Gaussian 09 GINC-KIMIK2020 CBGUSER 000214483 EM64L-G09RevD.01 25-Nov-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 258.34039999999993 0 1 AuxInfo=1/0/N:13,14,9,8,11,10,12,7,5,6,4,2,3,1/E:(1,2)/CRV:7.3,10.1,11.1,14.3/rA:29S3SSS1OO1NCCCCC3CCHHHHHHHHHHHHHHH/rB:;s2;;s1;s1;;;s8;s1s8;s2s9;s3s4s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20130.inp" -scrdir="/scratch/" chk=000214483.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 000214483 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 32 32 32 32 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 31.9720718 15.9949146 15.9949146 14.0030740 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 0 0 0 2 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 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 1 2 2 3 4 5 7 7 7 8 8 8 8 9 9 9 10 10 11 11 13 13 13 14 14 14 5 6 10 3 11 12 12 29 12 13 14 9 10 15 16 11 17 18 19 20 21 22 23 24 25 26 27 28 1.715 1.4703 1.8156 2.0289 1.8079 1.7828 1.66 0.9706 1.3446 1.4823 1.4801 1.5378 1.5216 1.1091 1.1123 1.5223 1.1139 1.1086 1.1087 1.1062 1.1108 1.1079 1.0993 1.1093 1.109 1.1083 1.1029 1.1067 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 3 2 1 12 12 13 9 9 9 10 10 15 8 8 8 11 11 17 1 1 1 8 8 19 2 2 2 9 9 21 3 3 4 7 7 7 23 23 24 7 7 7 26 26 27 1 1 1 2 3 5 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 6 10 10 11 12 29 13 14 14 10 15 16 15 16 16 11 17 18 17 18 18 8 19 20 19 20 20 9 21 22 21 22 22 4 7 7 23 24 25 24 25 25 26 27 28 27 28 28 103.4168 95.4359 109.0529 107.8671 112.3661 114.0371 120.1308 122.7767 117.0865 111.0133 109.4762 110.0313 110.5397 109.9605 105.6852 110.8996 109.7055 109.8533 110.185 110.7429 105.3079 110.3798 110.4459 108.2829 111.0994 111.4448 105.0369 109.4169 106.752 111.6238 111.532 111.3073 106.0947 124.9905 113.2107 121.7755 111.4513 110.5161 110.732 108.6076 108.5697 106.818 111.1985 111.2307 111.2531 107.0793 108.469 107.4259 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 10 5 5 5 6 6 6 11 3 3 3 2 2 13 13 14 14 12 12 12 14 14 14 12 12 12 13 13 13 10 10 10 15 15 15 16 16 16 9 9 9 15 15 15 16 16 16 8 8 8 17 17 17 18 18 18 1 1 1 1 1 1 1 1 2 2 2 2 3 3 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 5 5 10 10 10 10 10 10 3 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 29 29 8 19 20 8 19 20 12 9 21 22 4 7 3 4 3 4 23 24 25 23 24 25 26 27 28 26 27 28 11 17 18 11 17 18 11 17 18 1 19 20 1 19 20 1 19 20 2 21 22 2 21 22 2 21 22 -4.8595 -115.9484 140.2034 16.9501 -97.5551 33.9757 -89.2776 156.2173 86.0103 -109.5935 129.5759 14.0607 -20.9817 160.7528 177.3806 -0.948 -1.6984 179.973 -178.9067 60.2237 -57.9376 0.2236 -120.6461 121.1926 -56.3199 -175.5699 64.7061 124.5748 5.3248 -114.3992 -179.594 -57.6498 57.6574 -57.2833 64.6609 179.9681 58.4487 -179.6071 -64.2999 -178.7914 -55.919 60.846 59.5175 -177.61 -60.845 -56.7929 66.0796 -177.1555 -177.5233 -59.6436 58.6362 60.813 178.6927 -63.0275 -55.2914 62.5882 -179.132 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 143 174 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 29 29 29 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= 8515 NPrTT= 39675 LenC2= 6830 LenP2D= 20124. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 3.37D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 43 out of a maximum of 143 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00025 0.00100 0.00206 0.00264 0.00322 0.00426 0.00542 0.00606 0.00844 0.01053 0.02283 0.03727 0.03844 0.04289 0.04455 0.04626 0.04884 0.04957 0.05286 0.05467 0.06653 0.07172 0.07345 0.07378 0.07433 0.07854 0.08119 0.08526 0.09341 0.11849 0.11987 0.12020 0.12277 0.13495 0.13859 0.15278 0.15971 0.16033 0.16041 0.16155 0.16405 0.16799 0.17916 0.18611 0.21541 0.21643 0.21969 0.22873 0.23935 0.24905 0.25459 0.26273 0.26954 0.27805 0.28902 0.29711 0.30475 0.31121 0.31506 0.32214 0.32322 0.32596 0.32717 0.32722 0.32743 0.32766 0.32821 0.32872 0.32989 0.33046 0.33404 0.33450 0.33845 0.34483 0.37153 0.39317 0.47900 0.52983 0.54469 0.66702 0.72488 RFO step: Lambda=-2.09741841D-08. 1 2 3 0.00189329 0.00000226 0.00000000 0.00000194 0.00000006 0.00000006 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 3.59260 3.09831 3.66571 4.23910 3.58984 3.60817 3.20134 1.88743 2.59289 2.80115 2.79888 2.93248 2.88899 2.09456 2.09375 2.89939 2.08985 2.09045 2.08331 2.08296 2.09278 2.08443 2.08228 2.08833 2.08530 2.08490 2.08264 2.09169 1.91252 1.53303 1.81440 1.76495 1.82310 1.86589 2.06967 2.16588 2.04734 1.93091 1.91165 1.92455 1.92998 1.89527 1.87054 1.93402 1.93112 1.92100 1.91090 1.91089 1.85420 1.92017 1.79443 1.82906 1.97995 1.99865 1.92423 1.99527 1.79265 1.86729 1.94916 1.96050 1.88837 2.16138 1.94186 2.17991 1.90016 1.92871 1.92252 1.91937 1.91728 1.87583 1.92807 1.90340 1.94762 1.88493 1.89823 1.90036 -1.36836 3.09883 2.65316 0.53892 -1.47329 0.73953 -1.37472 2.89626 1.72818 -1.42436 2.74409 0.75782 -0.22502 2.92504 3.05613 -0.07689 -0.05824 3.09193 -2.96425 1.20919 -0.86092 0.15197 -1.95777 2.25531 -0.56425 -2.63330 1.54979 2.60425 0.53520 -1.56490 3.09776 -1.06242 0.98158 -1.05357 1.06944 3.11344 1.00082 3.12383 -1.11536 -3.00379 -1.00478 1.22509 1.15832 -3.12585 -0.89598 -0.88942 1.10960 -2.94372 3.13946 -1.11788 1.00743 1.00463 3.03047 -1.12740 -1.02159 1.00426 3.12957 -0.00003 0.00000 0.00002 0.00004 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00003 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00003 0.00015 0.00021 -0.00006 0.00001 -0.00004 -0.00002 -0.00002 -0.00001 0.00004 0.00006 -0.00002 -0.00001 -0.00003 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00004 0.00006 -0.00003 -0.00003 -0.00009 0.00002 0.00014 -0.00009 -0.00007 0.00010 -0.00009 -0.00025 0.00034 -0.00005 -0.00003 0.00009 -0.00003 0.00004 -0.00002 0.00001 -0.00008 0.00005 0.00002 0.00000 0.00001 0.00009 -0.00006 -0.00005 0.00005 -0.00015 0.00011 -0.00002 0.00009 0.00004 -0.00005 -0.00004 0.00000 0.00007 -0.00008 0.00001 0.00000 -0.00006 0.00008 0.00010 -0.00011 -0.00003 -0.00001 0.00000 0.00006 -0.00008 -0.00001 0.00004 0.00164 0.00149 -0.00091 -0.00098 -0.00107 -0.00083 -0.00090 -0.00098 -0.00005 0.00041 0.00043 0.00038 0.00055 0.00048 0.00026 0.00019 0.00038 0.00031 -0.00206 -0.00215 -0.00213 -0.00218 -0.00227 -0.00225 -0.00294 -0.00284 -0.00293 -0.00282 -0.00271 -0.00281 -0.00062 -0.00065 -0.00066 -0.00071 -0.00073 -0.00075 -0.00070 -0.00073 -0.00074 -0.00053 -0.00051 -0.00044 -0.00044 -0.00042 -0.00035 -0.00042 -0.00040 -0.00033 -0.00072 -0.00066 -0.00073 -0.00063 -0.00057 -0.00065 -0.00066 -0.00059 -0.00067 -0.00011 -0.00003 0.00008 0.00006 0.00002 -0.00004 0.00002 0.00000 0.00002 0.00003 0.00001 -0.00003 0.00002 -0.00001 0.00002 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00001 0.00000 0.00000 0.00003 -0.00004 0.00001 -0.00001 0.00006 0.00009 -0.00006 -0.00004 0.00009 -0.00002 -0.00005 -0.00011 0.00006 0.00010 0.00003 -0.00001 -0.00001 -0.00007 0.00007 0.00000 0.00003 -0.00001 -0.00009 -0.00003 0.00002 0.00006 0.00002 -0.00002 -0.00004 -0.00002 0.00005 0.00005 -0.00002 0.00003 0.00001 -0.00004 0.00004 -0.00002 0.00004 -0.00001 -0.00001 -0.00005 -0.00002 0.00001 0.00001 0.00003 -0.00003 -0.00001 -0.00007 -0.00007 -0.00010 -0.00007 -0.00005 -0.00011 -0.00009 -0.00007 -0.00007 -0.00005 -0.00006 -0.00001 0.00008 0.00007 -0.00007 -0.00007 0.00023 0.00023 -0.00114 -0.00114 -0.00110 -0.00142 -0.00142 -0.00138 -0.00011 -0.00014 -0.00015 0.00019 0.00015 0.00015 -0.00001 0.00007 0.00005 0.00002 0.00009 0.00008 -0.00005 0.00003 0.00001 0.00017 0.00007 0.00017 0.00021 0.00011 0.00021 0.00008 -0.00002 0.00008 -0.00003 -0.00006 -0.00002 -0.00006 -0.00009 -0.00005 -0.00013 -0.00016 -0.00012 -0.00010 0.00000 0.00023 0.00027 -0.00004 -0.00002 -0.00002 -0.00002 0.00000 0.00002 0.00005 0.00003 0.00000 -0.00002 -0.00001 0.00004 -0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00002 -0.00005 0.00006 0.00005 -0.00003 -0.00003 -0.00007 -0.00002 0.00016 -0.00010 -0.00001 0.00019 -0.00015 -0.00029 0.00043 -0.00007 -0.00008 -0.00003 0.00003 0.00015 0.00001 0.00000 -0.00009 -0.00003 0.00009 0.00000 0.00003 0.00009 -0.00014 -0.00008 0.00007 -0.00009 0.00013 -0.00004 0.00005 0.00002 -0.00001 0.00000 -0.00002 0.00010 -0.00007 -0.00003 0.00004 -0.00007 0.00013 0.00009 -0.00012 -0.00008 -0.00003 0.00002 0.00007 -0.00005 -0.00004 0.00003 0.00158 0.00142 -0.00101 -0.00105 -0.00111 -0.00094 -0.00099 -0.00105 -0.00011 0.00036 0.00036 0.00036 0.00062 0.00056 0.00019 0.00012 0.00061 0.00054 -0.00320 -0.00329 -0.00323 -0.00360 -0.00369 -0.00363 -0.00305 -0.00298 -0.00308 -0.00263 -0.00256 -0.00266 -0.00063 -0.00058 -0.00061 -0.00069 -0.00064 -0.00067 -0.00075 -0.00070 -0.00073 -0.00036 -0.00044 -0.00027 -0.00023 -0.00031 -0.00014 -0.00035 -0.00043 -0.00025 -0.00074 -0.00071 -0.00075 -0.00069 -0.00066 -0.00070 -0.00078 -0.00075 -0.00079 3.59249 3.09831 3.66594 4.23937 3.58980 3.60815 3.20132 1.88741 2.59289 2.80117 2.79893 2.93251 2.88899 2.09455 2.09374 2.89943 2.08985 2.09044 2.08329 2.08296 2.09279 2.08443 2.08226 2.08828 2.08537 2.08495 2.08260 2.09166 1.91246 1.53302 1.81456 1.76485 1.82309 1.86608 2.06952 2.16559 2.04777 1.93084 1.91157 1.92452 1.93001 1.89542 1.87055 1.93402 1.93103 1.92097 1.91099 1.91088 1.85423 1.92026 1.79429 1.82898 1.98002 1.99856 1.92437 1.99524 1.79270 1.86731 1.94915 1.96050 1.88835 2.16148 1.94179 2.17988 1.90020 1.92864 1.92264 1.91947 1.91716 1.87576 1.92804 1.90341 1.94769 1.88488 1.89818 1.90039 -1.36678 3.10025 2.65216 0.53787 -1.47440 0.73858 -1.37570 2.89521 1.72807 -1.42400 2.74446 0.75818 -0.22440 2.92560 3.05631 -0.07677 -0.05764 3.09247 -2.96745 1.20589 -0.86415 0.14837 -1.96147 2.25167 -0.56730 -2.63628 1.54671 2.60162 0.53264 -1.56756 3.09713 -1.06299 0.98097 -1.05426 1.06880 3.11277 1.00007 3.12313 -1.11608 -3.00415 -1.00522 1.22483 1.15809 -3.12617 -0.89612 -0.88976 1.10917 -2.94397 3.13872 -1.11859 1.00668 1.00394 3.02981 -1.12810 -1.02237 1.00350 3.12878 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000008 0.007970 0.001893 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.714443e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 1 2 2 3 4 5 7 7 7 8 8 8 8 9 9 9 10 10 11 11 13 13 13 14 14 14 5 6 10 3 11 12 12 29 12 13 14 9 10 15 16 11 17 18 19 20 21 22 23 24 25 26 27 28 1.9011 1.6396 1.9398 2.2432 1.8997 1.9094 1.6941 0.9988 1.3721 1.4823 1.4811 1.5518 1.5288 1.1084 1.108 1.5343 1.1059 1.1062 1.1024 1.1023 1.1075 1.103 1.1019 1.1051 1.1035 1.1033 1.1021 1.1069 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 6 3 2 1 12 12 13 9 9 9 10 10 15 8 8 8 11 11 17 1 1 1 8 8 19 2 2 2 9 9 21 3 3 4 7 7 7 23 23 24 7 7 7 26 26 27 1 1 1 2 3 5 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 6 10 10 11 12 29 13 14 14 10 15 16 15 16 16 11 17 18 17 18 18 8 19 20 19 20 20 9 21 22 21 22 22 4 7 7 23 24 25 24 25 25 26 27 28 27 28 28 109.5795 87.8363 103.9576 101.1241 104.4558 106.9074 118.5831 124.0956 117.3039 110.6331 109.5292 110.2687 110.5796 108.5911 107.1741 110.8113 110.6452 110.0652 109.4867 109.4857 106.2376 110.0176 102.8133 104.7972 113.4429 114.5142 110.2503 114.3208 102.7114 106.9878 111.6786 112.3283 108.1957 123.8382 111.2603 124.8995 108.871 110.5072 110.1521 109.9721 109.852 107.4773 110.4704 109.0565 111.5903 107.9987 108.7603 108.8825 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 10 5 5 5 6 6 6 11 3 3 3 2 2 13 13 14 14 12 12 12 14 14 14 12 12 12 13 13 13 10 10 10 15 15 15 16 16 16 9 9 9 15 