Gaussian 09 GINC-KIMIK2023 CBGUSER 000257977 EM64L-G09RevD.01 22-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 292.2257999999998 0 1 AuxInfo=1/0/N:21,10,16,17,13,14,18,19,11,12,15,9,20,8,6,7,4,5,2,3,1/E:(3,4)(5,6)(7,8)(9,10)(17,18)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1,20.1/rA:35SO1O1O1O1NNC3C3CC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:s1;s1;;;s1;s4s5;s1;s6;s6;s8;s8;s9;s9;;s11s15;s12s15;s13;s14;s7s18s19;s15;s10;s10;s10;s11;s12;s13;s14;s16;s17;s18;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5345.inp" -scrdir="/scratch/" chk=000257977.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 000257977 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 32 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 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 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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 R30 R31 R32 R33 R34 R35 R36 1 1 1 1 4 5 6 6 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 15 16 17 18 18 19 19 21 21 21 2 3 6 8 7 7 9 10 20 11 12 13 14 22 23 24 16 25 17 26 18 27 19 28 16 17 21 29 30 20 31 20 32 33 34 35 1.442 1.4463 1.7568 1.7131 1.2234 1.2231 1.4021 1.4856 1.4611 1.4014 1.4019 1.4224 1.4208 1.1046 1.1029 1.1106 1.3935 1.0964 1.3926 1.0965 1.3851 1.0876 1.3841 1.098 1.4065 1.4076 1.4898 1.0891 1.0896 1.4082 1.0967 1.4094 1.097 1.1015 1.0988 1.1017 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 2 2 2 3 3 6 1 1 9 4 4 5 1 1 11 6 6 13 6 6 6 22 22 23 8 8 16 8 8 17 9 9 18 9 9 19 16 16 17 11 11 15 12 12 15 13 13 20 14 14 20 7 7 18 15 15 15 33 33 34 1 1 1 1 1 1 6 6 6 7 7 7 8 8 8 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 19 19 19 20 20 20 21 21 21 21 21 21 3 6 8 6 8 8 9 10 10 5 20 20 11 12 12 13 14 14 22 23 24 23 24 24 16 25 25 17 26 26 18 27 27 19 28 28 17 21 21 15 29 29 15 30 30 20 31 31 20 32 32 18 19 19 33 34 35 34 35 35 120.5275 107.4165 110.2255 104.1834 110.1533 102.6034 125.0286 116.356 118.5888 124.1374 117.913 117.9487 119.8526 120.5529 119.5876 120.9198 120.1485 118.9206 111.2104 111.4526 110.5876 108.7561 106.5741 108.0832 120.3875 120.0011 119.6087 120.3216 120.1226 119.5546 120.385 120.5858 119.0255 120.3671 120.9277 118.5732 119.4231 120.7442 119.8322 120.1029 119.8579 120.0387 120.1714 119.9214 119.9071 120.0442 120.7565 119.1983 120.1201 120.6781 119.2002 119.9125 119.9684 120.1168 111.5225 113.2624 111.2994 106.8544 106.6971 106.8303 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 2 2 3 3 8 8 2 2 3 3 6 6 1 1 10 10 1 1 1 9 9 9 4 4 5 5 1 1 12 12 1 1 11 11 6 6 14 14 6 6 13 13 8 8 25 25 8 8 26 26 9 9 27 27 9 9 28 28 17 17 21 21 16 16 21 21 16 16 16 17 17 17 13 13 31 31 14 14 32 32 1 1 1 1 1 1 1 1 1 1 1 1 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 20 20 20 20 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 16 16 16 16 17 17 17 17 21 21 21 21 21 21 20 20 20 20 20 20 20 20 9 10 9 10 9 10 11 12 11 12 11 12 13 14 13 14 22 23 24 22 23 24 18 19 18 19 16 25 16 25 17 26 17 26 18 27 18 27 19 28 19 28 15 29 15 29 15 30 15 30 20 31 20 31 20 32 20 32 11 29 11 29 12 30 12 30 33 34 35 33 34 35 7 19 7 19 7 18 7 18 -44.2376 137.6731 -173.1681 8.7425 71.9564 -106.133 -155.6696 23.37 -20.2838 158.7558 90.1734 -90.7869 -160.1179 18.6613 17.9323 -163.2885 -135.0205 103.4405 -16.8152 46.7613 -74.7777 164.9666 -0.8565 178.5933 178.8135 -1.7367 179.8727 0.4694 0.8238 -178.5796 -179.891 -0.2801 -0.8488 178.762 176.8856 -2.4004 -1.9083 178.8057 -176.9211 7.3149 1.8823 -173.8817 -0.2533 -179.9814 179.1523 -0.5757 0.3041 -179.8185 -179.309 0.5685 0.203 -179.421 179.5001 -0.124 -0.1531 -179.6935 175.7094 -3.831 -0.2943 179.4333 179.9492 -0.3233 0.269 -179.6085 -179.9722 0.1503 -123.3591 -2.7762 117.6127 56.8853 177.4682 -62.1429 -178.9918 1.5592 0.6381 -178.8108 178.9653 -1.586 -1.4875 177.9611 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 186 210 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 35 35 35 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= 12561 NPrTT= 64028 LenC2= 10904 LenP2D= 34490. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 4.17D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00167 0.00442 0.00557 0.00854 0.00890 0.01059 0.01282 0.01563 0.01652 0.01808 0.01914 0.02010 0.02013 0.02036 0.02068 0.02074 0.02080 0.02113 0.02120 0.02130 0.02138 0.02152 0.02166 0.02271 0.02540 0.06856 0.07189 0.07323 0.07706 0.09861 0.09894 0.10432 0.13721 0.14905 0.15354 0.15708 0.15858 0.15982 0.15998 0.16000 0.16002 0.16004 0.16009 0.16035 0.16054 0.16086 0.16421 0.16939 0.18296 0.20476 0.21582 0.22007 0.22045 0.22525 0.23105 0.23325 0.24349 0.24837 0.25006 0.25029 0.25066 0.26162 0.26389 0.29088 0.32037 0.32951 0.33168 0.33462 0.33497 0.33533 0.33811 0.33947 0.34034 0.34072 0.34074 0.34113 0.34522 0.34770 0.34889 0.34991 0.35722 0.39353 0.40041 0.41179 0.41832 0.43009 0.43275 0.44881 0.44893 0.45518 0.46004 0.46326 0.47709 0.48148 0.50845 0.62023 0.85316 0.93951 0.98633 RFO step: Lambda=-1.42638800D-07. 