000043 0.009170 0.002600 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.777649e-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 R29 1 1 2 2 3 4 5 5 6 7 7 8 9 9 9 10 10 11 11 12 13 13 14 16 16 16 17 17 17 6 7 15 16 12 15 6 8 9 8 10 11 12 18 19 13 20 14 21 15 14 22 23 17 24 25 26 27 28 1.8591 1.8129 1.3921 1.5038 1.2515 1.2459 1.3188 1.4091 1.5055 1.4323 1.4096 1.4156 1.517 1.1091 1.1086 1.4123 1.0943 1.4077 1.094 1.5556 1.4227 1.0954 1.0952 1.5303 1.104 1.101 1.1056 1.1033 1.1027 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-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 6 15 6 1 1 5 1 1 8 5 5 7 6 6 6 12 12 18 7 7 13 8 8 14 3 3 9 10 10 14 11 11 13 2 2 4 2 2 2 17 17 24 16 16 16 26 26 27 1 2 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 7 16 8 5 9 9 8 10 10 7 11 11 12 18 19 18 19 19 13 20 20 14 21 21 9 15 15 14 22 22 13 23 23 4 12 12 17 24 25 24 25 25 26 27 28 27 28 28 86.6573 116.5455 112.5551 115.1935 123.7532 121.0512 110.668 128.0344 121.2973 114.926 125.1047 119.9692 118.514 109.0301 108.9254 107.904 108.1966 103.1898 118.0855 121.4051 120.5094 118.8043 119.3195 121.8761 124.9137 118.4812 116.6051 121.0247 119.3291 119.6463 120.8189 119.709 119.4721 125.041 110.6266 124.3306 110.5389 108.1088 103.3006 111.6218 112.433 110.4509 109.3674 111.0319 111.0371 108.1188 108.0423 109.1494 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 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 7 7 6 6 16 16 15 15 15 8 8 6 6 1 1 1 5 5 5 1 1 10 10 1 1 8 8 5 5 7 7 6 6 18 18 19 19 7 7 20 20 8 8 21 21 3 3 9 9 10 10 22 22 2 2 2 24 24 24 25 25 1 1 1 1 2 2 2 2 2 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 16 16 16 16 6 6 7 7 15 15 16 16 16 6 6 8 8 9 9 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 14 14 14 14 17 17 17 17 17 17 17 17 5 9 8 10 4 12 17 24 25 1 9 7 11 12 18 19 12 18 19 5 11 5 11 13 20 13 20 14 21 14 21 3 15 3 15 3 15 14 22 14 22 13 23 13 23 2 4 2 4 11 23 11 23 26 27 28 26 27 28 26 27 0.0164 -179.4591 -0.0476 -179.8636 -0.992 179.4747 -85.3915 37.0553 154.1237 0.0209 179.5118 -0.0607 179.8949 -2.5995 121.2815 -126.7916 177.9546 -58.1645 53.7624 0.0722 -179.8859 179.9025 -0.0556 179.8674 -0.1473 0.0689 -179.9458 -179.9475 0.0403 0.0061 179.9939 0.5745 -179.4041 -123.8607 56.1607 125.1244 -54.8542 -0.0348 179.9592 179.9798 -0.0263 0.0276 -179.9869 -179.9599 0.0256 176.3891 -3.1481 -3.6308 176.8319 -0.0133 -179.9989 179.9927 0.0071 -175.3293 -56.0985 65.5311 64.303 -176.4662 -54.8365 -60.4653 58.7655 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 238.19829999999985 AuxInfo=1/0/N:17,16,14,13,11,10,9,8,12,7,6,15,5,3,4,2,1/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.2,14.1,15.1/rA:28SOO1O1N2C3C3C3CC3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;;;s1s5;s1;s5s7;s6;s7;s8;s3s9;s10;s11s13;s2s4s12;s2;s16;s9;s9;s10;s11;s13;s14;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.027293 0.000000 2.344108 3.124121 0.000000 5.214331 2.277690 3.193480 0.000000 2.635978 5.504833 4.053276 5.780776 0.000000 1.805771 4.416488 2.758182 4.661847 1.302936 0.000000 1.750669 6.543289 4.083011 6.775426 2.395346 2.493342 0.000000 2.603909 6.607890 4.655627 6.877335 1.424246 2.253466 1.421039 0.000000 2.818286 3.130946 2.402991 3.357921 2.492731 1.479198 3.928936 3.694407 0.000000 2.838346 7.784334 5.146044 8.006097 3.695696 3.881396 1.391111 2.450098 5.300197 0.000000 3.950046 7.911303 6.058898 8.196958 2.507556 3.590746 2.451292 1.403722 4.967708 2.852280 0.000000 2.880421 2.349026 1.204088 2.463205 3.726624 2.466837 4.454899 4.663558 1.505199 5.695721 6.038740 0.000000 4.077833 8.896749 6.420134 9.144230 4.201597 4.754218 2.389026 2.782825 6.229609 1.395988 2.440814 6.843891 0.000000 4.510299 8.950152 6.800531 9.225608 3.742156 4.638528 2.777275 2.397408 6.091163 2.442297 1.392841 6.985920 1.408278 0.000000 4.420346 1.360314 2.408198 1.202071 5.025621 3.860799 5.993528 6.107932 2.552915 7.241002 7.448568 1.545690 8.381503 8.469110 0.000000 6.490232 1.470942 4.488619 2.773798 6.872810 5.836065 8.011849 8.033292 4.479793 9.254878 9.310800 