15 15 16 16 16 8 8 8 17 17 17 18 18 1 1 1 1 1 1 1 1 2 2 2 2 3 3 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 5 5 10 10 10 10 10 10 3 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 29 29 8 19 20 8 19 20 12 9 21 22 4 7 3 4 3 4 23 24 25 23 24 25 26 27 28 26 27 28 11 17 18 11 17 18 11 17 18 1 19 20 1 19 20 1 19 20 2 21 22 2 21 22 2 21 -78.4012 177.5498 152.0151 30.878 -84.4131 42.3717 -78.7655 165.9435 99.0175 -81.6099 157.2249 43.42 -12.8929 167.5925 175.1031 -4.4053 -3.3371 177.1544 -169.8392 69.2814 -49.3269 8.7072 -112.1722 129.2195 -32.329 -150.8769 88.7966 149.2124 30.6645 -89.662 177.4887 -60.872 56.2406 -60.365 61.2743 178.3868 57.3429 178.9822 -63.9052 -172.1044 -57.5694 70.1927 66.3669 -179.0981 -51.3361 -50.9597 63.5753 -168.6627 179.878 -64.0496 57.7217 57.5609 173.6333 -64.5954 -58.5328 57.5397 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 258.34039999999993 AuxInfo=1/0/N:13,14,9,8,11,10,12,7,5,6,4,2,3,1/E:(1,2)/CRV:7.3,10.1,11.1,14.3/rA:29S3SSS1OO1NCCCCC3CCHHHHHHHHHHHHHHH/rB:;s2;;s1;s1;;;s8;s1s8;s2s9;s3s4s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.836809 0.000000 7.933188 2.028939 0.000000 6.864245 3.591963 3.054161 0.000000 1.714953 7.673674 8.987735 7.725975 0.000000 1.470289 6.935904 8.151831 7.617604 2.504586 0.000000 9.125683 4.352182 2.622151 2.629496 10.162692 9.677103 0.000000 2.745107 4.123702 5.296436 4.835613 3.870484 2.942988 6.846608 0.000000 4.142640 2.723164 4.033924 3.721792 5.008470 4.435808 5.675345 1.537847 0.000000 1.815580 5.241321 6.401058 5.255840 2.612913 2.683449 7.596576 1.521581 2.521572 0.000000 5.262780 1.807891 3.104172 3.985004 6.289655 5.238565 5.256108 2.520424 1.522277 3.870183 0.000000 7.919009 3.169805 1.782768 1.659993 8.919071 8.442759 1.344598 5.567199 4.343752 6.340627 3.990585 0.000000 9.598943 5.599979 4.039371 2.965733 10.579517 10.328326 1.482345 7.594738 6.520174 8.115464 6.368936 2.450780 0.000000 10.209437 4.833169 2.875939 4.021589 11.316694 10.610277 1.480137 7.789983 6.608390 8.714035 5.887825 2.480643 2.527100 0.000000 2.940864 4.436671 5.235106 4.842551 4.401332 3.091411 6.654304 1.109117 2.175430 2.174757 2.741212 5.467230 7.375502 7.551350 0.000000 2.908538 4.423568 5.805757 5.779688 3.913859 2.560856 7.638120 1.112343 2.184985 2.169809 2.760472 6.346881 8.502721 8.458845 1.770459 0.000000 4.452278 2.924039 3.786190 2.737976 5.320526 5.037587 4.945484 2.181978 1.113924 2.751390 2.174481 3.643838 5.621118 6.045196 2.543175 3.106164 0.000000 4.438503 2.880778 4.523258 4.163648 4.935248 4.737158 6.190699 2.179883 1.108582 2.751623 2.177538 4.848466 7.021930 7.130010 3.094908 2.550074 1.766864 0.000000 2.435552 5.320714 6.710054 5.552238 2.489105 3.189334 7.968141 2.181523 2.752842 1.108712 4.175404 6.677198 8.498180 9.098738 3.103353 2.564764 3.059018 2.516865 0.000000 2.404151 5.390983 6.286141 4.654533 3.145663 3.562167 7.105236 2.183912 2.796166 1.106150 4.201745 5.923142 7.447757 8.330864 2.541001 3.101563 2.562988 3.122599 1.757603 0.000000 5.389310 2.379081 3.878568 5.081916 6.354906 5.074427 6.230603 2.788284 2.189168 4.201871 1.110808 5.001509 7.412042 6.719644 3.100123 2.563767 3.110782 2.559412 4.419142 4.773758 0.000000 5.384497 2.443806 2.998211 3.996803 6.644364 5.341176 5.000659 2.775570 2.184143 4.187322 1.107913 3.849877 6.103719 5.563924 2.531407 3.106017 2.551874 3.106587 4.737437 4.413090 1.773053 0.000000 10.641612 6.470994 4.756076 4.060366 11.656726 11.349240 2.144253 8.628872 7.560747 9.187781 7.309247 3.365835 1.099341 2.575254 8.361408 9.517193 6.690313 8.075123 9.590129 8.519622 8.320869 6.988174 0.000000 9.650008 5.723797 4.444665 2.888364 10.470427 10.467535 2.140180 7.715614 6.569979 8.088251 6.596993 2.777437 1.109260 3.269402 7.636853 8.647779 5.621392 6.919955 8.346500 7.378214 7.651179 6.502493 1.793663 0.000000 9.046873 5.877978 4.410434 2.872918 10.087723 9.837394 2.142671 7.252361 6.358648 7.685593 6.338643 2.765758 1.108976 3.274879 6.928720 8.219556 5.399542 6.967474 8.170301 6.942755 7.415324 5.965319 1.793005 1.781047 0.000000 10.502620 4.530894 2.750465 4.386112 11.526403 10.834766 2.146018 7.959357 6.663356 8.932559 5.850467 2.802857 3.299928 1.108267 7.844761 8.539227 6.211552 7.050737 9.209442 8.640448 6.584562 5.688236 3.394811 3.783426 4.169824 0.000000 11.139946 5.914248 3.976031 4.768333 12.246305 11.597235 2.142309 8.796000 7.634180 9.658490 6.971090 3.383965 2.573366 1.102900 8.526101 9.503984 7.005326 8.151522 10.053215 9.204538 7.818030 6.622261 2.144921 3.325279 3.382320 1.778374 0.000000 10.045938 4.867516 2.842299 4.419462 11.274291 10.337501 2.145503 7.624230 6.572359 8.666201 5.697276 2.855447 3.234935 1.106709 7.264392 8.231139 6.109146 7.215614 9.149897 8.351245 6.458939 5.202301 3.289533 4.129950 3.708528 1.797267 1.781084 0.000000 2.288911 8.055181 9.494813 8.458786 0.970589 2.512850 10.846656 4.311887 5.471741 3.265490 6.648671 9.571714 11.346438 11.944549 4.891440 4.105383 5.936088 5.317782 3.027846 3.972859 6.555470 7.053102 12.425946 11.248103 10.895033 12.098248 12.908039 11.873531 0.000000 0.8914119 0.1373635 0.1251454 -18.74254 -14.06670 -9.99142 -9.95012 -9.94225 -9.93118 -9.91976 -9.90950 -9.90032 -7.83098 -7.72502 -7.71490 -7.63907 -5.85241 -5.84937 -5.84064 -5.74928 -5.74138 -5.74004 -5.73368 -5.73184 -5.72228 -5.66220 -5.65524 -5.64993 -1.02551 -0.92518 -0.91384 -0.79368 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177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 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|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 -88.22914 -88.12005 -88.11077 -88.03515 -18.76982 -18.74254 -14.06670 -9.99142 -9.95012 -9.94225 -9.93118 -9.91976 -9.90950 -9.90032 -7.83098 -7.72502 -7.71490 -7.63907 -5.85241 -5.84937 -5.84064 -5.74928 -5.74138 -5.74004 -5.73368 -5.73184 -5.72228 -5.66220 -5.65524 -5.64993 -1.02551 -0.92518 -0.91384 -0.79368 -0.75567 -0.73127 -0.70347 -0.68216 -0.64899 -0.63013 -0.59826 -0.55361 -0.53527 -0.50291 -0.47907 -0.46559 -0.44760 -0.44058 -0.43026 -0.42383 -0.40861 -0.39977 -0.37949 -0.37911 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AuxInfo=1/0/N:13,14,9,8,11,10,12,7,5,6,4,2,3,1/E:(1,2)/CRV:7.3,10.1,11.1,14.3/rA:29S3SSS1OO1NCCCCC3CCHHHHHHHHHHHHHHH/rB:;s2;;s1;s1;;;s8;s1s8;s2s9;s3s4s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.106130 0.000000 7.807229 2.243235 0.000000 7.287006 3.519372 3.180870 0.000000 1.901121 7.905894 8.695830 7.467926 0.000000 1.639555 7.072574 8.139358 7.943234 2.896808 0.000000 8.860428 4.536690 2.725482 2.722563 9.385948 9.608204 0.000000 2.851374 4.283480 5.105079 5.106429 4.026239 3.064235 6.595247 0.000000 4.263834 2.891977 3.832607 3.736263 5.075009 4.492040 5.371354 1.551804 0.000000 1.939812 5.424061 6.087136 5.354184 2.664332 2.825822 7.054188 1.528787 2.533230 0.000000 5.379294 1.899662 3.207048 4.224403 6.415754 5.274774 5.417819 2.540470 1.534293 3.892352 0.000000 7.891598 3.288800 1.909363 1.694075 8.416601 8.511891 1.372098 5.481897 4.142315 6.027285 4.183178 0.000000 9.333069 5.733819 4.143556 3.053542 9.613820 10.252515 1.482304 7.359236 6.201240 7.537537 6.528033 2.454795 0.000000 9.698535 5.099529 2.948302 4.110713 10.431278 10.388118 1.481105 7.363642 6.225175 7.989297 6.002461 2.520864 2.530819 0.000000 3.090505 4.574635 5.031712 5.527818 4.590136 3.383806 6.575621 1.108396 2.187828 2.181054 2.784746 5.595615 7.416775 7.156865 0.000000 2.914773 4.572561 5.753797 5.895005 4.131234 2.509433 7.490394 1.107965 2.197026 2.155183 2.771742 6.307616 8.317330 8.228224 1.783637 0.000000 4.643243 3.059366 3.343603 2.989424 5.358470 5.195170 4.452473 2.200288 1.105902 2.798054 2.170051 3.319272 5.201921 5.366716 2.543531 3.116136 0.000000 4.514766 3.067935 4.353565 3.592178 4.947351 4.673606 5.697665 2.193109 1.106218 2.752372 2.170275 4.395776 6.393471 6.716338 3.104757 2.563170 1.769434 0.000000 2.434500 5.559804 6.459863 5.282903 2.392061 3.110640 7.328890 2.212146 2.806753 1.102441 4.224066 6.231933 7.714766 8.400589 3.123134 2.562360 3.154644 2.568745 0.000000 2.463738 5.709580 5.978685 5.075967 2.995193 3.715492 6.567439 2.224977 2.922960 1.102255 4.335213 5.695332 6.915298 7.510905 2.535031 3.105885 2.752339 3.252775 1.808739 0.000000 5.490983 2.400209 4.127142 5.094509 6.533159 5.055876 6.441771 2.842603 2.199055 4.232541 1.107454 5.174763 7.554945 7.009247 3.208903 2.620973 3.102476 2.518284 4.448093 4.897266 0.000000 5.543229 2.459635 3.103578 4.767012 6.822002 5.476799 5.438544 2.799622 2.203781 4.234066 1.103033 4.370998 6.645674 5.784332 2.588507 3.105309 2.570641 3.106432 4.801136 4.559400 1.790540 0.000000 10.089372 6.618973 4.814315 4.140785 10.424673 11.066319 2.113756 8.187834 7.106934 8.363028 7.386191 3.352288 1.101894 2.539133 8.137272 9.176216 6.079191 7.386182 8.617490 7.670017 8.438469 7.384436 0.000000 9.886156 5.920714 4.593026 3.069324 10.026286 10.750626 2.136866 7.873744 6.608443 8.030397 6.921752 2.832114 1.105098 3.213761 8.059828 8.773095 5.686309 6.631091 8.068955 7.480686 7.878208 7.179819 1.807555 0.000000 8.568334 5.857927 4.461758 2.844666 8.742626 9.596518 2.131192 6.832586 5.800920 6.819417 6.374749 2.691268 1.103495 3.315191 6.925240 7.836755 4.751955 5.970041 6.978763 6.114888 7.412895 6.534569 1.804915 1.780850 0.000000 9.887264 4.596322 2.489844 4.365035 10.718113 10.411617 2.133974 7.368261 6.169681 8.177494 5.682964 2.706236 3.410138 1.103280 7.163580 8.127324 5.458931 6.667142 8.585507 7.834516 6.604072 5.438067 3.558038 3.903284 4.208772 0.000000 10.698043 6.055878 3.971893 4.795102 11.353539 11.436793 2.115220 8.417036 7.258366 8.975608 7.065315 3.355103 2.610450 1.102084 8.229121 9.295186 6.375947 7.688457 9.348482 8.449649 8.059371 6.877685 2.251253 3.130721 3.567927 1.784162 0.000000 9.378559 5.469072 3.246295 4.628888 10.228141 10.127726 2.150658 7.183638 6.231872 7.794018 6.055604 3.060040 3.061794 1.106874 6.826392 8.089236 5.341542 6.869544 8.332720 7.248099 7.098016 5.670648 2.910222 3.961846 3.594960 1.796633 1.797033 0.000000 2.390876 8.856283 9.655683 8.458956 0.998787 3.196736 10.346891 4.882772 6.021249 3.586020 7.315509 9.398926 10.551888 11.373643 5.361867 4.889377 6.326895 5.910945 3.374455 3.886988 7.376339 7.679954 11.338087 10.977471 9.657733 11.671675 12.294444 11.133324 0.000000 0.6714251 0.1437187 0.1296607 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= 190 190 190 190 190 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 8515 NPrTT= 39675 LenC2= 6861 LenP2D= 20103. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 3.43D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 192 192 192 192 192 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -2071.63255808320 -2070.91126399962 0.721294083577 -2071.37712608486 -0.465862085235 -2071.70040625991 -0.323280175053 -2071.95747682215 -0.257070562243 -2072.07389616218 -0.116419340032 -2072.09324373347 -0.019347571289 -2072.09671236763 -0.003468634161 -2072.09744145827 -0.000729090641 -2072.09761541984 -0.000173961562 -2072.09763003759 -0.000014617753 -2072.09763325791 -0.000003220324 -2072.09788621489 -0.000252956975 -2072.09788606203 0.000000152858 -2072.09788619939 -0.000000137361 -2072.09788646948 -0.000000270094 -2072.09788653346 -0.000000063980 -2072.09788653490 -0.000000001433 -2072.09788653509 -0.000000000192 -2072.09788653512 -0.000000000028 -2072.09788653519 -0.000000000070 -2072.09788654 