1 2 0.00090051 0.00000093 0.00000050 0.00000038 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 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 3.06213 3.07069 3.74626 3.55981 2.44814 2.44716 2.66156 2.78006 2.78091 2.65384 2.65675 2.70548 2.70864 2.08783 2.09909 2.08394 2.66995 2.06885 2.66533 2.06723 2.65178 2.06548 2.64606 2.06649 2.68350 2.68685 2.86616 2.07028 2.07099 2.66924 2.06628 2.67688 2.06583 2.08949 2.08363 2.08968 2.12747 1.87164 1.89537 1.80497 1.89281 1.85255 2.02243 1.91771 2.11655 2.15994 2.06207 2.06117 2.05573 2.06951 2.15789 2.11451 2.09288 2.07387 1.88465 1.99462 1.88902 1.90655 1.88565 1.90052 2.05162 2.10782 2.12320 2.05092 2.10993 2.12206 2.10547 2.09978 2.07788 2.10278 2.07895 2.10113 2.07207 2.11110 2.09997 2.11618 2.08026 2.08671 2.11756 2.07893 2.08668 2.08251 2.11993 2.08067 2.08533 2.11643 2.08114 2.08215 2.08501 2.11601 1.93905 1.95040 1.93876 1.88274 1.86736 1.88215 -1.08351 2.72000 2.93081 0.45113 0.94002 -1.53966 -2.73749 0.39330 -0.39139 2.73940 1.53828 -1.61411 -2.34832 0.86085 0.05062 -3.02340 -2.68921 1.46875 -0.65196 1.15601 -0.96922 -3.08993 -0.01458 3.11996 3.12209 -0.02654 -3.14033 0.03608 0.01266 -3.09412 3.13866 -0.02806 -0.01441 3.10205 -3.08095 0.04940 -0.00622 3.12414 3.10016 -0.01436 0.02457 -3.08994 0.00069 -3.13304 3.10713 -0.02660 0.00288 3.13976 -3.11340 0.02348 -0.01670 3.13818 3.13599 0.00768 -0.01955 -3.13527 3.09462 -0.02110 -0.01131 3.12239 3.14098 -0.00850 0.00947 -3.12739 3.14043 0.00357 -2.11816 -0.01437 2.08848 1.03430 3.13810 -1.04225 -3.12662 0.02214 0.00199 -3.13243 -3.13840 -0.00399 -0.02215 3.11225 -0.00003 0.00000 0.00017 0.00000 0.00004 0.00006 0.00011 0.00008 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00003 0.00000 -0.00001 -0.00002 0.00002 0.00002 -0.00001 0.00000 0.00000 0.00003 -0.00002 -0.00001 0.00003 -0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00003 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 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00002 0.00001 -0.00002 0.00000 0.00001 -0.00002 -0.00001 0.00002 0.00003 -0.00001 -0.00001 0.00002 0.00003 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 -0.00003 -0.00004 -0.00034 0.00019 0.00002 0.00003 0.00000 -0.00001 -0.00001 -0.00003 -0.00002 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 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0.00005 -0.00001 0.00002 0.00005 -0.00002 0.00001 -0.00003 -0.00009 0.00000 -0.00005 -0.00018 -0.00018 -0.00019 -0.00022 -0.00021 -0.00022 0.00009 0.00016 -0.00002 0.00005 -0.00006 -0.00013 -0.00001 -0.00008 -0.00001 0.00000 0.00053 -0.00005 0.00005 0.00007 0.00009 0.00014 -0.00002 0.00004 0.00004 -0.00003 0.00001 0.00005 -0.00012 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00005 -0.00003 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00006 -0.00007 0.00014 0.00007 -0.00007 0.00001 0.00031 0.00012 0.00023 -0.00005 0.00001 0.00003 0.00002 0.00006 -0.00008 -0.00007 0.00013 -0.00004 -0.00001 -0.00006 -0.00017 0.00013 -0.00009 0.00020 0.00004 -0.00003 0.00000 0.00004 0.00007 -0.00011 0.00003 0.00009 -0.00011 0.00001 0.00010 -0.00011 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00005 0.00004 0.00003 -0.00002 -0.00001 0.00003 0.00000 -0.00003 -0.00003 0.00001 0.00003 -0.00001 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0.00004 0.00006 0.00009 0.00004 -0.00014 0.00057 0.00045 0.00048 -0.00003 0.00002 0.00001 0.00007 -0.00004 -0.00003 -0.00012 0.00015 -0.00003 0.00000 -0.00008 -0.00008 0.00010 -0.00007 0.00013 0.00001 0.00002 -0.00003 0.00001 0.00002 -0.00004 0.00004 0.00007 -0.00011 0.00000 0.00010 -0.00010 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00004 0.00006 0.00002 -0.00002 -0.00001 0.00003 -0.00003 -0.00001 -0.00004 0.00000 0.00002 0.00000 0.00001 0.00001 0.00051 -0.00154 0.00055 -0.00150 0.00053 -0.00152 0.00057 0.00116 0.00052 0.00110 0.00057 0.00116 -0.00083 -0.00083 0.00147 0.00146 0.00141 0.00134 0.00128 -0.00081 -0.00088 -0.00094 0.00012 0.00011 0.00007 0.00005 0.00041 0.00041 -0.00021 -0.00021 -0.00046 -0.00051 0.00016 0.00012 -0.00026 -0.00012 -0.00025 -0.00011 0.00023 0.00011 0.00023 0.00011 0.00017 0.00007 0.00018 0.00008 -0.00008 -0.00008 -0.00004 -0.00004 0.00006 0.00007 -0.00008 -0.00007 -0.00003 -0.00005 0.00010 0.00009 -0.00009 0.00000 -0.00018 -0.00008 0.00005 0.00005 0.00013 0.00013 0.00022 0.00019 0.00023 0.00014 0.00011 0.00014 0.00013 0.00015 0.00012 0.00014 -0.00015 -0.00016 -0.00014 -0.00015 3.06209 3.07066 3.74644 3.55996 2.44821 2.44726 2.66165 2.78019 2.78088 2.65386 2.65677 2.70545 2.70864 2.08786 2.09897 2.08395 2.66995 2.06885 2.66533 2.06721 2.65182 2.06545 2.64608 2.06650 2.68349 2.68684 2.86616 2.07028 2.07099 2.66920 2.06628 2.67686 2.06583 2.08948 2.08363 2.08967 2.12737 1.87168 1.89543 1.80506 1.89284 1.85242 2.02300 1.91816 2.11703 2.15991 2.06208 2.06118 2.05580 2.06947 2.15786 2.11438 2.09303 2.07384 1.88465 1.99454 1.88895 1.90664 1.88558 1.90065 2.05163 2.10784 2.12317 2.05093 2.10995 2.12202 2.10551 2.09985 2.07778 2.10278 2.07905 2.10104 