3.748744 10.363741 10.386681 2.432740 0.000000 7.194460 2.442299 5.395046 3.157777 7.062993 6.199849 8.576446 8.362845 4.751158 9.901253 9.546614 4.420016 10.900049 10.740926 3.093502 1.511459 0.000000 3.579420 2.897343 3.137542 3.732311 2.836641 2.142929 4.531463 4.120899 1.122335 5.897941 5.276592 2.164542 6.732062 6.470793 2.803945 4.142050 4.288969 0.000000 3.582168 3.584308 3.146409 3.228787 2.832104 2.141340 4.531596 4.118171 1.121209 5.898467 5.272684 2.171757 6.731141 6.468026 2.790774 4.741429 4.719757 1.768405 0.000000 3.081966 8.013322 5.189120 8.203492 4.559565 4.497044 2.164276 3.441754 5.808713 1.088570 3.940839 5.938001 2.166790 3.431764 7.459280 9.468436 10.250193 6.464184 6.465978 0.000000 4.764419 8.212196 6.691043 8.511894 2.774764 4.032953 3.438508 2.165724 5.247524 3.941080 1.088858 6.491885 3.436641 2.174001 7.793980 9.546731 9.620092 5.417218 5.411643 5.029648 0.000000 4.982831 9.872460 7.300010 10.112870 5.290929 5.809381 3.380690 3.872036 7.278043 2.154224 3.416824 7.813337 1.089414 2.160439 9.357543 11.341959 11.930788 7.791553 7.790939 2.494271 4.325225 0.000000 5.599278 9.957541 7.881920 10.242487 4.647220 5.643596 3.866826 3.390228 7.070180 3.418906 2.151197 8.031576 2.160187 1.089821 9.495683 11.379485 11.675615 7.393705 7.390282 4.318453 2.505990 2.470880 0.000000 6.824239 2.097044 4.624280 2.617749 7.496478 6.369555 8.448026 8.600065 5.035246 9.642853 9.927606 4.057043 10.824614 10.949203 2.629030 1.104244 2.193148 4.906508 5.242292 9.760040 10.233417 11.772200 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7.236385 2.395497 2.519913 0.000000 2.677904 6.368278 5.039765 7.332599 1.409109 2.269437 1.432335 0.000000 2.972108 2.727237 2.457856 3.783562 2.460495 1.505536 4.010087 3.696140 0.000000 2.902172 8.117582 5.750322 8.491439 3.710948 3.926697 1.409609 2.477150 5.408515 0.000000 4.033082 7.529444 6.451939 8.672459 2.506713 3.618398 2.465990 1.415569 4.954129 2.871807 0.000000 3.270280 2.425615 1.251534 2.481634 3.812014 2.597813 4.790670 4.858374 1.517036 6.093631 6.215379 0.000000 4.163615 9.037594 7.003836 9.655382 4.222772 4.808811 2.419968 2.818679 6.313122 1.412342 2.461234 7.203049 0.000000 4.607248 8.781709 7.300456 9.734661 3.758812 4.687975 2.809335 2.430158 6.125822 2.467781 1.407693 7.254494 1.422678 0.000000 4.825311 1.392080 2.417264 1.245937 5.073803 3.995454 6.318329 6.258684 2.614405 7.640507 7.558213 1.555626 8.718559 8.682914 0.000000 6.986300 1.503761 4.864802 2.798520 6.463680 5.726718 8.229545 7.825325 4.223030 9.620602 8.936435 3.830072 10.525242 10.221959 2.463790 0.000000 7.642933 2.493532 5.511803 3.366165 7.102833 6.401749 8.867698 8.451395 4.945540 10.245954 9.532232 4.546135 11.135617 10.816931 3.226132 1.530267 0.000000 3.685482 2.560298 3.162470 4.020341 2.759604 2.141432 4.544756 4.054789 1.109123 5.932479 5.185997 2.136838 6.734183 6.421829 2.817791 3.957745 4.935862 0.000000 3.718834 2.600883 3.171789 3.992823 2.730234 2.139716 4.557649 4.042355 1.108629 5.948771 5.162799 2.140294 6.738171 6.409312 2.812544 3.977174 4.417871 1.737914 0.000000 3.135958 8.596378 5.853476 8.685365 4.584316 4.551608 2.189075 3.475069 5.957185 1.094293 3.966064 6.405093 2.182072 3.459798 7.959177 10.095454 10.718745 6.542430 6.569658 0.000000 4.844698 7.563981 6.999165 8.965669 2.768788 4.049851 3.453775 2.171970 5.185024 3.965696 1.094031 6.579678 3.463166 2.192046 7.789692 8.887831 9.457002 5.278343 5.239683 5.059981 0.000000 5.064864 10.100418 7.915795 10.629697 5.317966 5.868466 3.414535 3.913982 7.373949 2.170283 3.447096 8.201143 1.095378 2.183012 9.732694 11.593049 12.198319 7.804470 7.811638 2.504465 4.363724 0.000000 5.701453 9.696173 8.375017 10.757250 4.665914 5.694598 3.904353 3.425379 7.091443 3.451774 2.170025 8.281514 2.180937 1.095152 9.677509 11.106374 11.683943 7.327533 7.309385 4.353783 2.528282 2.503315 0.000000 7.304937 2.124215 4.927509 2.481823 7.107367 6.244918 8.686572 8.420708 4.757576 10.046831 9.600194 4.075425 11.036129 10.837217 2.581171 1.104048 2.192194 4.481790 4.716524 10.431756 9.631377 12.081563 11.761590 