21 2.067138320606e+03 -7.626410714259e+03 2.126652723826e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522812. IVT= 143444 IEndB= 143444 NGot= 939524096 MDV= 729183897 LenX= 729183897 LenY= 729142652 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.07561667e+00 1.43166907e-01 -8.91044022e-02 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 16 16 16 16 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.042033298 0.117707781 0.089379021 -0.032254666 -0.051092154 0.026490743 0.060809508 0.006282629 -0.045342211 -0.027898098 0.011362046 0.020016025 -0.018924839 0.003925324 0.059314528 -0.042648848 -0.086406314 -0.145973094 0.039367952 0.008058116 -0.001595955 0.000760667 -0.004494726 -0.008769562 -0.006053062 0.010994405 0.007161032 0.032988193 -0.023872932 0.024650610 -0.020329147 0.014596100 -0.015814002 -0.004149990 0.009637396 0.014219323 -0.006419474 0.004779511 0.006147277 0.005174408 -0.005804034 -0.004733809 0.000991190 0.000441023 0.000459607 0.000105011 0.002243791 0.001901171 0.000225393 -0.003937444 -0.004493571 -0.000402328 -0.001668225 -0.001982089 -0.005283284 0.001670882 -0.005034114 -0.002382264 0.003525465 -0.004129676 0.001341621 0.000387188 0.002856274 0.002974436 -0.002123292 0.003167766 0.001441456 -0.003593474 -0.004086800 -0.000910800 0.000079877 -0.002970875 -0.000276136 -0.002757226 0.000224135 -0.001766773 0.001631888 -0.001060221 -0.003496216 0.002030815 0.002386275 -0.000353821 -0.001051111 -0.000058334 -0.014663386 -0.012553304 -0.012329474 0.145973094 0.029535373 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2072.16841144676 -2072.16845661381 -0.000045167045 -2072.16836843704 0.000088176768 -2072.16845634710 -0.000087910062 -2072.16846340896 -0.000007061856 -2072.16849065292 -0.000027243965 -2072.16849092777 -0.000000274849 -2072.16849026635 0.000000661421 -2072.16849094461 -0.000000678262 -2072.16849098889 -0.000000044272 -2072.16849098986 -0.000000000978 -2072.16849099009 -0.000000000229 -2072.16849099009 0.000000000004 -2072.16849099014 -0.000000000050 -2072.16849099 14 2.065515066164e+03 -7.555383035029e+03 2.092529967800e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522812. IVT= 143444 IEndB= 143444 NGot= 939524096 MDV= 729183897 LenX= 729183897 LenY= 729142652 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= 20503 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 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 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 -88.218416 -88.118148 -88.109408 -88.041585 -18.783865 -18.760065 -14.068334 -10.000323 -9.952266 -9.942658 -9.937167 -9.935131 -9.912227 -9.904551 -7.813081 -7.717303 -7.708116 -7.643663 -5.834438 -5.831828 -5.825696 -5.741387 -5.735782 -5.733407 -5.726757 -5.726479 -5.715891 -5.667131 -5.659894 -5.654746 -0.934311 -0.903176 -0.887832 -0.755455 -0.736618 -0.714533 -0.692013 -0.671561 -0.638434 -0.626033 -0.595315 -0.547039 -0.533602 -0.502718 -0.454871 -0.451707 -0.439641 -0.438061 -0.419084 -0.411526 -0.407161 -0.387183 -0.382330 -0.370532 -0.364438 -0.359326 -0.356430 -0.341171 -0.334974 -0.323259 -0.322219 -0.313920 -0.305779 -0.296537 -0.286315 -0.253219 -0.242593 -0.227515 -0.212695 -0.206592 -0.198890 -0.182631 -0.104380 -0.103035 -0.058950 -0.019880 -0.016062 -0.014953 0.008730 0.056822 0.058294 0.065449 0.086194 0.089137 0.094743 0.116989 0.120574 0.125218 0.131722 0.138062 0.142331 0.152101 0.166839 0.168715 0.171678 0.179459 0.193854 0.199588 0.207586 0.212317 0.226909 0.241802 0.247209 0.255901 0.277267 0.279210 0.283824 0.292358 0.303404 0.310183 0.319806 0.333884 0.348866 0.349193 0.365839 0.397485 0.401479 0.414301 0.435196 0.437176 0.452217 0.465900 0.479425 0.504985 0.520766 0.532773 0.541181 0.554602 0.560085 0.577526 0.588375 0.604606 0.614159 0.626590 0.633147 0.647917 0.671813 0.680095 0.685111 0.719671 0.738834 0.753591 0.757195 0.770385 0.821246 0.836311 0.846542 0.857893 0.873614 0.890083 0.902280 0.954560 0.969325 0.987793 1.004307 1.010421 1.022663 1.047441 1.059427 1.081808 1.092517 1.109339 1.115282 1.140414 1.164061 1.184803 1.194497 1.213943 1.293988 1.358905 1.399773 1.537007 5.028586 5.068009 5.073772 5.082014 5.107959 5.113183 5.128386 5.152745 5.181013 5.208684 5.246508 5.262353 7.271167 7.323299 7.356675 7.454135 22.387419 22.477888 22.499750 22.540225 22.567538 22.621012 22.659900 31.441261 41.357024 41.431670 191.490787 191.552406 191.585488 191.693541 121.096982 121.096320 121.096428 121.096099 29.120531 29.120010 22.047856 15.959589 15.957471 15.957716 15.955270 15.957330 15.957769 15.957757 18.401598 18.395179 18.395752 18.391068 17.465295 17.468455 17.477130 17.453949 17.463306 17.453996 17.463425 17.475713 17.477862 17.449913 17.463284 17.468900 2.578129 1.886718 2.795552 1.600735 1.835581 1.800397 1.644367 1.939009 2.184274 1.963711 2.332559 1.929852 1.305481 1.670409 1.426906 1.385819 1.043167 1.461793 1.493487 1.487430 1.302403 1.433767 1.020475 1.535983 1.163401 1.883841 1.643878 1.728061 1.912474 1.625638 1.689766 1.343142 1.574800 1.138705 1.852078 2.313177 2.349304 1.885705 2.044219 2.193380 1.875667 1.940336 2.561989 2.889312 1.944726 2.415331 2.479741 2.717105 2.141771 1.790214 1.460365 1.604878 1.189886 0.971793 1.217011 1.058259 1.130677 1.222660 1.244327 1.324129 1.322763 1.261256 1.179000 1.309664 1.172613 1.227344 1.146175 1.344648 1.565534 1.611980 1.549898 1.539730 1.661863 1.420634 1.321872 1.363482 1.167036 1.253883 1.548978 1.681809 2.136932 1.502730 1.795287 2.789485 1.792226 2.365513 2.155107 2.032885 2.319101 2.521080 1.888896 2.634963 2.654115 2.658895 2.644788 2.530505 2.556940 2.397482 2.571595 2.639659 2.609851 2.600156 2.456143 2.474286 2.665167 