2.07206 2.11110 2.09997 2.11619 2.08026 2.08671 2.11757 2.07894 2.08667 2.08249 2.11989 2.08073 2.08536 2.11641 2.08113 2.08218 2.08498 2.11600 1.93901 1.95040 1.93878 1.88274 1.86737 1.88217 -1.08300 2.71847 2.93136 0.44964 0.94054 -1.54118 -2.73691 0.39446 -0.39087 2.74051 1.53885 -1.61296 -2.34914 0.86002 0.05208 -3.02193 -2.68780 1.47009 -0.65068 1.15521 -0.97009 -3.09086 -0.01446 3.12008 3.12216 -0.02649 -3.13992 0.03649 0.01245 -3.09433 3.13820 -0.02857 -0.01425 3.10217 -3.08122 0.04928 -0.00647 3.12403 3.10039 -0.01425 0.02481 -3.08983 0.00085 -3.13298 3.10731 -0.02652 0.00280 3.13968 -3.11343 0.02344 -0.01664 3.13825 3.13591 0.00761 -0.01958 -3.13531 3.09472 -0.02101 -0.01140 3.12240 3.14081 -0.00858 0.00952 -3.12734 3.14056 0.00371 -2.11794 -0.01417 2.08870 1.03444 3.13821 -1.04210 -3.12649 0.02229 0.00211 -3.13230 -3.13855 -0.00416 -0.02229 3.11210 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000175 0.000020 0.003646 0.000900 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.235175e-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 R30 R31 R32 R33 R34 R35 R36 1 1 1 1 4 5 6 6 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 15 16 17 18 18 19 19 21 21 21 2 3 6 8 7 7 9 10 20 11 12 13 14 22 23 24 16 25 17 26 18 27 19 28 16 17 21 29 30 20 31 20 32 33 34 35 1.6204 1.6249 1.9824 1.8838 1.2955 1.295 1.4084 1.4711 1.4716 1.4044 1.4059 1.4317 1.4334 1.1048 1.1108 1.1028 1.4129 1.0948 1.4104 1.0939 1.4033 1.093 1.4002 1.0935 1.42 1.4218 1.5167 1.0955 1.0959 1.4125 1.0934 1.4165 1.0932 1.1057 1.1026 1.1058 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 2 2 2 3 3 6 1 1 9 4 4 5 1 1 11 6 6 13 6 6 6 22 22 23 8 8 16 8 8 17 9 9 18 9 9 19 16 16 17 11 11 15 12 12 15 13 13 20 14 14 20 7 7 18 15 15 15 33 33 34 1 1 1 1 1 1 6 6 6 7 7 7 8 8 8 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 19 19 19 20 20 20 21 21 21 21 21 21 3 6 8 6 8 8 9 10 10 5 20 20 11 12 12 13 14 14 22 23 24 23 24 24 16 25 25 17 26 26 18 27 27 19 28 28 17 21 21 15 29 29 15 30 30 20 31 31 20 32 32 18 19 19 33 34 35 34 35 35 121.8948 107.2369 108.5969 103.4171 108.4498 106.1435 115.8767 109.8764 121.2693 123.7555 118.1478 118.0961 117.7845 118.5743 123.6381 121.1522 119.9131 118.8239 107.9827 114.2832 108.2331 109.237 108.0397 108.8919 117.5494 120.7689 121.6505 117.5089 120.89 121.585 120.6346 120.3083 119.054 120.4807 119.115 120.3859 118.7206 120.9572 120.3193 121.2484 119.1902 119.5599 121.3274 119.1141 119.558 119.3192 121.4628 119.2136 119.4808 121.2623 119.2406 119.2983 119.4621 121.2384 111.0995 111.7497 111.0826 107.873 106.9921 107.8395 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 2 2 3 3 8 8 2 2 3 3 6 6 1 1 10 10 1 1 1 9 9 9 4 4 5 5 1 1 12 12 1 1 11 11 6 6 14 14 6 6 13 13 8 8 25 25 8 8 26 26 9 9 27 27 9 9 28 28 17 17 21 21 16 16 21 21 16 16 16 17 17 17 13 13 31 31 14 14 32 1 1 1 1 1 1 1 1 1 1 1 1 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 20 20 20 20 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 16 16 16 16 17 17 17 17 21 21 21 21 21 21 20 20 20 20 20 20 20 9 10 9 10 9 10 11 12 11 12 11 12 13 14 13 14 22 23 24 22 23 24 18 19 18 19 16 25 16 25 17 26 17 26 18 27 18 27 19 28 19 28 15 29 15 29 15 30 15 30 20 31 20 31 20 32 20 32 11 29 11 29 12 30 12 30 33 34 35 33 34 35 7 19 7 19 7 18 7 -62.0804 155.8446 167.9231 25.8481 53.8589 -88.2161 -156.8463 22.5346 -22.4249 156.9561 88.1372 -92.4819 -134.5487 49.3232 2.9001 -173.228 -154.0801 84.1531 -37.3546 66.2347 -55.5321 -177.0397 -0.8356 178.7607 178.8828 -1.5208 -179.9277 2.0673 0.7252 -177.2798 179.832 -1.6077 -0.8258 177.7345 -176.5256 2.8306 -0.3563 179.0 177.6258 -0.8226 1.4078 -177.0406 0.0393 -179.5102 178.0257 -1.5239 0.1652 179.8952 -178.3844 1.3455 -0.9569 179.8042 179.6789 0.44 -1.12 -179.6375 177.3086 -1.2089 -0.648 178.9 179.965 -0.487 0.5424 -179.1864 179.9335 0.2047 -121.3614 -0.8231 119.6609 59.2613 179.7996 -59.7164 -179.1423 1.2688 0.1139 -179.4751 -179.817 -0.2287 -1.2693 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 292.2257999999998 AuxInfo=1/0/N:21,10,16,17,13,14,18,19,11,12,15,9,20,8,6,7,4,5,2,3,1/E:(3,4)(5,6)(7,8)(9,10)(17,18)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1,20.1/rA:35SO1O1O1O1NNC3C3CC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:s1;s1;;;s1;s4s5;s1;s6;s6;s8;s8;s9;s9;;s11s15;s12s15;s13;s14;s7s18s19;s15;s10;s10;s10;s11;s12;s13;s14;s16;s17;s18;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.442023 0.000000 1.446315 2.507997 0.000000 7.648374 7.607147 8.824908 0.000000 7.245326 6.842791 8.584888 2.161583 0.000000 1.756808 2.585024 2.534438 6.338959 6.334754 0.000000 6.811486 6.621767 8.070043 1.223442 1.223144 5.671223 0.000000 1.713057 2.592685 2.594926 7.709367 7.285589 2.708191 6.894076 0.000000 2.807111 3.147537 3.870949 4.962867 4.962318 1.402081 4.270535 3.397116 0.000000 2.758767 3.805834 2.779453 6.988446 7.360755 1.485619 6.531851 3.686264 2.483217 0.000000 2.699690 3.842960 2.947332 8.556111 8.360285 3.497925 7.867259 1.401369 4.343082 4.011207 0.000000 2.709499 