0.000000 7.427184 2.058014 5.579010 3.783946 6.559744 5.999471 8.508360 7.951532 4.543362 9.911855 8.954144 4.455002 10.713324 10.286972 3.280359 1.101044 2.199985 4.042655 4.279371 10.471469 8.790365 11.795981 11.109229 1.811270 0.000000 8.728759 3.446290 6.537913 4.178402 8.136975 7.470122 9.951077 9.502348 6.002144 11.334922 10.552746 5.594313 12.210541 11.857988 4.201622 2.164770 1.105611 5.904335 5.481236 11.813432 10.428203 13.278373 12.704831 2.553458 2.538895 0.000000 7.528723 2.728930 5.726513 4.041469 6.691384 6.149992 8.582604 8.040844 4.780752 9.959227 9.024370 4.679479 10.749699 10.332594 3.626068 2.184259 1.103344 4.820143 4.044179 10.510294 8.868866 11.818408 11.145634 3.109201 2.552449 1.788427 0.000000 7.455373 2.803959 5.142774 2.899701 7.266656 6.431395 8.803952 8.545162 5.024322 10.139357 9.703186 4.365060 11.115034 10.920325 3.049395 2.183828 1.102689 5.220678 4.547182 10.518551 9.736384 12.147875 11.834154 2.517632 3.113643 1.787032 1.797635 0.000000 1.2938254 0.1660389 0.1494286 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= 191 191 191 191 191 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 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8256 NPrTT= 42005 LenC2= 6891 LenP2D= 22102. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 7.46D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 191 191 191 191 191 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1140.91210480876 -1140.70442046001 0.207684348753 -1141.17563378002 -0.471213320015 -1141.17258258064 0.003051199382 -1141.26344318007 -0.090860599427 -1141.29848677546 -0.035043595389 -1141.30013498929 -0.001648213830 -1141.30034949597 -0.000214506679 -1141.30038978459 -0.000040288621 -1141.30039407700 -0.000004292416 -1141.30048700498 -0.000092927976 -1141.30048707633 -0.000000071352 -1141.30048726453 -0.000000188199 -1141.30048740654 -0.000000142009 -1141.30048742893 -0.000000022398 -1141.30048743060 -0.000000001661 -1141.30048743070 -0.000000000103 -1141.30048743070 0.000000000003 -1141.30048743 18 1.137893131765e+03 -5.157858451608e+03 1.640482227301e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216256. IVT= 141006 IEndB= 141006 NGot= 939524096 MDV= 737368041 LenX= 737368041 LenY= 737327600 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.83365022e-01 7.96388394e-01 3.91993903e-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 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.011160977 -0.035574613 0.014147951 0.012455127 0.004336420 0.016070293 0.003535646 -0.064080433 0.023118344 -0.032406875 -0.025068163 -0.061684680 0.016053084 0.012635401 -0.002745007 0.002280249 -0.002542687 0.001025724 0.003869349 0.016274400 -0.005481775 -0.009025261 0.011442648 -0.005154561 -0.000808179 0.018747175 -0.005665984 0.002871015 -0.010195754 0.004020200 -0.003150643 0.006943695 -0.002854430 -0.048726962 0.057871810 -0.028760348 0.009444493 -0.004084230 0.002563596 0.010543656 0.005222915 -0.000709022 0.037140491 0.014573080 0.044258234 -0.005271141 -0.001350075 0.012179807 -0.004621141 0.006708321 -0.009600554 0.000551165 -0.007887881 -0.002810940 -0.000854245 -0.004230962 0.006288577 0.000565570 -0.004000504 0.001509500 -0.000495586 0.003109451 -0.001185054 0.003421956 -0.002194648 0.001183405 0.003380896 0.001875060 -0.000290564 -0.002414904 0.001098331 0.000146418 -0.007250429 -0.000277985 -0.004284450 -0.004662503 -0.000040182 0.001994855 0.002453261 0.002733884 0.003789289 -0.000039062 -0.002044474 -0.001068824 0.064080433 0.017162452 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1141.33217950127 -1141.33246473345 -0.000285232179 -1141.33246319550 0.000001537945 -1141.33246531337 -0.000002117869 -1141.33253868465 -0.000073371276 -1141.33253588346 0.000002801184 -1141.33253909396 -0.000003210498 -1141.33253909523 -0.000000001271 -1141.33253915484 -0.000000059607 -1141.33253915632 -0.000000001476 -1141.33253915658 -0.000000000262 -1141.33253915664 -0.000000000063 -1141.33253915665 -0.000000000007 -1141.33253916 13 1.136783679368e+03 -5.092091514926e+03 