Gaussian 09 GINC-KIMIK2022 CBGUSER 000221480 EM64L-G09RevD.01 4-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 260.18239999999986 0 1 AuxInfo=1/0/N:18,16,17,14,15,9,10,13,11,12,8,7,3,4,5,6,2,1/E:(2,3)(4,5)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,10.3,13.1,14.1,15.1,16.1/rA:28SOO1O1O1O1NNCCC3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;;;s1;s1;s2;;;s8s9;s3s7s9;s4s7s8;s1;s13;s13;s14;s15;s16s17;s9;s9;s10;s10;s8;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27797.inp" -scrdir="/scratch/" chk=000221480.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 000221480 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 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 1 1 2 3 4 7 7 8 8 8 9 9 9 9 10 10 13 13 14 14 15 15 16 16 17 17 18 2 5 6 13 7 11 12 11 12 10 12 23 10 11 19 20 21 22 14 15 16 24 17 25 18 26 18 27 28 1.7693 1.4366 1.4336 1.7143 1.3825 1.2006 1.2138 1.4491 1.4573 1.4825 1.3997 1.0194 1.5308 1.5164 1.1148 1.1129 1.1135 1.1174 1.3996 1.4017 1.3989 1.1018 1.3955 1.0966 1.3977 1.0896 1.4013 1.089 1.0911 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 2 2 2 5 5 6 1 2 2 11 10 10 12 10 10 10 11 11 19 8 8 8 9 9 21 3 3 7 4 4 7 1 1 14 13 13 16 13 13 17 14 14 18 15 15 18 16 16 17 1 1 1 1 1 1 2 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 5 6 13 6 13 13 7 11 12 12 12 23 23 11 19 20 19 20 20 9 21 22 21 22 22 7 9 9 7 8 8 14 15 15 16 24 24 17 25 25 18 26 26 18 27 27 17 28 28 107.0914 106.2943 96.0704 120.3272 112.714 111.1529 110.1564 113.9927 111.8049 123.5366 120.3653 118.1557 117.8307 114.1821 110.7301 110.2251 107.5152 108.5188 105.2433 109.6265 108.7114 110.5677 110.3662 110.0894 107.4465 121.9175 124.8681 113.1589 123.1131 123.1019 113.7848 119.9825 119.7506 120.2665 119.7608 120.4674 119.7679 119.8924 120.1279 119.9795 119.9524 119.7573 120.2896 119.8473 120.0676 120.0848 120.2755 119.9466 119.7777 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 5 6 13 2 2 5 5 6 6 1 1 2 2 12 12 2 2 11 11 12 12 12 23 23 23 10 10 23 23 11 11 11 19 19 19 20 20 20 10 10 19 19 20 20 1 1 15 15 1 1 14 14 13 13 24 24 13 13 25 25 14 14 26 26 15 15 27 27 1 1 1 1 1 1 1 1 1 2 2 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 2 2 2 13 13 13 13 13 13 7 7 11 11 11 11 12 12 12 12 10 10 10 10 10 10 12 12 12 12 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 7 7 7 14 15 14 15 14 15 11 12 3 9 3 9 4 8 4 8 9 21 22 9 21 22 4 7 4 7 8 21 22 8 21 22 8 21 22 3 7 3 7 3 7 16 24 16 24 17 25 17 25 18 26 18 26 18 27 18 27 17 28 17 28 16 28 16 28 -25.8341 103.9766 -141.871 63.2854 -116.4612 -48.1172 132.1362 173.3871 -6.3595 -117.3834 96.5815 16.7837 -165.8016 158.2989 -24.2864 -7.9862 172.1686 -150.2267 29.9281 -46.6112 -167.3342 74.9434 155.3752 34.6523 -83.0702 -171.2556 8.5897 -13.1724 166.6729 49.642 169.3567 -72.1995 -71.8713 47.8434 166.2873 172.0868 -68.1986 50.2453 160.2013 -17.1241 -76.5281 106.1466 36.8294 -140.4959 179.4605 -1.2553 -0.7943 178.4899 -179.4223 0.7525 0.8319 -178.9933 0.2914 179.996 -178.9979 0.7067 -0.3645 179.8545 179.461 -0.32 0.173 179.9842 -179.5301 0.2812 -0.1362 -179.9478 179.6447 -0.1669 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 156 168 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= 8778 NPrTT= 44958 LenC2= 7792 LenP2D= 25182. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 9.11D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00304 0.00664 0.00867 0.01061 0.01173 0.01261 0.01867 0.02045 0.02077 0.02093 0.02101 0.02108 0.02111 0.02113 0.02121 0.02546 0.02744 0.03520 0.03920 0.04199 0.04864 0.05320 0.05564 0.06146 0.08705 0.08956 0.09133 0.11566 0.11867 0.13700 0.15116 0.15889 0.15997 0.16000 0.16017 0.16055 0.16656 0.18644 0.19540 0.20828 0.21417 0.21952 0.22072 0.23828 0.24247 0.24864 0.25065 0.25846 0.27679 0.28157 0.29883 0.30344 0.31803 0.32098 0.32229 0.32590 0.32822 0.33507 0.34070 0.34711 0.34858 0.34898 0.35220 0.38367 0.40303 0.41575 0.41933 0.44206 0.44573 0.45498 0.45763 0.45896 0.50089 0.58160 0.66764 0.94238 1.01860 1.02788 RFO step: Lambda=-1.84340222D-07. 1 2 3 0.00159238 0.00000148 0.00000000 0.00000135 0.00000102 0.00000102 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 A49 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 4.13931 3.10267 3.07600 3.57373 2.56138 2.35412 2.37254 2.74904 2.78250 2.78716 2.59841 1.93009 2.90682 2.87861 2.09235 2.08179 2.08346 2.09320 2.65245 2.65666 2.67447 2.07319 2.67141 2.06805 2.67438 2.06873 2.67447 2.06891 2.06997 1.66401 2.09211 1.76565 2.08079 1.95097 1.88240 1.81903 2.05615 2.03544 2.18872 2.15035 2.09251 2.00153 1.94187 1.92267 1.94192 1.89738 1.87285 1.88526 1.90221 1.89532 1.92420 1.92418 1.92224 1.89556 2.11004 2.18753 1.98541 2.11324 2.18145 1.98816 2.07223 2.03129 2.17962 2.03709 2.12290 2.12286 2.04361 2.10822 2.13135 2.10349 2.07935 2.10028 2.09733 2.08475 2.10110 2.10496 2.08965 2.08854 -0.23786 2.00053 -2.21836 0.80362 -2.32723 -0.94921 2.20312 3.01403 -0.11683 -1.58200 1.48276 -0.02082 3.14145 -3.07812 0.08415 0.23862 -2.92929 -2.98637 0.12890 -0.81338 -2.90998 1.29840 2.63977 0.54317 -1.53163 -2.90104 0.26807 -0.05627 3.11284 0.95532 3.03401 -1.15766 -1.15016 0.92854 3.02005 3.04274 -1.16175 0.92976 2.53300 -0.63034 -1.62989 1.48996 0.40497 -2.75837 3.12862 -0.04036 -0.02470 3.08950 -3.12721 