2.973267 3.860856 7.287329 6.585718 3.513449 6.381366 1.401886 3.701235 4.735412 2.422630 0.000000 4.090014 4.565516 4.976630 4.123606 4.721856 2.457345 3.753445 4.488635 1.422394 2.872157 5.189465 4.764612 0.000000 3.160652 2.885053 4.479427 4.722925 4.124788 2.446560 3.754407 3.632706 1.420832 3.777681 4.849818 3.461208 2.448807 0.000000 4.520861 5.201757 5.194103 8.599684 8.187470 5.198815 7.896220 2.807834 5.507232 6.006878 2.426128 2.427187 6.210146 5.592737 0.000000 3.997504 4.987837 4.327997 8.967559 8.766033 4.690928 8.322363 2.425161 5.309138 5.218813 1.393520 2.798567 6.005163 5.701539 1.406470 0.000000 4.002896 4.349956 4.995938 7.761337 7.087052 4.701208 6.928986 2.424021 4.795291 5.794431 2.796986 1.392610 5.639636 4.573764 1.407635 2.429972 0.000000 5.216643 5.461592 6.246793 2.739658 3.575403 3.718809 2.483931 5.461871 2.436113 4.253155 6.238157 5.429392 1.385075 2.810804 6.855278 6.886732 6.160115 0.000000 4.525826 4.163452 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2.428447 3.972377 4.652106 2.686524 6.039289 3.463250 4.972395 6.520459 5.982360 2.183216 3.931216 6.849516 6.901092 6.398878 1.093429 3.446156 2.167568 7.687036 4.826024 4.713428 6.072738 6.910759 5.987611 2.504883 5.023924 7.527662 6.688896 0.000000 5.245374 4.657941 6.811650 3.980441 2.437288 4.634503 2.694418 5.435334 3.459566 5.945096 6.656278 4.775255 3.927139 2.178182 6.768665 7.229189 5.568251 3.445340 1.093190 2.171295 7.816372 6.138196 6.275231 6.729658 7.330714 3.989811 5.019975 2.520782 8.247550 5.496903 4.331536 0.000000 6.676178 7.323580 7.517162 7.931131 8.043727 7.242618 7.617535 4.823522 6.867091 7.650886 4.510718 4.202111 6.825952 7.038663 2.174951 3.294213 2.864678 6.950468 7.137304 7.086826 1.105709 8.532564 6.963831 8.098794 5.433044 4.976466 7.020216 7.411044 3.544092 2.800895 7.229913 7.560226 0.000000 6.689421 7.561788 7.157469 9.261151 9.470748 7.466829 8.941999 4.837779 7.415937 7.632162 4.073588 4.648693 7.459995 7.808345 2.180714 2.662848 3.471997 7.872984 8.182400 8.205742 1.102609 8.594041 6.882501 7.873885 4.775483 5.621766 7.462517 8.092588 2.407702 3.823211 8.181252 8.714632 1.785128 0.000000 6.676991 7.181296 7.372986 9.280189 9.073932 7.696248 8.782645 4.823625 7.545483 8.175234 4.503678 4.203386 7.805699 7.612628 2.174818 3.284340 2.867486 8.106164 7.898102 8.132792 1.105813 9.169462 7.610804 8.420705 5.412115 4.969436 8.048192 7.741449 3.523779 2.804011 8.553839 8.222374 1.777657 1.784832 0.000000 0.3576915 0.1866228 0.1473053 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= 235 235 235 235 235 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 12561 NPrTT= 64028 LenC2= 10910 LenP2D= 34327. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 4.93D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 234 235 235 235 235 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1347.99379199797 -1347.86828316043 0.125508837538 -1348.48828335725 -0.620000196824 -1348.45848357460 0.029799782655 -1348.65860934610 -0.200125771501 -1348.73812046289 -0.079511116791 -1348.73860309378 -0.000482630891 -1348.73170252975 0.006900564030 -1348.74315837250 -0.011455842746 -1348.74381564375 -0.000657271252 -1348.74382066398 -0.000005020235 -1348.74369664178 0.000124022198 -1348.74369656372 0.000000078062 -1348.74369685490 -0.000000291173 -1348.74369701922 -0.000000164324 -1348.74369716971 -0.000000150486 -1348.74369718177 -0.000000012059 -1348.74369718237 -0.000000000605 -1348.74369718248 -0.000000000106 -1348.74369718247 0.000000000008 -1348.74369718244 0.000000000026 -1348.74369718 21 1.345485699664e+03 -6.813795752710e+03 2.294519072268e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255379. IVT= 203120 IEndB= 203120 NGot= 939524096 MDV= 477803206 LenX= 477803206 LenY= 477742249 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.52294938e+00 -1.10794870e+00 -1.22518630e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 16 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.046196973 -0.081258609 -0.065440686 -0.069445753 0.040333653 0.170958762 0.127548598 0.106743512 -0.072307278 -0.051809704 -0.019004561 -0.079572115 -0.022092302 -0.022019483 0.091650292 -0.028457318 0.015435389 -0.047008791 0.058005657 0.032479289 -0.009884498 0.023280246 -0.062755143 0.000533996 0.008859670 -0.001404428 0.007244389 0.006279354 0.003047475 0.000366517 0.005319435 0.015048072 -0.011950070 -0.014617169 0.006833626 0.011855133 0.009747198 0.005776212 -0.003202144 0.004824785 0.003707856 0.009479199 0.001767534 -0.004718527 -0.001224477 0.000708183 -0.002029333 0.000029443 0.000514815 -0.001686499 -0.000219545 -0.015827276 -0.007102740 -0.003432941 -0.013317331 -0.008697820 0.007351409 0.012622404 0.007249012 -0.002079037 0.004885401 -0.014401901 -0.000329419 -0.002007081 -0.001557901 0.003284053 0.000386404 -0.002094986 -0.002384235 -0.003923911 -0.005332724 0.002890267 -0.000340507 0.001096199 0.001047217 0.001689845 0.000558024 -0.000333454 0.001516446 0.000409818 -0.002641432 -0.001706904 -0.000511610 -0.005291896 0.002686569 -0.001133807 -0.002260611 -0.001528022 -0.002309107 0.002348784 0.000761053 0.000035731 0.001825666 -0.000031400 0.000538849 -0.002209278 -0.002709765 -0.001723147 0.000307436 0.001967223 0.001467814 -0.002512782 0.000640599 -0.001018205 0.003112126 0.170958762 0.033113970 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1348.82901894709 -1348.82906557253 -0.000046625436 -1348.82905859533 0.000006977194 -1348.82906632234 -0.000007727008 -1348.82906658214 -0.000000259798 -1348.82906667451 -0.000000092369 -1348.82906674561 -0.000000071101 -1348.82906674950 -0.000000003891 -1348.82906674980 -0.000000000299 -1348.82906674989 -0.000000000085 -1348.82906674987 0.000000000013 -1348.82906675 11 1.343317084530e+03 -6.722683419808e+03 2.250788939152e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255379. IVT= 203120 IEndB= 203120 NGot= 939524096 MDV= 477803206 LenX= 477803206 LenY= 477742249 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= 30381 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.318959 -18.794552 -18.792509 -18.792491 -18.792268 -14.203960 -14.067217 -9.985400 -9.981792 -9.973355 -9.958643 -9.955793 -9.954553 -9.950244 -9.946011 -9.944607 -9.943053 -9.940076 -9.940001 -9.932480 -9.920495 -7.910285 -5.930446 -5.928035 -5.927484 -1.100422 -0.999717 -0.944805 -0.909849 -0.883497 -0.827516 -0.812340 -0.752166 -0.737900 -0.720720 -0.712892 -0.685975 -0.668886 -0.637045 -0.603346 -0.593861 -0.583392 -0.560399 -0.540180 -0.516811 -0.493509 -0.481400 -0.470297 -0.461954 -0.460105 -0.449190 -0.446554 -0.429154 -0.426647 -0.421906 -0.419428 -0.417629 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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 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 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 N 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 0.74107 1.22732 0.97853 1.00446 1.14226 0.60467 1.79633 1.79748 1.79639 0.20946 0.20905 0.20883 0.68796 0.70683 0.69453 0.42525 0.45364 0.35646 1.13287 0.85887 0.98179 1.01878 1.16556 1.24127 0.85438 0.46014 0.49441 0.29706 1.13287 0.85887 0.98211 1.01768 0.98043 1.13879 1.13941 0.37159 0.44118 0.45210 1.13276 0.85884 0.99003 0.93003 1.16794 1.08056 1.03848 0.38245 0.36096 0.27942 1.13276 0.85884 0.99026 0.93041 1.20615 1.15694 0.92337 0.40140 0.40251 0.21677 1.15961 0.83055 0.83901 0.85767 0.88756 1.10802 0.93816 0.19820 0.35989 0.15989 1.15966 0.83047 0.89370 0.64659 0.98981 0.97780 0.94231 0.22456 0.26243 0.05432 1.17445 0.81387 0.74828 0.59231 0.88314 0.77521 0.91241 0.13890 -0.03899 0.07763 1.17443 0.81404 0.76915 0.35310 0.81283 0.80112 0.94604 0.03282 0.03291 -0.13893 1.17423 0.81436 0.73229 0.72553 0.96083 0.94840 0.78845 0.23919 0.20001 0.09428 1.17439 0.81403 0.75581 0.54338 0.82186 0.93673 0.85458 0.12761 0.06075 0.14765 1.17439 0.81402 0.75767 0.53923 0.83545 0.90901 0.86798 0.18754 -0.05116 0.17423 1.17434 0.81406 0.74945 0.55363 0.87733 0.81656 0.93160 0.11223 0.15129 0.13380 1.17435 0.81405 0.75149 0.56055 0.86031 0.83985 0.92348 0.11308 0.19347 0.09318 1.17447 0.81404 0.76408 0.38808 0.80858 0.90872 0.83925 0.01825 -0.11459 -0.05457 1.17441 0.81404 0.75430 0.55595 0.84089 0.90137 0.86451 0.22368 0.07339 0.19580 1.17439 0.81404 0.75307 0.56352 0.82927 0.91626 0.86503 0.15256 0.11116 0.15911 1.17439 0.81401 0.75439 0.57791 0.86600 0.81520 0.93166 0.15178 0.19108 0.09766 1.17439 0.81403 0.75515 0.56578 0.86366 0.80263 0.94684 0.13933 0.17032 0.14186 1.17436 0.81403 0.76643 0.35973 0.80237 0.83096 0.94880 0.03393 0.10797 -0.23002 1.17418 0.81433 0.72320 0.73609 0.93017 0.87021 0.93686 0.22921 0.13960 0.24168 0.50520 0.23253 0.51051 0.27194 0.50210 0.20570 0.50725 0.21056 0.50745 0.21023 0.51536 0.23360 0.50584 0.17760 0.51404 0.23709 0.51314 0.23694 0.50640 0.20785 0.50660 0.20415 0.50595 0.25187 0.51048 0.25925 0.50587 0.25199 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 30 31 32 33 34 35 S O O O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.959479 -0.505127 -0.515030 -0.221481 -0.219401 -0.338558 0.018340 -0.077228 0.402481 -0.677560 -0.236787 -0.208362 -0.314284 -0.323805 0.453688 -0.398342 -0.338409 -0.374071 -0.373990 0.391444 -0.795528 0.262270 0.217553 0.292205 0.282193 0.282317 0.251040 0.316563 0.248865 0.249924 0.285751 0.289252 0.242182 0.230278 0.242140 0.00000 2.21700090e+00 -1.19227527e+00 -1.41792341e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.6351 -3.0305 -3.6040 7.3435 -159.2257 -133.6690 -123.7528 -29.9068 -4.4346 -10.2241 -20.3432 5.2135 15.1297 -29.9068 -4.4346 -10.2241 126.1283 -112.1013 -17.4197 8.1627 -4.1089 -26.5416 -14.0333 -11.7519 -12.9193 -9.6785 -6775.5153 -2840.7209 -1006.5076 -572.4760 -139.3495 -262.4625 8.6455 -91.8472 39.5298 -1572.3058 -1174.7079 -641.1740 55.4526 -47.6551 -51.4852 0 -1348.8290667 5.969E-9 2.632E-5 -15.124682,3.8760849,11.248597,-22.2349633,-3.2970161,-7.6013637 C01 [X(C14H14N2O4S1)] 2.2170009 -1.1922753 -1.4179234 @ 0.000101161 0.000001086 0.000115376 