1.608321991366e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216256. IVT= 141006 IEndB= 141006 NGot= 939524096 MDV= 737368041 LenX= 737368041 LenY= 737327600 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.120251 -18.833630 -18.800324 -18.789831 -14.013523 -10.053180 -10.031715 -9.982369 -9.977703 -9.946523 -9.945120 -9.942917 -9.921066 -9.916284 -9.915139 -9.913847 -9.910813 -7.720815 -5.742572 -5.738441 -5.732222 -1.035661 -0.995169 -0.957702 -0.895457 -0.782304 -0.745118 -0.731132 -0.717715 -0.679258 -0.664577 -0.632949 -0.583630 -0.557698 -0.545661 -0.517854 -0.502983 -0.476593 -0.453167 -0.445249 -0.439883 -0.438883 -0.427444 -0.418542 -0.412898 -0.397591 -0.393223 -0.384192 -0.371197 -0.364001 -0.363240 -0.355395 -0.348205 -0.343720 -0.329184 -0.319093 -0.305594 -0.303534 -0.282571 -0.270697 -0.262972 -0.239097 -0.229603 -0.220791 -0.213646 -0.136168 -0.072998 -0.042543 -0.021044 -0.014670 -0.011888 0.027752 0.041447 0.073909 0.088373 0.098675 0.099109 0.108456 0.121599 0.128808 0.135777 0.137303 0.141813 0.145752 0.151667 0.162697 0.174879 0.176795 0.183207 0.189806 0.195382 0.209793 0.217150 0.234297 0.237573 0.243405 0.248979 0.258146 0.264134 0.266709 0.274533 0.281048 0.291358 0.310260 0.326319 0.328690 0.330202 0.333345 0.338161 0.348937 0.354503 0.365021 0.369125 0.374882 0.382381 0.387983 0.393091 0.400210 0.409487 0.424513 0.433004 0.438820 0.443114 0.450189 0.459696 0.482924 0.494396 0.498553 0.504412 0.523634 0.532008 0.557561 0.574878 0.591881 0.604452 0.614632 0.616689 0.635441 0.672670 0.674467 0.684485 0.692609 0.720513 0.738536 0.747293 0.756386 0.783853 0.806414 0.825226 0.843263 0.866297 0.881360 0.891408 0.900727 0.924833 0.933624 0.959417 0.978242 0.991632 1.000212 1.019838 1.053270 1.058872 1.070411 1.073349 1.083983 1.128048 1.137011 1.142269 1.188240 1.211009 1.244501 1.278224 1.435994 1.474104 1.484250 1.624119 1.644313 1.714154 5.092305 5.131119 5.275656 7.518934 22.288107 22.360897 22.465548 22.487973 22.528775 22.544694 22.562131 22.594183 22.639523 22.644371 22.661747 22.767173 31.548266 41.476423 41.494701 41.519824 191.792346 121.095807 29.115748 29.116469 29.116726 22.045390 15.955647 15.955399 15.954940 15.959614 15.953977 15.953811 15.953025 15.955349 15.956360 15.954710 15.956310 15.956778 18.393542 17.455862 17.460989 17.471542 2.484502 2.682896 2.838701 1.845904 1.566798 1.639862 1.952802 1.581025 1.734883 1.817536 1.716502 1.635190 1.639946 1.589816 1.603720 1.676234 1.512725 1.281709 1.561386 1.409882 1.515129 1.607757 1.368539 1.909452 1.599831 1.684968 1.403071 1.316600 1.443152 1.544757 1.663073 1.451237 1.816566 1.471940 1.689209 1.713332 1.193929 2.329932 1.447321 2.504239 2.191166 2.191774 1.296427 1.528425 2.220232 1.665019 1.495472 2.213191 2.176142 1.815779 2.288536 2.427729 1.372685 1.154118 1.435593 1.668101 1.724452 1.894477 1.192455 0.905800 1.517608 1.597739 1.283044 1.274846 1.403022 1.560206 1.506776 1.624312 1.412410 1.484893 1.783660 1.284383 1.188894 1.660467 1.209193 1.505076 1.427378 1.319137 1.512518 1.290816 1.871641 1.531430 1.424188 2.501249 1.526277 1.632168 1.235703 1.400620 1.941599 2.156478 1.923200 1.422120 2.140841 1.975598 2.187048 1.752727 1.579920 2.424323 2.531362 2.707049 1.758470 2.159827 1.958320 1.494240 2.465806 2.647341 1.651819 2.833550 3.019689 2.183970 2.178438 2.130651 2.493277 3.171702 2.104419 2.224627 2.324764 2.535112 2.415337 2.174340 2.544660 2.553554 2.456035 2.669560 2.612978 2.682805 2.667008 2.580720 2.749485 2.818305 2.912381 2.724436 2.985347 2.863172 2.912659 2.773792 3.026860 2.829300 2.904578 2.894537 2.771342 2.590073 2.613172 2.601718 2.803343 2.643779 2.668589 2.981250 2.755715 3.167932 2.882139 2.685088 2.935999 3.512945 3.576589 5.114685 5.047015 5.311045 13.837561 13.883088 13.866720 29.835469 57.411462 57.416445 57.404778 57.410840 57.405834 57.392574 57.403936 57.380789 57.394245 57.388408 57.394927 57.382517 80.066882 105.848396 105.845338 105.841260 495.386638 1.136783679368D+03 PT2810.800S 2017-12-16T10:38:34.000+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 O N