2.555157 2.627349 2.506357 2.691280 2.528633 2.638326 2.645336 2.734692 2.820472 2.943358 3.084107 3.145708 3.026952 2.877271 3.077086 3.291990 2.736266 2.852200 3.096919 2.894303 2.656066 2.912875 2.531181 2.582409 2.611132 2.617790 2.720364 2.884755 2.682466 3.111864 2.610927 2.772747 2.873314 4.284552 3.837649 3.158709 4.372398 13.833092 13.844130 13.831466 13.871787 13.851694 13.870853 13.870034 13.848081 13.867657 13.909312 13.862482 13.879899 29.659218 29.701947 29.686869 29.725020 57.393828 57.413397 57.392579 57.395369 57.405095 57.391368 57.373799 80.071285 105.862542 105.856477 495.140240 495.098852 495.150655 495.223762 2.065515066164D+03 PT8108.900S 2017-11-25T06:44:51.000+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 29 S S S S O O N C C C C C C C H H H H H H H H H H H H H H H 0.989076 0.130863 0.054078 0.055768 -0.674248 -0.667949 0.035268 -0.350411 -0.278176 -0.720067 -0.753712 -0.505408 -0.602252 -0.619318 0.209009 0.239284 0.252268 0.209680 0.298832 0.268717 0.279245 0.285846 0.209791 0.267340 0.263609 0.264332 0.226302 0.254701 0.377533 0.00000 -18.76007 -14.06833 -10.00032 -9.95227 -9.94266 -9.93717 -9.93513 -9.91223 -9.90455 -7.81308 -7.71730 -7.70812 -7.64366 -5.83444 -5.83183 -5.82570 -5.74139 -5.73578 -5.73341 -5.72676 -5.72648 -5.71589 -5.66713 -5.65989 -5.65475 -0.93431 -0.90318 -0.88783 -0.75545 -0.73662 -0.71453 -0.69201 -0.67156 -0.63843 -0.62603 -0.59532 -0.54704 -0.53360 -0.50272 -0.45487 -0.45171 -0.43964 -0.43806 -0.41908 -0.41153 -0.40716 -0.38718 -0.38233 -0.37053 -0.36444 -0.35933 -0.35643 -0.34117 -0.33497 -0.32326 -0.32222 -0.31392 -0.30578 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7.35667 7.45414 22.38742 22.47789 22.49975 22.54023 22.56754 22.62101 22.65990 31.44126 41.35702 41.43167 191.49079 191.55241 191.58549 191.69354 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 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|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 -88.21842 -88.11815 -88.10941 -88.04159 -18.78387 -18.76007 -14.06833 -10.00032 -9.95227 -9.94266 -9.93717 -9.93513 -9.91223 -9.90455 -7.81308 -7.71730 -7.70812 -7.64366 -5.83444 -5.83183 -5.82570 -5.74139 -5.73578 -5.73341 -5.72676 -5.72648 -5.71589 -5.66713 -5.65989 -5.65475 -0.93431 -0.90318 -0.88783 -0.75545 -0.73662 -0.71453 -0.69201 -0.67156 -0.63843 -0.62603 -0.59532 -0.54704 -0.53360 -0.50272 -0.45487 -0.45171 -0.43964 -0.43806 -0.41908 -0.41153 -0.40716 -0.38718 -0.38233 -0.37053 -0.36444 -0.35933 -0.35643 -0.34117 -0.33497 -0.32326 -0.32222 -0.31392 -0.30578 -0.29654 -0.28632 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 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|29 H 1S|2S 0.74128 1.22699 0.98195 1.00344 1.16650 0.77335 1.79481 1.80061 1.79181 0.21073 0.20920 0.21169 0.65644 0.73893 0.60865 0.42906 0.44962 0.44727 0.74117 1.22715 0.98005 1.00666 1.10060 0.89749 1.78742 1.79421 1.80959 0.21295 0.21251 0.20952 0.54878 0.62740 0.83776 0.37200 0.64302 0.88475 0.74116 1.22716 0.97999 1.00675 1.08996 0.91150 1.79858 1.79763 1.79534 0.21158 0.21136 0.21190 0.68554 0.67985 0.65009 0.74980 0.66788 0.59868 0.74104 1.22736 0.97746 1.00930 1.06844 0.86707 1.79907 1.80238 1.79448 0.21135 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0.27381 0.50637 0.22800 0.50564 0.22844 0.50637 0.22959 0.51135 0.25227 0.50834 0.24142 0.48209 0.16134 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 29 S S S S O O N C C C C C C C H H H H H H H H H H H H H H H 0.757672 0.106959 -0.014754 0.064444 -0.605301 -0.571140 0.014592 -0.325709 -0.269741 -0.668823 -0.726334 -0.429612 -0.605431 -0.614417 0.202148 0.246688 0.234709 0.221772 0.316272 0.264171 0.273141 0.277089 0.212834 0.265626 0.265918 0.264032 0.236381 0.250240 0.356572 0.00000 1.77000707e+00 1.78023840e+00 -5.21695824e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.4989 4.5249 -1.3260 6.5172 -101.1100 -113.7742 -121.7993 0.3196 -3.6541 2.2608 11.1178 -1.5464 -9.5714 0.3196 -3.6541 2.2608 177.1100 177.0641 -96.8697 -47.4971 164.0954 29.8560 6.8990 59.1965 -28.9508 10.8190 -7224.8928 -1633.2293 -1054.3207 189.4085 -638.5569 597.0472 -125.5188 -388.6031 -120.4300 -1440.1544 -1558.0894 -449.6235 4.3744 -123.5452 231.3491 0 -2072.168491 5.103E-9 1.282E-5 8.2658382,-1.1497042,-7.116134,0.2376058,-2.7167047,1.6808693 C01 [X(C7H15N1O2S4)] 1.7700071 1.7802384 -0.5216958 @ -0.000016408 -0.000001436 0.000035447 -0.000022653 -0.000035073 0.000018176 0.000025974 0.000028780 -0.000003374 0.000003156 0.000005270 0.000001029 -0.000001114 0.000011369 -0.000059191 -0.000007230 0.000003319 -0.000007648 0.000008815 -0.000008494 0.000009010 -0.000010530 0.000014478 -0.000006466 0.000018082 -0.000005562 0.000013209 0.000032376 -0.000009671 0.000013505 -0.000004754 0.000000637 -0.000007984 0.000001220 -0.000003126 -0.000001359 0.000001408 -0.000005130 0.000004378 -0.000014782 0.000020968 -0.000010448 0.000006025 -0.000005560 0.000004542 0.000010168 -0.000013435 -0.000001185 -0.000004510 0.000005153 -0.000001065 -0.000007414 0.000001967 -0.000003030 -0.000010288 0.000003402 -0.000010340 -0.000002232 -0.000000073 -0.000013691 -0.000000758 -0.000005382 0.000003218 0.000000695 -0.000007178 0.000001513 -0.000000828 0.000005311 0.000004425 -0.000013637 0.000009234 -0.000002282 -0.000001692 0.000017883 0.000000633 0.000003443 -0.000002959 0.000002895 0.000005057 -0.000008703 0.000002154 0.000001695 -0.000005713 0.000004796 0.000000716 -0.000010275 0.000009133 258.34039999999993 AuxInfo=1/0/N:13,14,9,8,11,10,12,7,5,6,4,2,3,1/E:(1,2)/CRV:7.3,10.1,11.1,14.3/rA:29S3SSS1OO1NCCCCC3CCHHHHHHHHHHHHHHH/rB:;s2;;s1;s1;;;s8;s1s8;s2s9;s3s4s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000214483 