0.000012989 0.000003034 -0.000027116 0.000012287 -0.000004395 0.000013463 -0.000017917 -0.000017774 -0.000021923 -0.000021814 -0.000007055 0.000056941 -0.000033281 -0.000031521 -0.000057642 0.000047623 0.000029017 -0.000019500 0.000036872 0.000033803 0.000022697 -0.000082973 -0.000053683 0.000011563 0.000024242 0.000005759 -0.000102345 -0.000012657 -0.000019067 -0.000003910 -0.000016257 -0.000010582 -0.000014972 0.000029234 0.000023022 0.000019216 -0.000002664 0.000031528 -0.000019375 -0.000003475 0.000000262 0.000000310 0.000002417 -0.000001086 -0.000005550 -0.000001494 0.000002933 0.000001397 -0.000031308 -0.000020865 0.000016294 -0.000006951 -0.000005480 0.000002627 0.000005582 -0.000003105 -0.000016351 0.000003858 0.000000242 0.000000313 -0.000002529 0.000017290 -0.000009017 -0.000016189 0.000029879 0.000030190 -0.000007065 0.000012544 0.000001357 0.000003283 -0.000007290 -0.000007224 0.000003619 0.000001867 -0.000002425 -0.000023923 -0.000008619 0.000006679 -0.000001418 -0.000007832 0.000006487 0.000000439 -0.000000840 0.000001631 0.000004871 0.000001197 0.000002122 0.000000957 0.000002352 -0.000000916 -0.000000617 0.000003811 0.000001146 -0.000002254 0.000002690 -0.000001486 -0.000000364 -0.000001652 0.000001841 -0.000004283 -0.000001470 -0.000001900 292.2257999999998 AuxInfo=1/0/N:21,10,16,17,13,14,18,19,11,12,15,9,20,8,6,7,4,5,2,3,1/E:(3,4)(5,6)(7,8)(9,10)(17,18)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1,20.1/rA:35SO1O1O1O1NNC3C3CC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:s1;s1;;;s1;s4s5;s1;s6;s6;s8;s8;s9;s9;;s11s15;s12s15;s13;s14;s7s18s19;s15;s10;s10;s10;s11;s12;s13;s14;s16;s17;s18;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000257977 EM64L-G09RevD.01 22-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C14H14N2O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 292.2257999999998 0 1 AuxInfo=1/0/N:21,10,16,17,13,14,18,19,11,12,15,9,20,8,6,7,4,5,2,3,1/E:(3,4)(5,6)(7,8)(9,10)(17,18)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1,20.1/rA:35SO1O1O1O1NNC3C3CC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:s1;s1;;;s1;s4s5;s1;s6;s6;s8;s8;s9;s9;;s11s15;s12s15;s13;s14;s7s18s19;s15;s10;s10;s10;s11;s12;s13;s14;s16;s17;s18;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6434.inp" -scrdir="/scratch/" chk=000257977-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 000257977 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 32 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 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 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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| 0.000257 0.000060 0.166744 0.029213 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.922402e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1779.7483217640 246 572 246 80 80 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 35 35 35 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 0 0 0 0 0 0 292.2257999999998 AuxInfo=1/0/N:21,10,16,17,13,14,18,19,11,12,15,9,20,8,6,7,4,5,2,3,1/E:(3,4)(5,6)(7,8)(9,10)(17,18)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1,20.1/rA:35SO1O1O1O1NNC3C3CC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:s1;s1;;;s1;s4s5;s1;s6;s6;s8;s8;s9;s9;;s11s15;s12s15;s13;s14;s7s18s19;s15;s10;s10;s10;s11;s12;s13;s14;s16;s17;s18;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.620410 0.000000 1.624940 2.837003 0.000000 7.703205 7.836464 9.060564 0.000000 7.317589 6.983961 8.853828 2.284660 0.000000 1.982434 2.908534 2.839968 6.419131 6.413965 0.000000 6.834075 6.776955 8.282586 1.295498 1.294984 5.703531 0.000000 1.883772 2.849781 2.850701 7.453031 7.181538 3.091171 6.681318 0.000000 2.889795 3.410888 4.106955 5.038296 5.037356 1.408437 4.296106 3.451867 0.000000 2.842086 4.122459 2.941777 7.087264 7.474551 1.471145 6.592844 3.751111 2.509774 0.000000 2.826160 4.092105 3.114124 8.159760 8.193213 3.815990 7.558358 1.404354 4.322359 3.966239 0.000000 2.838761 3.134229 4.102509 6.965766 6.425891 3.874303 6.111514 1.405894 3.767673 4.808452 2.477122 0.000000 4.103001 4.810085 5.147863 4.178219 4.803758 2.473791 3.772950 4.286524 1.431677 2.913532 4.861938 4.556356 0.000000 3.281309 3.103034 4.761586 4.807791 4.179569 2.460014 3.775822 3.810744 1.433351 3.815926 4.976985 3.669527 2.466354 0.000000 4.682973 5.427339 5.416260 7.944511 7.868863 5.568245 7.402474 2.799230 5.507783 6.000790 2.468671 2.469051 5.810602 5.769046 0.000000 4.140270 5.229315 4.508207 8.376624 8.489177 5.026797 7.874642 2.409116 5.275401 5.169993 1.412874 2.837847 5.591649 5.834854 1.420048 0.000000 4.146394 4.526984 5.229246 7.232049 6.821217 5.067600 6.515469 2.407825 4.834110 5.830125 2.836519 1.410433 5.328307 4.780826 1.421822 2.445115 0.000000 5.232636 5.687344 6.435433 2.775457 3.650216 3.752800 2.489001 5.208298 2.462980 4.314197 5.854797 5.138015 1.403260 2.838191 6.315271 6.367651 5.721282 0.000000 4.607431 4.333108 6.123400 3.656287 2.779859 3.740321 2.494548 4.807950 2.459933 4.965655 5.934217 