C C C C C C C C C C C C H H H H H H H H H H H 0.301673 -0.240805 -0.129768 -0.170819 0.006051 -0.202836 -0.345236 0.293722 -0.539659 -0.282436 -0.363716 0.195616 -0.240247 -0.217099 0.126841 -0.254341 -0.681540 0.292096 0.290381 0.248806 0.261240 0.231841 0.233011 0.234902 0.229437 0.232778 0.230568 0.259540 0.00000 -10.05318 -10.03171 -9.98237 -9.97770 -9.94652 -9.94512 -9.94292 -9.92107 -9.91628 -9.91514 -9.91385 -9.91081 -7.72081 -5.74257 -5.73844 -5.73222 -1.03566 -0.99517 -0.95770 -0.89546 -0.78230 -0.74512 -0.73113 -0.71771 -0.67926 -0.66458 -0.63295 -0.58363 -0.55770 -0.54566 -0.51785 -0.50298 -0.47659 -0.45317 -0.44525 -0.43988 -0.43888 -0.42744 -0.41854 -0.41290 -0.39759 -0.39322 -0.38419 -0.37120 -0.36400 -0.36324 -0.35540 -0.34820 -0.34372 -0.32918 -0.31909 -0.30559 -0.30353 -0.28257 -0.27070 -0.26297 -0.23910 -0.22960 -0.22079 -0.21365 -0.13617 -0.07300 -0.04254 -0.02104 -0.01467 -0.01189 0.02775 0.04145 0.07391 0.08837 0.09868 0.09911 0.10846 0.12160 0.12881 0.13578 0.13730 0.14181 0.14575 0.15167 0.16270 0.17488 0.17680 0.18321 0.18981 0.19538 0.20979 0.21715 0.23430 0.23757 0.24341 0.24898 0.25815 0.26413 0.26671 0.27453 0.28105 0.29136 0.31026 0.32632 0.32869 0.33020 0.33334 0.33816 0.34894 0.35450 0.36502 0.36912 0.37488 0.38238 0.38798 0.39309 0.40021 0.40949 0.42451 0.43300 0.43882 0.44311 0.45019 0.45970 0.48292 0.49440 0.49855 0.50441 0.52363 0.53201 0.55756 0.57488 0.59188 0.60445 0.61463 0.61669 0.63544 0.67267 0.67447 0.68449 0.69261 0.72051 0.73854 0.74729 0.75639 0.78385 0.80641 0.82523 0.84326 0.86630 0.88136 0.89141 0.90073 0.92483 0.93362 0.95942 0.97824 0.99163 1.00021 1.01984 1.05327 1.05887 1.07041 1.07335 1.08398 1.12805 1.13701 1.14227 1.18824 1.21101 1.24450 1.27822 1.43599 1.47410 1.48425 1.62412 1.64431 1.71415 5.09231 5.13112 5.27566 7.51893 22.28811 22.36090 22.46555 22.48797 22.52878 22.54469 22.56213 22.59418 22.63952 22.64437 22.66175 22.76717 31.54827 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.22721 0.97980 1.00516 1.09566 0.89693 1.79017 1.79684 1.80641 0.21158 0.21049 0.20963 0.59976 0.68580 0.79996 0.30793 0.51731 0.84505 1.13242 0.85927 0.95180 0.89720 1.09277 1.08654 1.23167 0.29574 0.25481 0.46187 1.13260 0.85905 0.98561 0.87197 1.32337 1.09914 0.92680 0.39823 0.21862 0.32586 1.13257 0.85909 0.98233 0.85688 1.19222 1.17007 1.00148 0.31256 0.32423 0.35981 1.15976 0.83028 0.88563 0.75627 0.94014 1.10606 0.87941 -0.05140 0.22329 0.27977 1.17455 0.81388 0.76447 0.58666 0.91084 0.81523 0.78771 -0.06060 0.10725 0.27885 1.17440 0.81386 0.74185 0.66418 0.89013 0.88761 0.81408 0.04438 0.04036 0.28144 1.17437 0.81397 0.76837 0.31761 0.86848 0.90206 0.82152 -0.04817 -0.14632 0.20142 1.17417 0.81409 0.72472 0.66922 0.86322 0.90944 0.94700 0.06888 0.11104 0.20828 1.17437 0.81410 0.75081 0.54893 0.89689 0.94532 0.77542 -0.01087 0.15882 0.22714 1.17438 0.81408 0.75343 0.55086 0.91180 0.94173 0.76140 0.02036 0.18874 0.23411 1.17466 0.81377 0.79442 0.38687 0.90485 0.87340 0.66986 0.06067 0.02866 0.15796 1.17442 0.81416 0.75622 0.53016 0.93281 0.90768 0.75887 0.13281 -0.01208 0.24315 1.17441 0.81417 0.75566 0.51884 0.92836 0.91451 0.76255 0.07833 0.01991 0.24763 1.17463 0.81385 0.80484 0.28929 0.91396 0.79223 0.73708 0.09073 0.05808 0.16241 1.17446 0.81418 0.75300 0.60768 0.67529 0.95869 0.93440 0.06183 0.15957 0.11547 1.17422 0.81441 0.72761 0.67685 0.91894 0.93536 0.86663 0.20144 0.22021 0.12500 0.49499 0.21231 0.49563 0.21439 0.51403 0.23898 0.51259 0.23012 0.51513 0.25415 0.51529 0.25310 0.50996 0.24991 0.51507 0.25471 0.50607 0.26746 0.50818 0.26139 0.50794 0.23970 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 O N C C C C C C C C C C C C H H H H H H H H H H H 0.273188 -0.264092 -0.141235 -0.191234 -0.009198 -0.178851 -0.352287 0.326694 -0.490054 -0.280917 -0.350887 0.134873 -0.238202 -0.214373 0.162905 -0.254564 -0.660667 0.292698 0.289975 0.246992 0.257290 0.230726 0.231607 0.240129 0.230218 0.226476 0.230430 0.252359 0.00000 -4.07867338e-01 1.45142909e+00 1.89417613e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0367 3.6892 