0.01304 0.02586 -3.11707 0.00801 3.13763 -3.10620 0.02342 -0.01019 3.13376 3.13277 -0.00647 0.00582 3.13736 -3.12366 0.00788 -0.00467 -3.13622 3.13454 0.00299 -0.00006 -0.00007 0.00005 -0.00001 -0.00011 0.00013 0.00010 0.00000 0.00007 0.00003 -0.00001 0.00003 -0.00004 0.00001 0.00000 0.00003 0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00000 -0.00004 -0.00001 -0.00004 -0.00001 -0.00003 0.00000 -0.00001 -0.00002 0.00002 0.00006 0.00000 0.00001 -0.00006 -0.00007 -0.00002 0.00008 -0.00006 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00003 -0.00001 0.00004 0.00000 -0.00002 0.00002 0.00001 0.00001 -0.00002 0.00002 -0.00002 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00002 0.00000 -0.00003 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00054 0.00002 0.00000 0.00001 -0.00013 0.00010 0.00007 0.00013 0.00015 -0.00002 -0.00008 0.00006 -0.00011 0.00005 0.00001 0.00005 0.00002 -0.00002 -0.00003 0.00003 -0.00001 0.00003 -0.00005 -0.00002 -0.00004 0.00000 -0.00001 0.00000 -0.00001 -0.00033 0.00032 0.00027 -0.00009 0.00013 -0.00020 -0.00024 0.00003 0.00015 -0.00022 0.00003 0.00003 -0.00006 0.00011 0.00014 0.00011 -0.00008 -0.00019 -0.00011 0.00001 -0.00005 -0.00015 0.00011 0.00002 0.00007 -0.00012 -0.00014 0.00026 -0.00004 -0.00001 0.00003 0.00005 -0.00002 -0.00003 0.00004 -0.00007 0.00004 -0.00002 -0.00002 0.00004 0.00000 -0.00002 0.00003 0.00005 -0.00004 -0.00001 -0.00003 0.00002 0.00002 0.00067 0.00046 0.00057 -0.00054 -0.00033 -0.00033 -0.00012 -0.00013 0.00008 -0.00048 -0.00082 -0.00057 -0.00057 -0.00021 -0.00021 0.00040 -0.00030 0.00004 -0.00066 -0.00058 -0.00068 -0.00065 -0.00055 -0.00065 -0.00062 0.00032 0.00104 0.00030 0.00103 -0.00046 -0.00045 -0.00029 -0.00053 -0.00052 -0.00036 -0.00055 -0.00055 -0.00038 0.00070 0.00070 0.00090 0.00090 0.00063 0.00063 0.00023 0.00031 0.00001 0.00008 -0.00025 -0.00026 -0.00002 -0.00004 0.00003 0.00006 -0.00004 0.00000 0.00000 0.00002 0.00002 0.00004 -0.00005 -0.00004 -0.00008 -0.00008 0.00003 0.00002 0.00001 0.00000 -0.00019 -0.00007 0.00007 -0.00004 -0.00032 0.00008 0.00006 -0.00002 0.00006 0.00013 -0.00001 0.00000 -0.00011 0.00001 -0.00001 0.00003 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 -0.00003 -0.00001 -0.00004 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00014 0.00016 -0.00007 -0.00001 -0.00016 -0.00021 0.00000 0.00002 -0.00009 -0.00001 0.00002 0.00004 0.00009 0.00015 0.00001 -0.00010 -0.00010 -0.00005 0.00005 0.00001 0.00007 0.00007 -0.00014 -0.00005 -0.00007 -0.00014 0.00020 -0.00006 0.00005 0.00001 0.00001 0.00004 -0.00005 0.00006 -0.00008 0.00002 -0.00001 -0.00007 0.00008 -0.00003 0.00001 0.00003 0.00004 0.00000 -0.00004 -0.00001 0.00003 -0.00002 -0.00060 -0.00062 -0.00062 0.00019 0.00028 0.00012 0.00021 0.00036 0.00045 0.00086 -0.00012 -0.00149 -0.00157 -0.00042 -0.00050 0.00089 0.00109 -0.00017 0.00003 -0.00015 -0.00027 -0.00025 -0.00036 -0.00047 -0.00046 0.00049 0.00029 0.00069 0.00048 -0.00037 -0.00029 -0.00040 -0.00040 -0.00032 -0.00042 -0.00044 -0.00036 -0.00047 0.00052 0.00060 0.00069 0.00077 0.00052 0.00060 0.00000 0.00011 -0.00011 0.00001 -0.00004 -0.00008 0.00006 0.00002 0.00010 0.00005 -0.00001 -0.00006 -0.00002 -0.00004 0.00002 0.00001 -0.00007 -0.00007 -0.00001 -0.00001 0.00003 0.00003 0.00004 0.00005 0.00035 -0.00004 0.00007 -0.00003 -0.00045 0.00018 0.00013 0.00012 0.00020 0.00011 -0.00010 0.00006 -0.00022 0.00007 0.00000 0.00009 0.00001 -0.00001 -0.00004 0.00005 -0.00002 0.00003 -0.00008 -0.00003 -0.00008 -0.00001 -0.00003 0.00001 -0.00002 -0.00033 0.00046 0.00042 -0.00017 0.00011 -0.00036 -0.00045 0.00003 0.00018 -0.00030 0.00002 0.00004 -0.00002 0.00020 0.00029 0.00012 -0.00018 -0.00030 -0.00016 0.00005 -0.00004 -0.00008 0.00018 -0.00012 0.00002 -0.00019 -0.00028 0.00047 -0.00010 0.00005 0.00004 0.00006 0.00003 -0.00009 0.00010 -0.00016 0.00006 -0.00003 -0.00009 0.00012 -0.00003 -0.00002 0.00005 0.00009 -0.00004 -0.00005 -0.00004 0.00005 -0.00001 0.00007 -0.00015 -0.00005 -0.00036 -0.00006 -0.00021 0.00009 0.00023 0.00053 0.00038 -0.00095 -0.00206 -0.00214 -0.00063 -0.00071 0.00129 0.00079 -0.00013 -0.00063 -0.00073 -0.00095 -0.00090 -0.00091 -0.00112 -0.00108 0.00081 0.00133 0.00098 0.00151 -0.00083 -0.00074 -0.00068 -0.00092 -0.00084 -0.00078 -0.00099 -0.00091 -0.00085 0.00122 0.00130 0.00158 0.00167 0.00115 0.00123 0.00023 0.00041 -0.00010 0.00009 -0.00028 -0.00035 0.00004 -0.00002 0.00014 0.00011 -0.00004 -0.00007 -0.00002 -0.00001 0.00005 0.00005 -0.00012 -0.00011 -0.00010 -0.00009 0.00006 0.00005 0.00005 0.00005 4.13966 3.10262 3.07607 3.57370 2.56093 2.35430 2.37267 2.74916 2.78271 2.78726 2.59832 1.93015 2.90660 2.87868 2.09235 2.08188 2.08347 2.09320 2.65241 2.65671 2.67445 2.07322 2.67133 2.06803 2.67430 2.06872 2.67445 2.06892 2.06994 1.66368 2.09257 1.76607 2.08062 1.95108 1.88204 1.81858 2.05618 2.03562 2.18842 2.15038 2.09255 2.00151 1.94207 1.92296 1.94204 1.89720 1.87256 1.88510 1.90226 1.89527 1.92412 1.92436 1.92212 1.89559 2.10985 2.18724 1.98588 2.11314 2.18150 1.98820 2.07228 2.03131 2.17953 2.03719 2.12274 2.12293 2.04358 2.10813 2.13147 2.10345 2.07933 2.10034 2.09742 2.08471 2.10105 2.10492 2.08969 2.08853 -0.23779 2.00037 -2.21840 0.80326 -2.32729 -0.94942 2.20322 3.01425 -0.11630 -1.58162 1.48181 -0.02288 3.13931 -3.07875 0.08344 0.23991 -2.92851 -2.98650 0.12827 -0.81412 -2.91093 1.29750 2.63887 0.54205 -1.53270 -2.90023 0.26940 -0.05529 3.11435 0.95449 3.03327 -1.15835 -1.15108 0.92770 3.01927 3.04175 -1.16266 0.92891 2.53422 -0.62903 -1.62831 1.49162 0.40612 -2.75713 3.12885 -0.03995 -0.02480 3.08959 -3.12749 0.01269 0.02590 -3.11710 0.00814 3.13774 -3.10625 0.02335 -0.01021 3.13374 3.13281 -0.00642 0.00570 3.13725 -3.12376 0.00779 -0.00461 -3.13617 3.13460 0.00304 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000134 0.000026 0.005859 0.001593 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.858493e-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 1 1 2 3 4 7 7 8 8 8 9 9 9 9 10 10 13 13 14 14 15 15 16 16 17 17 18 2 5 6 13 7 11 12 11 12 10 12 23 10 11 19 20 21 22 14 15 16 24 17 25 18 26 18 27 28 2.1904 1.6419 1.6277 1.8911 1.3554 1.2457 1.2555 1.4547 1.4724 1.4749 1.375 1.0214 1.5382 1.5233 1.1072 1.1016 1.1025 1.1077 1.4036 1.4058 1.4153 1.0971 1.4136 1.0944 1.4152 1.0947 1.4153 1.0948 1.0954 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 2 2 2 5 5 6 1 2 2 11 10 10 12 10 10 10 11 11 19 8 8 8 9 9 21 3 3 7 4 4 7 1 1 14 13 13 16 13 13 17 14 14 18 15 15 18 16 16 17 1 1 1 1 1 1 2 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 5 6 13 6 13 13 7 11 12 12 12 23 23 11 19 20 19 20 20 9 21 22 21 22 22 7 9 9 7 8 8 14 15 15 16 24 24 17 25 25 18 26 26 18 27 27 17 28 28 95.3406 119.8693 101.1643 119.2205 111.7822 107.8536 104.2226 117.8089 116.6222 125.4047 123.2061 119.8921 114.6793 111.261 110.1609 111.2637 108.7117 107.3066 108.0172 108.9887 108.5937 110.2484 110.2473 110.1363 108.6078 120.8965 125.336 113.7558 121.0797 124.988 113.9133 118.73 116.3841 124.8827 116.7167 121.633 121.6312 117.0904 120.7921 122.1174 120.5211 119.138 120.3373 120.1681 119.4474 120.3844 120.6052 119.7278 119.6645 -DE/DX = 0.0|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 5 6 13 2 2 5 5 6 6 1 1 2 2 12 12 2 2 11 11 12 12 12 23 23 23 10 10 23 23 11 11 11 19 19 19 20 20 20 10 10 19 19 20 20 1 1 15 15 1 1 14 14 13 13 24 24 13 13 25 25 14 14 26 26 15 15 27 1 1 1 1 1 1 1 1 1 2 2 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 2 2 2 13 13 13 13 13 13 7 7 11 11 11 11 12 12 12 12 10 10 10 10 10 10 12 12 12 12 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 7 7 7 14 15 14 15 14 15 11 12 3 9 3 9 4 8 4 8 9 21 22 9 21 22 4 7 4 7 8 21 22 8 21 22 8 21 22 3 7 3 7 3 7 16 24 16 24 17 25 17 25 18 26 18 26 18 27 18 27 17 28 17 28 16 28 16 -13.6284 114.6218 -127.1025 46.0441 -133.3405 -54.3858 126.2295 172.6909 -6.6937 -90.6419 84.9557 -1.1928 179.9918 -176.3632 4.8213 13.6719 -167.8362 -171.1063 7.3856 -46.6035 -166.7298 74.3929 151.2479 31.1216 -87.7557 -166.2174 15.3592 -3.2241 178.3524 54.7356 173.8361 -66.3293 -65.8991 53.2014 173.036 174.3361 -66.5634 53.2713 145.1304 -36.1156 -93.3857 85.3683 23.2032 -158.0427 179.2566 -2.3124 -1.4154 177.0156 -179.1759 0.7469 1.4819 -178.5952 0.4587 179.773 -177.9723 1.342 -0.584 179.551 179.4943 -0.3708 0.3332 179.7576 -178.9728 0.4515 -0.2678 -179.6924 179.596 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 260.18239999999986 AuxInfo=1/0/N:18,16,17,14,15,9,10,13,11,12,8,7,3,4,5,6,2,1/E:(2,3)(4,5)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,10.3,13.1,14.1,15.1,16.1/rA:28SOO1O1O1O1NNCCC3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;;;s1;s1;s2;;;s8s9;s3s7s9;s4s7s8;s1;s13;s13;s14;s15;s16s17;s9;s9;s10;s10;s8;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.769307 0.000000 3.818387 2.677807 0.000000 3.477995 2.652159 4.571911 0.000000 1.436633 2.586203 4.397601 3.248641 0.000000 1.433601 2.570795 3.723858 4.797279 2.489783 0.000000 2.593708 1.382455 2.319752 2.351532 2.734883 3.384037 0.000000 4.610017 3.601774 4.091791 2.299585 4.122153 5.618470 2.393318 0.000000 4.910498 3.708475 2.413009 4.096971 4.835481 5.335782 2.475435 2.462846 0.000000 5.070359 4.123837 3.676554 3.626082 4.583579 5.776691 2.744334 1.482510 1.530771 0.000000 3.632873 2.374941 1.200643 3.627218 3.893895 3.954000 1.449125 2.895458 1.516378 2.558201 0.000000 3.394535 2.351920 3.627785 1.213821 3.134161 4.517320 1.457287 1.399661 2.908239 2.500953 2.560673 0.000000 1.714321 2.590533 5.081086 3.732729 2.627695 2.601506 3.736445 5.521832 6.197663 6.306429 4.909971 4.155362 0.000000 2.701076 3.067872 5.742266 3.127539 3.145249 3.881820 4.002302 5.267664 6.436227 6.327599 5.337034 3.924843 1.399587 0.000000 2.699705 3.637131 5.838736 5.090677 3.766945 2.933075 4.909554 6.862010 7.303479 7.568181 5.908497 5.489369 1.401683 2.429222 0.000000 3.999108 4.321670 6.965064 4.199677 4.486491 5.020174 5.317254 6.454514 7.712225 7.608353 6.614822 5.143192 2.420668 1.398938 2.800526 0.000000 3.996264 4.740942 7.042795 5.809202 4.939840 4.326988 6.027498 7.807633 8.446958 8.664734 7.081652 6.414903 2.421136 2.802650 1.395520 2.427382 0.000000 4.505816 5.018165 7.536226 5.438722 5.229191 5.196787 6.196103 7.629713 8.625120 8.680349 7.385837 6.267542 2.791517 2.421373 2.420277 1.397693 1.401328 0.000000 5.623783 4.180347 2.838235 4.401384 5.687144 6.082525 3.091662 2.829046 1.114815 2.189562 2.135356 3.330560 6.730114 6.856805 7.810047 8.036319 8.861240 8.960407 0.000000 5.501666 4.479038 2.637113 5.135142 5.408303 5.692877 3.318309 3.428438 1.112950 