EM64L-G09RevD.01 25-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C7H15NO2S4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 258.34039999999993 0 1 AuxInfo=1/0/N:13,14,9,8,11,10,12,7,5,6,4,2,3,1/E:(1,2)/CRV:7.3,10.1,11.1,14.3/rA:29S3SSS1OO1NCCCCC3CCHHHHHHHHHHHHHHH/rB:;s2;;s1;s1;;;s8;s1s8;s2s9;s3s4s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5179.inp" -scrdir="/scratch/" chk=000214483-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 000214483 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 32 32 32 32 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 31.9720718 15.9949146 15.9949146 14.0030740 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 0 0 0 2 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 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| 0.000274 0.000077 0.095679 0.031888 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.902378e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1325.1694986050 202 444 202 72 72 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 29 29 29 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 0 258.34039999999993 AuxInfo=1/0/N:13,14,9,8,11,10,12,7,5,6,4,2,3,1/E:(1,2)/CRV:7.3,10.1,11.1,14.3/rA:29S3SSS1OO1NCCCCC3CCHHHHHHHHHHHHHHH/rB:;s2;;s1;s1;;;s8;s1s8;s2s9;s3s4s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.106130 0.000000 7.807229 2.243235 0.000000 7.287006 3.519372 3.180870 0.000000 1.901121 7.905893 8.695830 7.467926 0.000000 1.639555 7.072573 8.139358 7.943234 2.896809 0.000000 8.860428 4.536692 2.725483 2.722563 9.385948 9.608204 0.000000 2.851374 4.283480 5.105079 5.106429 4.026239 3.064235 6.595247 0.000000 4.263834 2.891977 3.832608 3.736263 5.075008 4.492039 5.371355 1.551803 0.000000 1.939812 5.424061 6.087136 5.354185 2.664332 2.825821 7.054189 1.528787 2.533230 0.000000 5.379293 1.899662 3.207048 4.224403 6.415753 5.274773 5.417820 2.540469 1.534292 3.892351 0.000000 7.891598 3.288800 1.909363 1.694075 8.416600 8.511890 1.372099 5.481897 4.142315 6.027285 4.183177 0.000000 9.333069 5.733819 4.143555 3.053542 9.613819 10.252515 1.482303 7.359235 6.201240 7.537537 6.528032 2.454795 0.000000 9.698535 5.099529 2.948302 4.110713 10.431277 10.388118 1.481105 7.363642 6.225176 7.989297 6.002461 2.520864 2.530818 0.000000 3.090505 4.574635 5.031712 5.527818 4.590137 3.383806 6.575621 1.108396 2.187829 2.181054 2.784745 5.595615 7.416775 7.156865 0.000000 2.914773 4.572561 5.753798 5.895005 4.131234 2.509432 7.490395 1.107965 2.197026 2.155182 2.771742 6.307616 8.317330 8.228225 1.783638 0.000000 4.643243 3.059366 3.343604 2.989424 5.358469 5.195169 4.452473 2.200288 1.105902 2.798054 2.170051 3.319272 5.201921 5.366716 2.543531 3.116136 0.000000 4.514766 3.067935 4.353565 3.592178 4.947350 4.673606 5.697666 2.193109 1.106217 2.752372 2.170274 4.395776 6.393470 6.716338 3.104757 2.563170 1.769433 0.000000 2.434499 5.559804 6.459863 5.282903 2.392061 3.110640 7.328890 2.212146 2.806753 1.102441 4.224065 6.231932 7.714765 8.400588 3.123134 2.562360 3.154644 2.568745 0.000000 2.463738 5.709580 5.978685 5.075967 2.995192 3.715492 6.567440 2.224977 2.922960 1.102255 4.335212 5.695331 6.915298 7.510905 2.535032 3.105885 2.752339 3.252775 1.808738 0.000000 5.490984 2.400208 4.127142 5.094509 6.533159 5.055876 6.441772 2.842604 2.199055 4.232541 1.107454 5.174763 7.554944 7.009247 3.208903 2.620974 3.102476 2.518284 4.448093 4.897267 0.000000 5.543230 2.459635 3.103578 4.767012 6.822002 5.476799 5.438544 2.799623 2.203782 4.234067 1.103034 4.370998 6.645674 5.784332 2.588507 3.105310 2.570641 3.106432 4.801136 4.559400 1.790541 0.000000 10.089372 6.618973 4.814315 4.140785 10.424672 11.066319 2.113756 8.187834 7.106934 8.363028 7.386191 3.352288 1.101894 2.539133 8.137272 9.176217 6.079191 7.386181 8.617489 7.670017 8.438469 7.384436 0.000000 9.886155 5.920714 4.593026 3.069324 10.026285 10.750625 2.136865 7.873743 6.608443 8.030397 6.921751 2.832114 1.105098 3.213761 8.059828 8.773095 5.686309 6.631090 8.068955 7.480685 7.878208 7.179818 1.807555 0.000000 8.568335 5.857927 4.461758 2.844666 8.742626 9.596518 2.131191 6.832586 5.800921 6.819418 6.374750 2.691268 1.103495 3.315191 6.925241 7.836756 4.751956 5.970041 6.978763 6.114888 7.412896 6.534570 1.804915 1.780850 0.000000 9.887264 4.596322 2.489844 4.365036 10.718113 10.411617 2.133974 7.368260 6.169681 8.177494 5.682964 2.706236 3.410137 1.103279 7.163580 8.127324 5.458931 6.667142 8.585507 7.834516 6.604073 5.438066 3.558037 3.903285 4.208772 0.000000 10.698044 6.055879 3.971894 4.795103 11.353539 11.436794 2.115220 8.417037 7.258367 8.975609 7.065316 3.355103 2.610449 1.102084 8.229122 9.295187 6.375947 7.688457 9.348482 8.449649 8.059372 6.877685 2.251253 3.130721 3.567927 1.784162 0.000000 9.378560 5.469073 3.246296 4.628888 10.228141 10.127726 2.150658 7.183638 6.231873 7.794019 6.055604 3.060040 3.061793 1.106874 6.826393 8.089237 5.341543 6.869544 8.332720 7.248099 7.098016 5.670648 2.910222 3.961846 3.594960 1.796633 1.797033 0.000000 2.390875 8.856282 9.655684 8.458956 0.998788 3.196737 10.346892 4.882772 6.021249 3.586020 7.315508 9.398925 10.551888 11.373643 5.361867 4.889377 6.326895 5.910945 3.374455 3.886988 7.376339 7.679955 11.338087 10.977471 9.657733 11.671674 12.294445 11.133324 0.000000 C7H15NO2S4 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 0 258.34039999999993 AuxInfo=1/0/N:13,14,9,8,11,10,12,7,5,6,4,2,3,1/E:(1,2)/CRV:7.3,10.1,11.1,14.3/rA:29S3SSS1OO1NCCCCC3CCHHHHHHHHHHHHHHH/rB:;s2;;s1;s1;;;s8;s1s8;s2s9;s3s4s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6714251 0.1437187 0.1296607 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= 8515 NPrTT= 39675 LenC2= 6861 LenP2D= 20103. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 3.43D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 193 193 193 193 193 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -2071.63181109067 -2071.64360241646 -0.011791325787 -2068.73104716996 2.912555246498 -2071.78614415166 -3.055096981700 -2071.78653980955 -0.000395657888 -2072.04612267816 -0.259582868615 -2072.15541050984 -0.109287831671 -2072.15600031028 -0.000589800441 -2072.16557529088 -0.009574980605 -2072.16646452793 -0.000889237052 -2072.16783289027 -0.001368362337 -2072.16825715441 -0.000424264138 -2072.16838887193 -0.000131717527 -2072.16840245238 -0.000013580443 -2072.16846349487 -0.000061042491 -2072.16846219211 0.000001302758 -2072.16846357235 -0.000001380236 -2072.16846362824 -0.000000055897 -2072.16846380756 -0.000000179313 -2072.16846382689 -0.000000019334 -2072.16846382749 -0.000000000603 -2072.16846382757 -0.000000000075 -2072.16846382755 0.000000000023 -2072.16846383 23 2.065515327386e+03 -7.555383795461e+03 2.092530505643e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=214523144. IVT= 143776 IEndB= 143776 NGot= 939524096 MDV= 729183565 LenX= 729183565 LenY= 729142320 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= 20503 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523600 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214388129. 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 1.04D-14 1.11D-09 XBig12= 3.98D+02 1.07D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.04D-14 1.11D-09 XBig12= 3.75D+02 5.36D+00. 87 vectors produced by pass 2 Test12= 1.04D-14 1.11D-09 XBig12= 1.51D+00 1.91D-01. 87 vectors produced by pass 3 Test12= 1.04D-14 1.11D-09 XBig12= 1.70D-03 5.48D-03. 58 vectors produced by pass 4 Test12= 1.04D-14 1.11D-09 XBig12= 2.06D-07 3.32D-05. 7 vectors produced by pass 5 Test12= 1.04D-14 1.11D-09 XBig12= 8.71D-12 3.59D-07. 3 vectors produced by pass 6 Test12= 1.04D-14 1.11D-09 XBig12= 1.36D-15 4.67D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 416 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 173.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 216.989 20.924 171.151 24.706 -9.062 132.491 354.174 55.447 380.997 88.901 -43.633 309.282 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1292.600S 2017-11-25T06:50:24.000+01:00 -88.21840 -88.11813 -88.10939 -88.04157 -18.78387 -18.76006 -14.06833 -10.00031 -9.95226 -9.94266 -9.93717 -9.93514 -9.91224 -9.90457 -7.81307 -7.71729 -7.70810 -7.64365 -5.83443 -5.83182 -5.82568 -5.74137 -5.73577 -5.73339 -5.72674 -5.72646 -5.71587 -5.66712 -5.65989 -5.65473 -0.93431 -0.90317 -0.88783 -0.75546 -0.73662 -0.71453 -0.69201 -0.67156 -0.63843 -0.62603 -0.59532 -0.54704 -0.53361 -0.50271 -0.45487 -0.45171 -0.43964 -0.43806 -0.41908 -0.41152 -0.40716 -0.38719 -0.38233 -0.37053 -0.36444 -0.35933 -0.35643 -0.34117 -0.33497 -0.32326 -0.32222 -0.31392 -0.30577 -0.29654 -0.28631 -0.25322 -0.24259 -0.22750 -0.21269 -0.20659 -0.19889 -0.18261 -0.10437 -0.10303 -0.05894 -0.01988 -0.01606 -0.01494 0.00873 0.05682 0.05829 0.06545 0.08619 0.08913 0.09475 0.11699 0.12057 0.12521 0.13172 0.13806 0.14233 0.15210 0.16684 0.16871 0.17167 0.17946 0.19385 0.19958 0.20759 0.21232 0.22692 0.24180 0.24721 0.25591 0.27727 0.27921 0.28381 0.29234 0.30337 0.31020 0.31982 0.33389 0.34889 0.34920 0.36586 0.39750 0.40148 0.41431 0.43520 0.43718 0.45226 0.46590 0.47943 0.50499 0.52079 0.53278 0.54119 0.55462 0.56011 0.57753 0.58838 0.60461 0.61418 0.62662 0.63315 0.64793 0.67183 0.68013 0.68513 0.71969 0.73884 0.75359 0.75721 0.77039 0.82124 0.83630 0.84654 0.85789 0.87361 0.89005 0.90226 0.95456 0.96931 0.98780 1.00430 1.01041 1.02265 1.04744 1.05943 1.08180 1.09252 1.10935 1.11528 1.14041 1.16406 1.18480 1.19449 1.21394 1.29399 1.35892 1.39976 1.53701 5.02857 5.06801 5.07378 5.08201 5.10796 5.11318 5.12838 5.15273 5.18102 5.20871 5.24653 5.26234 7.27116 7.32331 7.35668 7.45415 22.38743 22.47787 22.49975 22.54023 22.56753 22.62100 22.65988 31.44127 41.35702 41.43167 191.49080 191.55242 191.58550 191.69356 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 29 S S S S O O N C C C C C C C H H H H H H H H H H H H H H H 0.757741 0.106859 -0.014789 0.064416 -0.605326 -0.571167 0.014605 -0.325910 -0.269765 -0.668694 -0.726276 -0.429417 -0.605527 -0.614504 0.202201 0.246749 0.234721 0.221801 0.316248 0.264138 0.273142 0.277072 0.212853 0.265645 0.265929 0.264023 0.236404 0.250254 0.356571 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 S S S S O O N C C C C C C C 0.757741 0.106859 -0.014789 0.064416 -0.248755 -0.571167 0.014605 0.123040 0.186757 -0.088307 -0.176062 -0.429417 0.138900 0.136178 0.00000 -1.40398816e+00 -1.31406188e+00 -1.69606279e+00 2.16989184e+02 2.09237877e+01 1.71151066e+02 2.47062314e+01 -9.06184774e+00 1.32491363e+02 -7.5223 -4.7030 -0.0021 0.0010 0.0023 8.3614 13.3445 23.2403 31.5659 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.5386 22.7217 31.4705 34.3960 44.2194 55.1041 78.1101 85.2465 99.6625 104.9989 109.2398 135.4892 173.3515 193.2549 212.8326 232.3249 255.0446 265.2547 297.5623 306.8738 320.4470 348.2485 349.3612 409.2499 432.7273 457.3326 518.7228 528.0395 541.2575 607.0907 669.8405 733.0604 764.8711 821.5878 858.5157 879.6417 946.9282 1015.3626 1026.9266 1032.9199 1044.3257 1045.5382 1083.6301 1085.2380 1094.6518 1122.2245 1146.3229 1209.4277 1222.7032 1235.0236 1249.5357 1286.7702 1294.6540 1316.6668 1350.7549 1374.4805 1424.2857 1425.9334 1426.8017 1446.9595 1460.3503 1462.9416 1473.1815 1476.6616 1482.1021 1500.7377 2976.1534 2978.0086 2989.3797 2997.6507 3006.0989 3032.7965 3037.6596 3061.1784 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