0.4815 3.8622 -77.7921 -111.4699 -106.3812 -18.0269 -2.5100 -1.1327 20.7556 -12.9222 -7.8334 -18.0269 -2.5100 -1.1327 -8.0534 58.4874 26.6215 35.7161 88.3425 15.0310 -24.2842 12.0386 11.8074 9.2732 -6686.9973 -1034.5384 -203.4926 -319.0213 -134.6949 7.5438 -26.2656 -76.6461 -25.8801 -1433.5376 -1402.6306 -206.7782 -0.9761 -38.3795 20.7345 0 -1141.3325392 6.964E-9 7.107E-5 15.4312952,-9.6073179,-5.8239773,-13.4025944,-1.8661257,-0.8421016 C01 [X(C12H11N1O3S1)] -0.4078673 1.4514291 0.1894176 @ -0.000049426 0.000085584 -0.000092722 -0.000023867 -0.000237607 -0.000058996 0.000004244 0.000214224 0.000030943 0.000036368 0.000057220 0.000044579 -0.000078525 -0.000030049 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AuxInfo=1/0/N:17,16,14,13,11,10,9,8,12,7,6,15,5,3,4,2,1/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.2,14.1,15.1/rA:28SOO1O1N2C3C3C3CC3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;;;s1s5;s1;s5s7;s6;s7;s8;s3s9;s10;s11s13;s2s4s12;s2;s16;s9;s9;s10;s11;s13;s14;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000236243 EM64L-G09RevD.01 16-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C12H11NO3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 238.19829999999985 0 1 AuxInfo=1/0/N:17,16,14,13,11,10,9,8,12,7,6,15,5,3,4,2,1/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.2,14.1,15.1/rA:28SOO1O1N2C3C3C3CC3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;;;s1s5;s1;s5s7;s6;s7;s8;s3s9;s10;s11s13;s2s4s12;s2;s16;s9;s9;s10;s11;s13;s14;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1521.inp" -scrdir="/scratch/" chk=000236243-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 000236243 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 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| 0.000292 0.000074 0.104772 0.032536 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.984512e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1205.6532979342 200 464 200 65 65 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 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 0 238.19829999999985 AuxInfo=1/0/N:17,16,14,13,11,10,9,8,12,7,6,15,5,3,4,2,1/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.2,14.1,15.1/rA:28SOO1O1N2C3C3C3CC3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;;;s1s5;s1;s5s7;s6;s7;s8;s3s9;s10;s11s13;s2s4s12;s2;s16;s9;s9;s10;s11;s13;s14;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.496660 0.000000 2.852019 3.571119 0.000000 5.604376 2.341358 2.856598 0.000000 2.698693 5.033495 4.283965 6.221146 0.000000 1.859146 4.232479 2.966934 5.065564 1.318777 0.000000 1.812893 6.728475 4.606357 7.236385 2.395497 2.519913 0.000000 2.677904 6.368278 5.039765 7.332599 1.409109 2.269437 1.432336 0.000000 2.972107 2.727238 2.457857 3.783562 2.460495 1.505536 4.010088 3.696140 0.000000 2.902173 8.117583 5.750322 8.491439 3.710949 3.926697 1.409609 2.477151 5.408515 0.000000 4.033082 7.529445 6.451939 8.672459 2.506713 3.618397 2.465990 1.415569 4.954128 2.871807 0.000000 3.270279 2.425615 1.251534 2.481634 3.812014 2.597813 4.790670 4.858374 1.517036 6.093631 6.215379 0.000000 4.163615 9.037595 7.003836 9.655382 4.222772 4.808810 2.419968 2.818679 6.313122 1.412342 2.461234 7.203048 0.000000 4.607249 8.781709 7.300456 9.734661 3.758812 4.687976 2.809336 2.430158 6.125823 2.467782 1.407693 7.254495 1.422678 0.000000 4.825310 1.392081 2.417263 1.245938 5.073803 3.995454 6.318328 6.258684 2.614405 7.640506 7.558213 1.555625 8.718558 8.682914 0.000000 6.986299 1.503761 4.864802 2.798520 6.463680 5.726718 8.229545 7.825325 4.223030 9.620602 8.936435 3.830072 10.525241 10.221960 2.463790 0.000000 7.642933 2.493532 5.511803 3.366165 7.102833 6.401749 8.867698 8.451395 4.945540 10.245954 9.532232 4.546135 11.135617 10.816931 3.226133 1.530267 0.000000 3.685482 2.560299 3.162470 4.020341 2.759604 2.141432 4.544756 4.054789 1.109123 5.932479 5.185996 2.136838 6.734183 6.421829 2.817791 3.957745 4.935862 0.000000 3.718834 2.600884 3.171789 3.992823 2.730235 2.139717 4.557649 4.042355 1.108628 5.948772 5.162799 2.140293 6.738171 