4.351226 2.834416 1.400233 6.255824 6.563202 5.193513 2.465167 0.000000 5.424307 5.480101 6.836355 2.375421 2.374353 4.231986 1.471595 5.413510 2.824527 5.155267 6.312192 5.029871 2.430117 2.433007 6.505549 6.797111 5.640025 1.412500 1.416543 0.000000 6.199673 6.894668 6.884779 8.584275 8.600622 7.012379 8.171200 4.315917 6.844222 7.380215 3.859575 3.853782 6.973751 7.067453 1.516706 2.555924 2.549361 7.301184 7.368725 7.474179 0.000000 3.779639 4.856379 3.871502 6.978725 7.512693 2.094879 6.576523 4.795130 2.828837 1.104833 5.049254 5.756383 2.964099 4.120711 6.996917 6.206954 6.784408 4.272885 5.144805 5.196939 8.342422 0.000000 3.299479 4.737922 3.401973 6.951672 7.571256 2.177656 6.596111 3.639402 2.857470 1.110790 3.541088 4.701376 2.862446 4.243603 5.455549 4.562358 5.497758 4.212220 5.243543 5.220503 6.729913 1.806434 0.000000 2.769380 4.105892 2.267107 8.160471 8.430402 2.096562 7.611772 3.898187 3.399002 1.102771 3.987105 5.123834 3.991594 4.555608 6.276582 5.296617 6.184299 5.391491 5.818476 6.155684 7.687015 1.786439 1.800888 0.000000 2.934110 4.401521 2.651792 8.760153 8.919088 3.816821 8.205338 2.178035 4.607750 3.611840 1.094788 3.461175 5.127066 5.458970 3.467579 2.195017 3.930668 6.278169 6.537975 6.886058 4.749145 4.686944 3.185557 3.401395 0.000000 2.956622 2.688624 4.425264 6.701514 5.837876 3.916183 5.700628 2.179991 3.648628 5.099490 3.461103 1.093929 4.601590 3.147779 3.466836 3.931322 2.191403 5.049834 3.754216 4.668959 4.739444 5.946209 5.188269 5.454838 4.352583 0.000000 4.418317 5.403938 5.163636 4.822439 5.765319 2.724978 4.644155 4.574820 2.196304 2.567932 4.854562 5.083405 1.093003 3.462492 6.006491 5.577335 5.771953 2.157196 3.927379 3.417234 7.129993 2.507873 2.255790 3.658371 4.933457 5.317407 0.000000 2.951676 2.285105 4.444002 5.779944 4.843517 2.681014 4.660854 3.765332 2.185321 4.145315 5.065189 3.615936 3.454271 1.093540 5.957955 6.017832 4.875179 3.930967 2.169222 3.429218 7.317581 4.536307 4.728616 4.660053 5.529938 2.908934 4.364983 0.000000 4.995541 6.196819 5.095331 9.111190 9.401697 5.795557 8.717041 3.404350 6.121825 5.700261 2.169390 3.933329 6.304107 6.809033 2.179847 1.095545 3.439237 7.102976 7.536063 7.661687 2.762690 6.708309 4.969801 5.753009 2.521903 5.026673 6.129266 7.035110 0.000000 5.005370 5.121955 6.201478 7.155245 6.553903 5.857613 6.416561 3.403394 5.433973 6.737103 3.932416 2.166681 5.882040 5.143732 2.181731 3.439317 1.095920 6.043287 5.305009 5.751783 2.751232 7.636602 6.435006 7.156100 5.026444 2.516841 6.438929 5.230871 4.346629 0.000000 6.186491 6.745672 7.296164 2.428447 3.972377 4.652106 2.686524 6.039288 3.463249 4.972394 6.520459 5.982360 2.183216 3.931215 6.849516 6.901091 6.398878 1.093429 3.446156 2.167568 7.687037 4.826024 4.713428 6.072738 6.910758 5.987610 2.504883 5.023924 7.527661 6.688895 0.000000 5.245374 4.657941 6.811651 3.980440 2.437287 4.634503 2.694417 5.435335 3.459566 5.945096 6.656278 4.775256 3.927139 2.178181 6.768666 7.229189 5.568251 3.445340 1.093189 2.171295 7.816373 6.138197 6.275232 6.729658 7.330713 3.989811 5.019975 2.520783 8.247550 5.496903 4.331536 0.000000 6.676178 7.323581 7.517162 7.931131 8.043728 7.242617 7.617535 4.823522 6.867091 7.650886 4.510718 4.202111 6.825952 7.038663 2.174952 3.294213 2.864678 6.950468 7.137304 7.086826 1.105709 8.532564 6.963831 8.098794 5.433043 4.976466 7.020216 7.411044 3.544092 2.800895 7.229913 7.560226 0.000000 6.689422 7.561788 7.157470 9.261151 9.470748 7.466829 8.941999 4.837779 7.415937 7.632162 4.073588 4.648694 7.459995 7.808345 2.180714 2.662849 3.471998 7.872985 8.182400 8.205742 1.102609 8.594042 6.882501 7.873885 4.775483 5.621767 7.462517 8.092589 2.407702 3.823211 8.181252 8.714633 1.785128 0.000000 6.676991 7.181296 7.372986 9.280189 9.073932 7.696247 8.782645 4.823625 7.545482 8.175234 4.503678 4.203385 7.805699 7.612628 2.174818 3.284340 2.867486 8.106164 7.898102 8.132792 1.105812 9.169462 7.610804 8.420705 5.412114 4.969436 8.048192 7.741449 3.523779 2.804010 8.553839 8.222374 1.777656 1.784832 0.000000 C14H14N2O4S 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 0 0 0 0 0 0 292.2257999999998 AuxInfo=1/0/N:21,10,16,17,13,14,18,19,11,12,15,9,20,8,6,7,4,5,2,3,1/E:(3,4)(5,6)(7,8)(9,10)(17,18)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1,20.1/rA:35SO1O1O1O1NNC3C3CC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:s1;s1;;;s1;s4s5;s1;s6;s6;s8;s8;s9;s9;;s11s15;s12s15;s13;s14;s7s18s19;s15;s10;s10;s10;s11;s12;s13;s14;s16;s17;s18;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3576915 0.1866228 0.1473053 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= 12561 NPrTT= 64028 LenC2= 10910 LenP2D= 34327. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 4.93D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 233 234 234 235 235 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1348.01002172580 -1348.21829844172 -0.208276715919 -1347.34697565765 0.871322784069 -1347.96019527064 -0.613219612983 -1348.72972831276 -0.769533042123 -1348.71434657714 0.015381735622 -1348.59505630885 0.119290268288 -1348.82147071421 -0.226414405357 -1348.82790720840 -0.006436494196 -1348.82833865581 -0.000431447410 -1348.82897073094 -0.000632075126 -1348.82901670244 -0.000045971497 -1348.82902326281 -0.000006560372 -1348.82905662304 -0.000033360233 -1348.82905628431 0.000000338727 -1348.82905671999 -0.000000435676 -1348.82905687333 -0.000000153341 -1348.82905704105 -0.000000167715 -1348.82905705259 -0.000000011545 -1348.82905705514 -0.000000002548 -1348.82905705526 -0.000000000115 -1348.82905705520 0.000000000055 -1348.82905705520 0.000000000002 -1348.82905706 23 1.343317221673e+03 -6.722683483117e+03 2.250788882625e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=469255783. IVT= 203524 IEndB= 203524 NGot= 939524096 MDV= 477802802 LenX= 477802802 LenY= 477741845 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= 30381 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523496 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=469062728. 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.33D-14 1.00D-09 XBig12= 1.32D+03 3.00D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.33D-14 1.00D-09 XBig12= 7.31D+02 4.82D+00. 105 vectors produced by pass 2 Test12= 1.33D-14 1.00D-09 XBig12= 1.87D+00 1.25D-01. 105 vectors produced by pass 3 Test12= 1.33D-14 1.00D-09 XBig12= 1.83D-03 5.90D-03. 90 vectors produced by pass 4 Test12= 1.33D-14 1.00D-09 XBig12= 4.41D-07 4.82D-05. 16 vectors produced by pass 5 Test12= 1.33D-14 1.00D-09 XBig12= 4.37D-11 7.06D-07. 3 vectors produced by pass 6 Test12= 1.33D-14 1.00D-09 XBig12= 1.31D-14 1.67D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 529 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 230.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 290.891 -36.985 216.023 15.450 -5.648 184.842 631.575 -188.275 449.701 62.477 -18.303 510.539 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3242.400S 2018-02-22T15:06:43.000+01:00 -88.31896 -18.79455 -18.79250 -18.79249 -18.79227 -14.20396 -14.06722 -9.98539 -9.98179 -9.97335 -9.95865 -9.95580 -9.95456 -9.95025 -9.94602 -9.94462 -9.94305 -9.94007 -9.93999 -9.93248 -9.92050 -7.91028 -5.93044 -5.92803 -5.92748 -1.10042 -0.99972 -0.94480 -0.90985 -0.88350 -0.82752 -0.81234 -0.75217 -0.73790 -0.72073 -0.71289 -0.68598 -0.66889 -0.63705 -0.60335 -0.59387 -0.58339 -0.56040 -0.54018 -0.51681 -0.49351 -0.48140 -0.47030 -0.46195 -0.46011 -0.44919 -0.44656 -0.42916 -0.42665 -0.42191 -0.41943 -0.41763 -0.40958 -0.40473 -0.40177 -0.38460 -0.37760 -0.37151 -0.36118 -0.35725 -0.35383 -0.34048 -0.33825 -0.29568 -0.28315 -0.27494 -0.27120 -0.26682 -0.26459 -0.26327 -0.25875 -0.25635 -0.25074 -0.23160 -0.21529 -0.14315 -0.12186 -0.09685 -0.08063 -0.06753 -0.05018 -0.03614 -0.01790 -0.00551 0.05548 0.05814 0.06632 0.07043 0.07788 0.08286 0.08727 0.09970 0.10494 0.11805 0.12198 0.12766 0.13830 0.14062 0.14799 0.15067 0.15459 0.15604 0.15984 0.16266 0.17183 0.18389 0.18769 0.19361 0.20668 0.21389 0.22523 0.23384 0.23990 0.24633 0.25360 0.26914 0.27381 0.28342 0.28997 0.29114 0.29608 0.31017 0.31277 0.31799 0.31951 0.32409 0.33084 0.33418 0.34096 0.34290 0.35548 0.35923 0.36310 0.36704 0.37811 0.37965 0.38186 0.39052 0.39551 0.39935 0.40486 0.40982 0.43129 0.43713 0.44583 0.44922 0.46320 0.47927 0.49122 0.50056 0.50703 0.52013 0.53151 0.53684 0.55246 0.56433 0.57432 0.58561 0.58885 0.59966 0.60036 0.61826 0.62469 0.63221 0.64363 0.66810 0.67702 0.68265 0.68491 0.69662 0.70312 0.72356 0.73454 0.74219 0.77569 0.78090 0.78966 0.82142 0.83638 0.85522 0.86744 0.87241 0.87991 0.90035 0.90475 0.91012 0.93614 0.94970 0.96589 0.97832 0.98903 1.01357 1.02175 1.03596 1.03944 1.05619 1.06948 1.08140 1.08849 1.10318 1.15663 1.16359 1.19139 1.23149 1.24715 1.27377 1.32204 1.34141 1.36640 1.41174 1.42888 1.44288 1.51620 1.54077 1.59830 1.74976 5.05969 5.07687 5.14206 7.38813 22.24758 22.26245 22.49850 22.52472 22.53402 22.53960 22.54832 22.58323 22.59551 22.62150 22.67039 22.69274 22.74310 22.74648 31.35035 31.51859 41.41059 41.42519 41.45503 41.56175 191.63111 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 30 31 32 33 34 35 S O O O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.959488 -0.505142 -0.515045 -0.221491 -0.219409 -0.338566 0.018341 -0.077456 0.402603 -0.677571 -0.236666 -0.208312 -0.314351 -0.323776 0.453661 -0.398220 -0.338450 -0.374065 -0.374019 0.391473 -0.795550 0.262280 0.217550 0.292200 0.282193 0.282305 0.251037 0.316547 0.248824 0.249952 0.285766 0.289220 0.242195 0.230289 0.242162 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 19 20 21 S O O O O N N C C C C C C C C C C C C C C 0.959488 -0.505142 -0.515045 -0.221491 -0.219409 -0.338566 0.018341 -0.077456 0.402603 0.094459 0.045527 0.073993 -0.063314 -0.007229 0.453661 -0.149396 -0.088497 -0.088299 -0.084799 0.391473 -0.080905 0.00000 2.10731346e+00 1.15863329e+00 1.60140068e+00 2.90890770e+02 -3.69853437e+01 2.16023467e+02 1.54504042e+01 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