2.181713 2.147117 3.928208 6.934163 7.319400 7.961919 8.630913 9.179473 9.475522 1.770281 0.000000 6.175287 5.180839 4.557479 4.415892 5.640047 6.886035 3.813621 2.120563 2.183912 1.113477 3.505758 3.397713 7.367019 7.297172 8.646696 8.532763 9.709246 9.656784 2.462777 2.583513 0.000000 4.895258 4.327270 3.945886 4.007126 4.190782 5.520900 2.991262 2.147208 2.183354 1.117443 2.925305 2.926863 6.283228 6.422969 7.527698 7.762894 8.696149 8.796872 3.105947 2.465208 1.798499 0.000000 5.300220 4.420984 5.110731 2.550570 4.652787 6.417552 3.316366 1.019388 3.373674 2.159448 3.914839 2.080970 6.060997 5.610851 7.441260 6.701516 8.292026 7.968015 3.632679 4.273643 2.397157 2.688243 0.000000 2.865502 2.922760 5.538370 2.152834 2.924135 4.238040 3.507981 4.354922 5.822840 5.526557 4.920959 3.091326 2.176349 1.101768 3.430250 2.168271 3.904305 3.418613 6.231801 6.764770 6.433630 5.662349 4.594430 0.000000 2.854349 3.915302 5.713757 5.779262 4.018619 2.523550 5.167461 7.310394 7.425733 7.827051 5.971458 5.984159 2.170286 3.422814 1.096563 3.897055 2.163158 3.415069 7.985999 7.952817 8.930132 7.713705 7.981551 4.335950 0.000000 4.858994 5.000434 7.635944 4.316230 5.165241 5.990775 5.839477 6.614394 8.127053 7.894269 7.168479 5.406194 3.407326 2.158080 3.890102 1.089591 3.416035 2.162634 8.375351 9.109967 8.731250 8.115983 6.711512 2.486795 4.986613 0.000000 4.857440 5.638437 7.765415 6.877014 5.856869 4.939827 6.961722 8.837617 9.339162 9.640495 7.925213 7.442686 3.409367 3.891687 2.157866 3.413571 1.089046 2.163276 9.746445 10.021684 10.698276 9.655861 9.353141 4.993313 2.489113 4.315050 0.000000 5.596953 6.053715 8.552943 6.320267 6.290360 6.257062 7.224194 8.561679 9.628711 9.669972 8.408379 7.220663 3.882662 3.410157 3.407718 2.160272 2.161733 1.091147 9.911004 10.504291 10.618258 9.820886 8.843173 4.318167 4.314016 2.491953 2.489155 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8.399379 8.254819 9.466237 9.399839 2.481665 2.580376 0.000000 4.335300 4.246970 3.786800 4.023110 2.975342 5.284132 3.099055 2.129107 2.183162 1.107675 2.832273 2.929011 5.752445 5.875155 6.935176 7.203900 8.080936 8.193860 3.098886 2.497318 1.794953 0.000000 5.130913 4.411635 5.137845 2.523987 4.002479 6.579136 3.304929 1.021358 3.366059 2.172552 3.898792 2.026482 5.839035 5.305711 7.217317 6.392686 8.031504 7.673164 3.549230 4.275354 2.397111 2.719549 0.000000 2.977895 2.958143 5.510841 2.094021 3.200810 4.498373 3.417668 4.109085 5.670513 5.216645 4.827095 2.951889 2.188378 1.097087 3.478391 2.198902 3.951040 3.460584 6.107261 6.575136 6.116226 5.194647 4.306710 0.000000 2.906055 4.611233 6.266462 6.021826 4.176229 2.510625 5.625988 7.223355 7.650325 7.612419 6.386975 6.178419 2.179275 3.469877 1.094367 3.940119 2.200237 3.456971 8.431201 8.082554 8.674118 7.106883 7.764883 4.363946 0.000000 5.015623 5.247222 7.922016 4.272007 5.440456 6.233681 5.896230 6.432427 8.174875 7.644957 7.319343 5.359741 3.396597 2.170297 3.940859 1.094727 3.450657 2.183193 8.543466 9.096677 8.463445 7.600657 6.398817 2.523865 5.034721 0.000000 4.985679 6.333616 8.472542 7.083424 6.078548 5.007897 7.404391 8.762200 9.661303 9.451599 8.437091 7.633172 3.403075 3.949334 2.172282 3.451104 1.094822 2.183818 10.338715 10.247789 10.470176 9.026416 9.099074 5.045793 2.533863 4.355960 0.000000 5.751427 6.565503 9.126744 6.405872 6.546595 6.420034 7.496647 8.435715 9.860153 9.450985 8.794673 7.305352 3.860643 3.446403 3.441428 2.177187 2.176547 1.095380 10.371516 10.650239 10.369744 9.211292 8.538710 4.364048 4.363312 2.511354 2.511168 0.000000 0.7821422 0.2489274 0.2107555 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= 201 201 201 201 201 MxSgAt= 28 MxSgA2= 28. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F 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= 8778 NPrTT= 44958 LenC2= 7739 LenP2D= 24909. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 1.08D-03 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 201 201 201 201 201 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1268.64975317106 -1268.15220309955 0.497550071510 -1269.06732087052 -0.915117770976 -1269.11304640182 -0.045725531298 -1269.31239162297 -0.199345221144 -1269.33313475381 -0.020743130842 -1269.33841112880 -0.005276374996 -1269.33892751087 -0.000516382063 -1269.33901139146 -0.000083880595 -1269.33901372282 -0.000002331358 -1269.33897931302 0.000034409801 -1269.33897880834 0.000000504677 -1269.33897968194 -0.000000873597 -1269.33897981908 -0.000000137143 -1269.33897984722 -0.000000028142 -1269.33897985032 -0.000000003098 -1269.33897985066 -0.000000000341 -1269.33897985066 0.000000000000 -1269.33897985065 0.000000000010 -1269.33897985 19 1.266449024706e+03 -6.063564043087e+03 1.988381468684e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953170. IVT= 150894 IEndB= 150894 NGot= 939524096 MDV= 703135487 LenX= 703135487 LenY= 703091782 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.76548593e-01 -1.57977198e+00 5.84807190e-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 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.046757926 -0.032421096 0.100226073 -0.007742462 0.003632552 0.043652538 0.014868048 0.067594305 0.011792566 0.048214511 -0.033126536 0.011894361 -0.080522610 -0.131336275 -0.123770467 0.017686661 0.192464599 -0.054009539 -0.028137784 -0.010930676 0.015571907 -0.000632605 0.018227369 -0.006394356 -0.014657097 0.001548192 0.005973626 -0.002411881 -0.007246124 -0.004680299 -0.013976996 -0.057308333 -0.019721288 -0.057526349 0.013061975 -0.012725746 0.056510230 -0.020384119 0.027313145 -0.016241141 -0.015086172 -0.001610710 -0.003892843 0.017890589 -0.007689157 -0.001416333 -0.006331415 0.001808393 0.006876462 0.002052176 0.000929651 0.011166315 -0.001799531 0.004323501 0.002786852 -0.001432824 -0.003477320 0.005806325 -0.002374716 0.001207603 0.005632295 0.002728284 -0.000567140 -0.000088334 -0.000115906 0.004489041 0.005056236 -0.001537621 0.002934766 0.002547799 0.003820201 0.000369937 -0.001214074 -0.000452029 0.000047493 -0.000601320 -0.002913537 0.001142775 0.002502420 0.002637444 -0.000352630 0.002649749 -0.000860776 0.001321274 0.192464599 0.037504259 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1269.43788620948 -1269.43791550064 -0.000029291157 -1269.43786168730 0.000053813337 -1269.43791379035 -0.000052103047 -1269.43791767371 -0.000003883359 -1269.43791768686 -0.000000013151 -1269.43791779990 -0.000000113040 -1269.43791780365 -0.000000003754 -1269.43791780396 -0.000000000301 -1269.43791780397 -0.000000000012 -1269.43791780392 0.000000000045 -1269.43791780 11 1.264485930313e+03 -5.965502024634e+03 1.941184544822e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953170. IVT= 150894 IEndB= 150894 NGot= 939524096 MDV= 703135487 LenX= 703135487 LenY= 703091782 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V -88.280705 -18.832107 -18.788037 -18.785708 -18.780591 -18.768075 -14.121142 -14.059251 -10.060276 -10.039400 -9.974961 -9.971692 -9.943991 -9.941582 -9.935772 -9.935017 -9.934792 -9.933545 -7.873759 -5.894516 -5.892133 -5.889013 -1.046459 -0.987043 -0.977955 -0.967360 -0.892120 -0.891328 -0.811363 -0.785340 -0.738568 -0.721760 -0.706161 -0.641020 -0.629121 -0.619427 -0.576909 -0.553998 -0.536801 -0.500747 -0.495065 -0.483582 -0.462248 -0.453769 -0.437297 -0.435070 -0.417332 -0.415010 -0.408497 -0.407944 -0.400445 -0.393785 -0.383635 -0.381599 -0.367980 -0.354621 -0.344474 -0.342106 -0.331149 -0.315661 -0.268023 -0.265969 -0.261868 -0.259719 -0.258635 -0.253167 -0.248793 -0.247647 -0.235001 -0.232012 -0.161705 -0.086733 -0.077502 -0.064478 -0.045846 -0.014759 -0.005846 0.007515 0.030446 0.053012 0.075964 0.079472 0.089873 0.094886 0.104434 0.111761 0.115180 0.125756 0.131419 0.144890 0.149703 0.156846 0.166137 0.168948 0.196965 0.201875 0.203378 0.224822 0.234867 0.244182 0.255146 0.257460 0.264043 0.269334 0.284842 0.296674 0.299708 0.314070 0.314706 0.319326 0.324764 0.335514 0.341136 0.344738 0.348105 0.352456 0.373165 0.377409 0.384658 0.386108 0.393083 0.404397 0.413046 0.429250 0.438007 0.445582 0.455723 0.465659 0.475992 0.503219 0.511736 0.551710 0.556888 0.563755 0.574900 0.590530 0.597628 0.607472 0.617273 0.637342 0.643892 0.648614 0.668523 0.677784 0.698030 0.713551 0.716750 0.746784 0.758815 0.763945 0.781368 0.809450 0.812695 0.828332 0.842489 0.864332 0.869304 0.884289 0.888501 0.896391 0.913405 0.930895 0.948651 0.970463 0.978872 0.983982 0.997149 1.030104 1.054814 1.073941 1.091779 1.110543 1.119088 1.150688 1.183416 1.259085 1.273484 1.334910 1.347673 1.399642 1.422883 1.449583 1.493286 1.642083 1.683048 1.721632 5.048355 5.107479 5.182510 7.348233 22.253677 22.320729 22.397958 22.508313 22.513090 22.529925 22.603655 22.607347 22.651694 22.753292 31.396992 31.441780 41.372977 41.413313 41.484819 41.513790 41.540107 191.581124 121.097609 29.118495 29.119368 29.118616 29.116638 29.116998 22.045464 22.045658 15.958870 15.957017 15.958932 15.953813 15.955211 15.954784 15.956062 15.956205 15.954045 15.955865 18.404175 17.465449 17.471344 17.477380 2.339385 2.583178 2.642665 2.732725 2.150921 2.790376 1.546713 2.252480 1.702652 1.831656 1.630124 2.303885 1.854686 1.856776 1.492449 1.784665 1.677537 1.643262 1.326680 1.264001 1.731197 1.757287 1.773830 1.568709 1.579093 1.654311 1.885583 1.608810 1.897650 1.696753 2.001041 1.796864 1.824934 1.170832 1.510522 1.587320 1.421914 2.173138 2.049484 2.151909 2.137250 2.101890 2.271671 1.325298 2.173526 2.103359 2.399132 2.324851 2.964800 2.204062 2.228687 1.414171 2.559370 2.377227 2.810675 2.732405 1.930929 2.173039 1.795711 1.464186 2.264811 2.140973 1.544385 1.561969 1.193997 1.218895 1.333238 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57.395196 57.383067 80.073146 80.074046 105.857337 105.855069 105.843266 105.844296 105.843387 495.325666 1.264485930313D+03 PT3800.300S Mon Dec 4 22:25:59 2017 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 O O N N C C C C C C C C C C H H H H H H H H H H 1.124212 -0.336102 -0.132319 -0.222677 -0.521763 -0.509054 -0.133344 -0.368976 -0.475357 -0.387230 0.213640 0.277307 -0.083646 -0.183002 -0.285364 -0.225315 -0.199320 -0.212209 0.258530 0.256130 0.229950 0.243701 0.335336 0.318535 0.283148 0.247147 0.246224 0.241817 0.00000 -18.76807 -14.12114 -14.05925 -10.06028 -10.03940 -9.97496 -9.97169 -9.94399 -9.94158 -9.93577 -9.93502 -9.93479 -9.93354 -7.87376 -5.89452 -5.89213 -5.88901 -1.04646 -0.98704 -0.97796 -0.96736 -0.89212 -0.89133 -0.81136 -0.78534 -0.73857 -0.72176 -0.70616 -0.64102 -0.62912 -0.61943 -0.57691 -0.55400 -0.53680 -0.50075 -0.49507 -0.48358 -0.46225 -0.45377 -0.43730 -0.43507 -0.41733 -0.41501 -0.40850 -0.40794 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.22723 0.97924 1.00411 1.16169 0.61378 1.79665 1.79479 1.79831 0.20958 0.20870 0.20989 0.69083 0.68036 0.70284 0.46549 0.28181 0.52036 1.13290 0.85870 0.99710 0.96962 0.94550 1.29813 0.99584 0.23458 0.42385 0.37360 1.13258 0.85908 0.98534 0.84739 1.29713 1.05491 1.00922 0.41710 0.20072 0.35024 1.13250 0.85919 0.97155 0.85983 1.09035 1.20802 1.08822 0.30438 0.37335 0.37325 1.13287 0.85892 0.97997 1.01998 1.07643 1.08270 1.08927 0.42394 0.42959 0.43547 1.13290 0.85885 0.98734 1.01505 1.20820 0.90887 1.12746 0.47731 0.32836 0.45179 1.15944 0.83076 0.85310 0.70095 0.90734 0.96469 1.11592 0.08639 0.11648 0.37475 1.15912 0.83124 0.82433 0.69700 1.03201 0.98551 1.10569 0.19734 0.18164 0.32939 1.17422 0.81422 0.72794 0.64418 0.88578 0.89328 0.92196 0.14513 0.06015 0.19624 1.17430 0.81433 0.73222 0.64279 0.88786 0.85676 0.89547 0.15528 0.09426 0.13877 1.17461 0.81407 0.80142 0.24007 0.86279 0.86096 0.73479 0.09127 0.04831 0.14138 1.17449 0.81438 0.79922 0.11566 0.85189 0.83145 0.80459 0.07002 0.13450 0.11933 1.17449 0.81390 0.75523 0.60131 0.79773 0.89320 0.86860 -0.05075 0.02042 0.18351 1.17440 0.81398 0.76057 0.56147 0.97444 0.86092 0.77489 0.13686 0.02145 0.14399 1.17440 0.81407 0.75727 0.54459 0.89352 0.91962 0.79748 -0.06213 0.19392 0.21638 1.17443 0.81414 0.75877 0.52893 0.90319 0.89994 0.79702 -0.04965 0.17870 0.22227 1.17442 0.81416 0.75833 0.52335 0.92879 0.88104 0.79139 0.10520 0.04445 0.18298 1.17445 0.81416 0.76057 0.52425 0.93955 0.87661 0.77820 0.10294 0.05836 0.18127 0.50467 0.23593 0.50543 0.23889 0.51356 0.24966 0.50879 0.22505 0.48905 0.16860 0.49698 0.16472 0.50576 0.19942 0.51346 0.24110 0.51354 0.24223 0.51424 0.24739 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 O O N N C C C C C C C C C C H H H H H H H H H H 0.913232 -0.229823 -0.153708 -0.260646 -0.529134 -0.496128 -0.109824 -0.343281 -0.463088 -0.392034 0.230347 0.284462 -0.057625 -0.222961 -0.249116 -0.227750 -0.204117 -0.210350 0.259402 0.255678 0.236784 0.266162 0.342348 0.338308 0.294813 0.245441 0.244238 0.238372 0.00000 -4.56923649e-01 -2.09233602e+00 -1.43049272e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1614 -5.3182 -0.3636 5.4557 -64.3812 -123.2255 -118.7249 8.7734 3.5857 0.7759 37.7293 -21.1150 -16.6144 8.7734 3.5857 0.7759 -7.8539 -179.3707 -5.8508 16.7630 -68.2685 -12.8732 -6.6070 -39.2847 -1.1219 -12.6944 -3972.6681 -1415.6031 -553.6456 163.1428 110.6815 193.9323 147.1612 68.4443 144.2516 -1004.5129 -928.1568 -325.5889 -14.2250 69.6662 21.6415 0 -1269.4379178 5.813E-9 5.235E-5 28.0508329,-15.6984692,-12.3523637,6.5227941,2.6658858,0.5768415 C01 [X(C10H10N2O5S1)] -0.4569236 -2.092336 -0.1430493 @ -0.000106026 -0.000121287 0.000081908 -0.000076742 -0.000013621 -0.000079680 0.000021552 0.000133171 0.000013545 0.000072102 -0.000063636 0.000032226 0.000039046 0.000045230 0.000037578 0.000032478 0.000038176 -0.000034355 0.000177339 0.000121958 0.000101282 0.000052333 0.000014689 0.000017860 0.000000094 -0.000060983 -0.000046749 -0.000028948 0.000049033 0.000012265 -0.000034115 -0.000178463 0.000008699 -0.000131030 0.000006449 -0.000102660 -0.000030919 0.000017680 -0.000031510 0.000056361 0.000004036 -0.000003532 0.000063073 -0.000007458 0.000010561 0.000019977 0.000015263 -0.000018939 -0.000050763 -0.000019269 0.000009786 -0.000014513 -0.000003659 -0.000000063 0.000003283 0.000018306 0.000008416 -0.000007954 0.000027101 -0.000007129 -0.000006432 -0.000010863 -0.000001699 0.000001205 0.000015157 0.000003800 -0.000016189 -0.000031386 0.000013539 -0.000010758 0.000008857 -0.000008169 -0.000015662 -0.000007170 0.000002211 -0.000002839 0.000001008 -0.000009132 0.000000530 -0.000004149 -0.000002129 -0.000006480 0.000005828 -0.000007930 260.18239999999986 AuxInfo=1/0/N:18,16,17,14,15,13,5,6,1;9,10,11,12,8,7,3,4,2/E:(2,3)(4,5)(7,8);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.1,8.1,9.3;3.3,4.3,7.1,8.1,9.1/rA:28S3O1O1O1O1O1NNCCC3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s1;s1;s2;;;s8s9;s3s7s9;s4s7s8;s1;s13;s13;s14;s15;s16s17;s9;s9;s10;s10;s8;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000221480 EM64L-G09RevD.01 4-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C10H10N2O5S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 260.18239999999986 0 1 AuxInfo=1/0/N:18,16,17,14,15,13,5,6,1;9,10,11,12,8,7,3,4,2/E:(2,3)(4,5)(7,8);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.1,8.1,9.3;3.3,4.3,7.1,8.1,9.1/rA:28S3O1O1O1O1O1NNCCC3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s1;s1;s2;;;s8s9;s3s7s9;s4s7s8;s1;s13;s13;s14;s15;s16s17;s9;s9;s10;s10;s8;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7351.inp" -scrdir="/scratch/" chk=000221480-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 000221480 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 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| 0.000233 0.000062 0.031597 0.011858 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.990987e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1490.3936078692 208 484 208 70 70 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 0 