6.409313 2.812543 3.977174 4.417870 1.737915 0.000000 3.135958 8.596378 5.853476 8.685365 4.584316 4.551608 2.189074 3.475069 5.957185 1.094292 3.966064 6.405093 2.182073 3.459798 7.959177 10.095454 10.718745 6.542430 6.569658 0.000000 4.844698 7.563982 6.999166 8.965669 2.768788 4.049851 3.453775 2.171969 5.185024 3.965697 1.094031 6.579678 3.463166 2.192046 7.789692 8.887832 9.457002 5.278343 5.239683 5.059981 0.000000 5.064864 10.100419 7.915796 10.629697 5.317966 5.868466 3.414535 3.913982 7.373949 2.170283 3.447096 8.201144 1.095379 2.183012 9.732693 11.593049 12.198319 7.804470 7.811638 2.504466 4.363724 0.000000 5.701453 9.696174 8.375018 10.757250 4.665914 5.694598 3.904354 3.425379 7.091443 3.451774 2.170026 8.281515 2.180937 1.095151 9.677509 11.106374 11.683944 7.327533 7.309386 4.353783 2.528283 2.503314 0.000000 7.304937 2.124215 4.927509 2.481824 7.107367 6.244918 8.686572 8.420708 4.757576 10.046831 9.600194 4.075425 11.036129 10.837217 2.581172 1.104047 2.192194 4.481790 4.716524 10.431756 9.631377 12.081563 11.761590 0.000000 7.427184 2.058014 5.579009 3.783946 6.559744 5.999472 8.508360 7.951532 4.543362 9.911855 8.954144 4.455002 10.713324 10.286973 3.280359 1.101044 2.199985 4.042655 4.279371 10.471469 8.790366 11.795981 11.109229 1.811270 0.000000 8.728758 3.446290 6.537913 4.178401 8.136975 7.470121 9.951077 9.502348 6.002144 11.334921 10.552745 5.594313 12.210541 11.857988 4.201622 2.164770 1.105611 5.904335 5.481235 11.813431 10.428203 13.278373 12.704831 2.553457 2.538894 0.000000 7.528722 2.728929 5.726512 4.041469 6.691383 6.149992 8.582604 8.040844 4.780751 9.959227 9.024370 4.679478 10.749699 10.332594 3.626067 2.184259 1.103344 4.820143 4.044178 10.510293 8.868866 11.818407 11.145634 3.109200 2.552448 1.788427 0.000000 7.455372 2.803959 5.142773 2.899702 7.266656 6.431395 8.803952 8.545162 5.024321 10.139357 9.703186 4.365060 11.115034 10.920325 3.049395 2.183829 1.102689 5.220679 4.547182 10.518551 9.736384 12.147875 11.834154 2.517632 3.113643 1.787032 1.797635 0.000000 C12H11NO3S 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 0 238.19829999999985 AuxInfo=1/0/N:17,16,14,13,11,10,9,8,12,7,6,15,5,3,4,2,1/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.2,14.1,15.1/rA:28SOO1O1N2C3C3C3CC3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;;;s1s5;s1;s5s7;s6;s7;s8;s3s9;s10;s11s13;s2s4s12;s2;s16;s9;s9;s10;s11;s13;s14;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2938254 0.1660389 0.1494286 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8256 NPrTT= 42005 LenC2= 6891 LenP2D= 22102. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 7.46D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 189 189 189 189 189 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1140.93176504540 -1140.57458106363 0.357183981772 -1141.17863128501 -0.604050221379 -1141.27008875822 -0.091457473212 -1141.29821763073 -0.028128872514 -1141.32829129084 -0.030073660108 -1141.33227859361 -0.003987302771 -1141.33247030094 -0.000191707330 -1141.33252388635 -0.000053585412 -1141.33253105415 -0.000007167797 -1141.33252796615 0.000003088000 -1141.33252761960 0.000000346551 -1141.33252813705 -0.000000517446 -1141.33252816699 -0.000000029940 -1141.33252822370 -0.000000056713 -1141.33252822638 -0.000000002679 -1141.33252822676 -0.000000000380 -1141.33252822680 -0.000000000036 -1141.33252822679 0.000000000002 -1141.33252823 19 1.136783728276e+03 -5.092091499898e+03 1.608321945461e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206216584. IVT= 141334 IEndB= 141334 NGot= 939524096 MDV= 737367713 LenX= 737367713 LenY= 737327272 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= 20100 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= 939523612 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206083779. 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= 20100 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= 1.01D-14 1.15D-09 XBig12= 5.00D+02 1.30D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.01D-14 1.15D-09 XBig12= 2.26D+02 4.05D+00. 84 vectors produced by pass 2 Test12= 1.01D-14 1.15D-09 XBig12= 1.07D+00 1.33D-01. 84 vectors produced by pass 3 Test12= 1.01D-14 1.15D-09 XBig12= 8.01D-04 2.48D-03. 69 vectors produced by pass 4 Test12= 1.01D-14 1.15D-09 XBig12= 2.14D-07 4.05D-05. 16 vectors produced by pass 5 Test12= 1.01D-14 1.15D-09 XBig12= 2.97D-11 5.75D-07. 2 vectors produced by pass 6 Test12= 1.01D-14 1.15D-09 XBig12= 2.65D-15 7.44D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 423 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 166.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 258.962 -4.287 163.036 3.517 5.038 77.302 427.450 -22.487 406.588 9.226 22.211 119.247 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1366.700S 2017-12-16T10:44:26.000+01:00 -88.12025 -18.83363 -18.80032 -18.78984 -14.01352 -10.05319 -10.03172 -9.98237 -9.97770 -9.94652 -9.94512 -9.94292 -9.92106 -9.91628 -9.91514 -9.91384 -9.91081 -7.72081 -5.74257 -5.73844 -5.73222 -1.03566 -0.99517 -0.95770 -0.89546 -0.78230 -0.74512 -0.73113 -0.71771 -0.67926 -0.66458 -0.63295 -0.58363 -0.55770 -0.54566 -0.51785 -0.50298 -0.47659 -0.45317 -0.44525 -0.43988 -0.43888 -0.42744 -0.41854 -0.41290 -0.39759 -0.39322 -0.38419 -0.37120 -0.36400 -0.36324 -0.35540 -0.34820 -0.34372 -0.32918 -0.31909 -0.30559 -0.30353 -0.28257 -0.27070 -0.26298 -0.23910 -0.22960 -0.22079 -0.21364 -0.13617 -0.07300 -0.04255 -0.02105 -0.01467 -0.01189 0.02775 0.04145 0.07391 0.08837 0.09868 0.09911 0.10846 0.12160 0.12881 0.13578 0.13730 0.14181 0.14575 0.15166 0.16268 0.17487 0.17679 0.18321 0.18980 0.19538 0.20980 0.21715 0.23429 0.23757 0.24340 0.24898 0.25815 0.26413 0.26671 0.27455 0.28106 0.29137 0.31024 0.32633 0.32869 0.33021 0.33332 0.33814 0.34894 0.35450 0.36503 0.36909 0.37489 0.38240 0.38800 0.39311 0.40020 0.40950 0.42452 0.43301 0.43881 0.44310 0.45019 0.45968 0.48292 0.49439 0.49857 0.50441 0.52363 0.53200 0.55757 0.57489 0.59188 0.60445 0.61462 0.61668 0.63543 0.67267 0.67448 0.68447 0.69260 0.72052 0.73854 0.74730 0.75638 0.78385 0.80640 0.82521 0.84326 0.86629 0.88136 0.89141 0.90073 0.92483 0.93361 0.95941 0.97821 0.99164 1.00022 1.01984 1.05328 1.05888 1.07042 1.07334 1.08398 1.12805 1.13700 1.14225 1.18823 1.21100 1.24450 1.27821 1.43600 1.47410 1.48424 1.62412 1.64432 1.71415 5.09231 5.13113 5.27566 7.51893 22.28811 22.36089 22.46554 22.48797 22.52878 22.54469 22.56213 22.59418 22.63952 22.64437 22.66175 22.76717 31.54827 41.47642 41.49470 41.51982 191.79235 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 O N C C C C C C C C C C C C H H H H H H H H H H H 0.273171 -0.264086 -0.141247 -0.191211 -0.009135 -0.178895 -0.352220 0.326656 -0.490088 -0.280968 -0.350903 0.134893 -0.238169 -0.214400 0.162866 -0.254496 -0.660621 0.292711 0.289976 0.247007 0.257303 0.230710 0.231622 0.240114 0.230198 0.226460 0.230408 0.252345 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 S O O O N C C C C C C C C C C C C 0.273171 -0.264086 -0.141247 -0.191211 -0.009135 -0.178895 -0.352220 0.326656 0.092598 -0.033961 -0.093601 0.134893 -0.007459 0.017222 0.162866 0.215816 0.048592 0.00000 -4.36096574e-01 -1.45176491e+00 -1.04943728e-01 2.58962371e+02 -4.28666761e+00 1.63036459e+02 3.51704698e+00 5.03778772e+00 7.73018099e+01 -8.9168 -3.1069 -0.0013 0.0004 0.0021 1.0640 5.5073 17.1094 28.8646 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 -2.8562 16.7920 28.8610 55.7561 81.4466 90.9001 123.2093 145.5721 193.4496 205.2382 230.2558 284.2300 287.2681 331.5452 355.0660 373.5018 412.8529 436.6523 471.6059 488.5007 508.1098 522.3445 564.2290 584.3983 654.6205 661.3476 679.6459 721.8534 740.5309 770.5811 783.7623 815.0067 836.8914 866.9901 871.7264 907.4426 950.6762 986.8756 1002.2265 1010.1342 1019.0990 1042.4199 1094.6114 1109.6644 1123.9876 1154.8222 1166.9076 1169.4662 1170.6636 1230.7175 1273.6734 1274.9290 1329.1574 1351.4572 1380.2376 1388.0693 1391.8498 1430.3593 1444.6646 1457.4155 1462.9799 1483.3492 1518.8896 1566.6964 1605.8506 1632.2512 1644.0210 2987.2763 2996.2542 3024.9665 3034.9602 3091.8344 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