260.18239999999986 AuxInfo=1/0/N:18,16,17,14,15,13,5,6,1;9,10,11,12,8,7,3,4,2/E:(2,3)(4,5)(7,8);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.1,8.1,9.3;3.3,4.3,7.1,8.1,9.1/rA:28S3O1O1O1O1O1NNCCC3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s1;s1;s2;;;s8s9;s3s7s9;s4s7s8;s1;s13;s13;s14;s15;s16s17;s9;s9;s10;s10;s8;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.190429 0.000000 3.734968 2.729939 0.000000 3.741769 2.744828 4.727856 0.000000 1.641862 2.857126 3.874269 3.385548 0.000000 1.627748 3.316462 4.039132 5.335787 2.820390 0.000000 2.845002 1.355423 2.351432 2.377601 2.717770 4.047249 0.000000 4.450478 3.602897 4.116824 2.333823 3.421850 5.820036 2.387498 0.000000 4.764044 3.744070 2.463206 4.172259 4.037984 5.599555 2.494401 2.453133 0.000000 4.741618 4.115770 3.650635 3.670412 3.581787 5.814789 2.803112 1.474900 1.538223 0.000000 3.583536 2.406902 1.245746 3.723293 3.331866 4.346090 1.454731 2.877788 1.523295 2.527033 0.000000 3.502774 2.407048 3.719043 1.255496 2.905893 4.978688 1.472437 1.375021 2.929886 2.507450 2.601199 0.000000 1.891137 3.158876 5.418009 3.921294 2.928565 2.848419 4.057029 5.401236 6.302220 6.080739 5.158682 4.276233 0.000000 2.845771 3.376534 5.940558 3.167721 3.425654 4.134234 4.106736 5.059351 6.424537 6.036188 5.437263 3.900240 1.403614 0.000000 2.813490 4.308455 6.358260 5.317101 3.993340 3.033220 5.321189 6.770703 7.512112 7.355985 6.294292 5.664865 1.405845 2.490692 0.000000 4.151725 4.683798 7.310502 4.231012 4.758614 5.243634 5.463630 6.281301 7.796972 7.353072 6.824249 5.149945 2.399849 1.415266 2.846208 0.000000 4.131607 5.387420 7.650060 5.993362 5.177885 4.440532 6.416097 7.710211 8.703966 8.456827 7.516902 6.572370 2.405180 2.854522 1.413649 2.458717 0.000000 4.656079 5.539017 8.060122 5.543800 5.486700 5.365828 6.473026 7.498497 8.825201 8.452655 7.741235 6.355503 2.765264 2.457684 2.451988 1.415222 1.415270 0.000000 5.563080 4.178708 3.002202 4.384497 4.953858 6.464772 2.953125 2.756855 1.107224 2.183137 2.151402 3.247571 6.971106 6.948117 8.224811 8.268634 9.354025 9.370986 0.000000 5.269169 4.503861 2.605163 5.211527 4.528475 5.838861 3.378726 3.419595 1.101636 2.192905 2.128957 3.958482 6.962680 7.245955 8.077180 8.644686 9.343675 9.590413 1.787203 0.000000 5.823172 5.174428 4.553957 4.437227 4.580915 6.882978 3.838835 2.104247 2.180711 1.102518 3.480903 3.377800 7.113021 6.985844 8.399379 8.254818 9.466236 9.399839 2.481665 2.580376 0.000000 4.335301 4.246970 3.786800 4.023110 2.975342 5.284132 3.099054 2.129108 2.183161 1.107676 2.832273 2.929011 5.752445 5.875155 6.935176 7.203900 8.080936 8.193860 3.098886 2.497318 1.794952 0.000000 5.130914 4.411635 5.137846 2.523987 4.002479 6.579136 3.304930 1.021357 3.366060 2.172553 3.898792 2.026482 5.839035 5.305711 7.217317 6.392685 8.031503 7.673163 3.549230 4.275354 2.397111 2.719550 0.000000 2.977896 2.958143 5.510842 2.094022 3.200810 4.498373 3.417669 4.109085 5.670513 5.216645 4.827095 2.951890 2.188378 1.097087 3.478390 2.198902 3.951040 3.460583 6.107261 6.575137 6.116226 5.194648 4.306711 0.000000 2.906055 4.611233 6.266462 6.021826 4.176229 2.510625 5.625988 7.223355 7.650325 7.612419 6.386975 6.178419 2.179276 3.469878 1.094367 3.940119 2.200237 3.456971 8.431201 8.082554 8.674117 7.106883 7.764883 4.363946 0.000000 5.015624 5.247221 7.922016 4.272007 5.440455 6.233682 5.896230 6.432426 8.174875 7.644957 7.319344 5.359741 3.396598 2.170297 3.940859 1.094727 3.450657 2.183193 8.543466 9.096677 8.463445 7.600657 6.398817 2.523865 5.034721 0.000000 4.985679 6.333615 8.472542 7.083424 6.078547 5.007897 7.404390 8.762200 9.661303 9.451599 8.437091 7.633172 3.403075 3.949334 2.172282 3.451104 1.094822 2.183818 10.338715 10.247789 10.470175 9.026416 9.099074 5.045792 2.533863 4.355960 0.000000 5.751427 6.565502 9.126744 6.405871 6.546593 6.420033 7.496646 8.435714 9.860153 9.450985 8.794673 7.305352 3.860643 3.446403 3.441427 2.177187 2.176547 1.095380 10.371515 10.650239 10.369743 9.211292 8.538709 4.364047 4.363312 2.511354 2.511168 0.000000 C10H10N2O5S 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 0 260.18239999999986 AuxInfo=1/0/N:18,16,17,14,15,13,5,6,1;9,10,11,12,8,7,3,4,2/E:(2,3)(4,5)(7,8);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.1,8.1,9.3;3.3,4.3,7.1,8.1,9.1/rA:28S3O1O1O1O1O1NNCCC3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s1;s1;s2;;;s8s9;s3s7s9;s4s7s8;s1;s13;s13;s14;s15;s16s17;s9;s9;s10;s10;s8;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7821421 0.2489274 0.2107555 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= 8778 NPrTT= 44958 LenC2= 7739 LenP2D= 24909. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 1.08D-03 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 200 200 200 200 200 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1268.71571422440 -1268.80510567390 -0.089391449498 -1268.66028232014 0.144823353758 -1266.58549408288 2.074788237257 -1266.58542133375 0.000072749130 -1266.76734592106 -0.181924587308 -1257.19809408506 9.569251836001 -1265.61175541117 -8.413661326116 -1268.93807796979 -3.326322558619 -1265.38351110369 3.554566866103 -1268.92795278794 -3.544441684246 -1268.57755285907 0.350399928868 -1269.17708865382 -0.599535794749 -1269.40305908330 -0.225970429481 -1269.42098682328 -0.017927739982 -1269.43689933022 -0.015912506941 -1269.43743560468 -0.000536274464 -1269.43788816426 -0.000452559577 -1269.43789318718 -0.000005022915 -1269.43789783384 -0.000004646667 -1269.43790019181 -0.000002357972 -1269.43790106190 -0.000000870088 -1269.43790115252 -0.000000090619 -1269.43790118246 -0.000000029940 -1269.43790118351 -0.000000001051 -1269.43790118390 -0.000000000390 -1269.43790118397 -0.000000000067 -1269.43790118 27 1.264486009188e+03 -5.965501663743e+03 1.941184145502e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953510. IVT= 151234 IEndB= 151234 NGot= 939524096 MDV= 703135147 LenX= 703135147 LenY= 703091442 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= 21736 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= 939523604 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240810814. 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= 21736 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= 1.11D-14 1.15D-09 XBig12= 1.03D+03 2.52D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.11D-14 1.15D-09 XBig12= 6.04D+02 4.23D+00. 84 vectors produced by pass 2 Test12= 1.11D-14 1.15D-09 XBig12= 2.58D+00 2.75D-01. 84 vectors produced by pass 3 Test12= 1.11D-14 1.15D-09 XBig12= 2.14D-03 4.89D-03. 75 vectors produced by pass 4 Test12= 1.11D-14 1.15D-09 XBig12= 6.16D-07 6.41D-05. 16 vectors produced by pass 5 Test12= 1.11D-14 1.15D-09 XBig12= 5.17D-11 6.23D-07. 3 vectors produced by pass 6 Test12= 1.11D-14 1.15D-09 XBig12= 9.30D-15 1.51D-08. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 430 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 180.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 274.080 -3.067 169.387 1.034 -4.951 98.192 545.375 -83.222 464.209 49.309 -47.136 283.197 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1831.200S Mon Dec 4 22:33:48 2017 -88.28071 -18.83212 -18.78802 -18.78571 -18.78059 -18.76808 -14.12114 -14.05925 -10.06028 -10.03940 -9.97496 -9.97169 -9.94399 -9.94159 -9.93577 -9.93502 -9.93480 -9.93355 -7.87376 -5.89452 -5.89214 -5.88902 -1.04646 -0.98705 -0.97796 -0.96736 -0.89212 -0.89133 -0.81136 -0.78534 -0.73857 -0.72176 -0.70617 -0.64102 -0.62912 -0.61943 -0.57691 -0.55400 -0.53680 -0.50075 -0.49506 -0.48358 -0.46225 -0.45377 -0.43730 -0.43507 -0.41734 -0.41502 -0.40850 -0.40795 -0.40045 -0.39379 -0.38364 -0.38160 -0.36798 -0.35463 -0.34448 -0.34211 -0.33115 -0.31566 -0.26803 -0.26597 -0.26187 -0.25972 -0.25864 -0.25317 -0.24880 -0.24765 -0.23501 -0.23201 -0.16171 -0.08673 -0.07751 -0.06448 -0.04585 -0.01477 -0.00587 0.00752 0.03045 0.05301 0.07596 0.07946 0.08987 0.09488 0.10444 0.11175 0.11517 0.12575 0.13141 0.14489 0.14970 0.15683 0.16612 0.16894 0.19694 0.20186 0.20335 0.22481 0.23485 0.24417 0.25510 0.25737 0.26400 0.26931 0.28488 0.29665 0.29968 0.31406 0.31471 0.31930 0.32472 0.33550 0.34112 0.34474 0.34806 0.35244 0.37316 0.37741 0.38465 0.38611 0.39307 0.40444 0.41304 0.42925 0.43799 0.44557 0.45572 0.46565 0.47599 0.50323 0.51174 0.55171 0.55689 0.56375 0.57492 0.59053 0.59763 0.60746 0.61727 0.63734 0.64389 0.64860 0.66854 0.67779 0.69802 0.71356 0.71675 0.74678 0.75879 0.76395 0.78137 0.80944 0.81269 0.82835 0.84249 0.86430 0.86929 0.88431 0.88850 0.89638 0.91340 0.93089 0.94866 0.97044 0.97887 0.98400 0.99715 1.03010 1.05480 1.07394 1.09176 1.11054 1.11909 1.15068 1.18341 1.25907 1.27348 1.33490 1.34764 1.39964 1.42286 1.44958 1.49329 1.64207 1.68305 1.72162 5.04835 5.10744 5.18252 7.34824 22.25367 22.32073 22.39796 22.50831 22.51309 22.52992 22.60366 22.60734 22.65169 22.75329 31.39699 31.44178 41.37298 41.41331 41.48481 41.51379 41.54010 191.58112 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 O O N N C C C C C C C C C C H H H H H H H H H H 0.913306 -0.229817 -0.153647 -0.260597 -0.529178 -0.496117 -0.109696 -0.343183 -0.463013 -0.392124 0.230130 0.284315 -0.057491 -0.223068 -0.249195 -0.227808 -0.204063 -0.210348 0.259397 0.255678 0.236799 0.266183 0.342343 0.338290 0.294854 0.245453 0.244230 0.238369 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 18 S O O O O O N N C C C C C C C C C C 0.913306 -0.229817 -0.153647 -0.260597 -0.529178 -0.496117 -0.109696 -0.000840 0.052061 0.110858 0.230130 0.284315 -0.057491 0.115222 0.045658 0.017646 0.040167 0.028021 0.00000 -3.61095296e-01 1.94154008e+00 8.40982006e-01 2.74080332e+02 -3.06715497e+00 1.69387488e+02 1.03441083e+00 -4.95110266e+00 9.81918411e+01 -3.4671 -0.0011 -0.0008 0.0005 3.1814 7.1621 29.7457 42.6016 54.3518 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 29.6823 42.6001 54.3014 65.9481 79.1297 99.9663 128.1949 141.1182 144.8824 184.5378 234.3443 242.1585 276.6405 305.2650 345.2419 363.3043 393.7041 405.2034 421.1264 427.8540 439.3805 466.0614 493.0650 555.4028 572.8757 586.3495 599.9698 649.2828 662.9972 684.4962 700.2945 706.6912 759.6083 792.5994 852.7029 900.4965 918.7965 932.0294 944.8435 968.4508 991.1866 997.9200 1004.0420 1007.8806 1041.8149 1052.8686 1074.4251 1084.6033 1125.7841 1155.5932 1174.0176 1192.3724 1213.3492 1248.1585 1300.9613 1319.3740 1325.8785 1375.9442 1381.6085 1419.1999 1436.6866 1439.3403 1456.3152 1486.0359 1569.3525 1596.9260 1648.7232 1679.8192 2993.9055 3007.1481 3081.2883 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