Gaussian 09 GINC-KIMIK2025 CBGUSER 000295774 EM64L-G09RevD.01 18-Apr-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 194.19209999999993 0 1 AuxInfo=1/0/N:14,5,6,7,11,12,8,9,10,13,4,3,2,1/E:(3,4)(7,8)/CRV:5.3,6.3,9.3,10.3,11.2,12.2/rA:29SNN2N2CCCCCC3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s2s6;s2s7;s2s3;s10;s4s11;s1s3s4;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23953.inp" -scrdir="/scratch/" chk=000295774.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 000295774 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 32 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 2 3 3 4 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 10 11 11 12 14 14 14 13 14 8 9 10 10 13 12 13 6 7 15 16 8 17 18 9 19 20 21 22 23 24 11 12 25 26 27 28 29 1.7579 1.8016 1.4939 1.4952 1.4039 1.3865 1.358 1.3628 1.3666 1.535 1.5345 1.1071 1.1066 1.5379 1.1057 1.1081 1.5373 1.1089 1.1054 1.1121 1.114 1.1124 1.1141 1.4236 1.3956 1.0845 1.0972 1.098 1.0969 1.0978 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 8 8 9 10 12 6 6 6 7 7 15 5 5 5 8 8 17 5 5 5 9 9 19 2 2 2 6 6 21 2 2 2 7 7 23 2 2 3 10 10 12 4 4 11 1 1 3 1 1 1 27 27 28 1 2 2 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 14 9 10 10 13 13 7 15 16 15 16 16 8 17 18 17 18 18 9 19 20 19 20 20 6 21 22 21 22 22 7 23 24 23 24 24 3 11 11 12 25 25 11 26 26 3 4 4 27 28 29 28 29 29 104.0535 111.7506 118.0739 118.6611 116.8131 115.6451 111.2309 109.8801 109.8337 109.8857 109.8709 106.0062 110.9817 110.2569 109.8188 109.8146 109.8044 106.0454 111.2279 110.0435 110.3203 109.4005 109.7741 105.9344 111.819 110.1729 106.9 110.7874 110.4904 106.4631 111.7293 106.9008 109.7945 110.8243 110.5942 106.816 117.7122 122.1784 119.8248 118.24 120.9381 120.8149 122.6371 115.8993 121.4636 118.9835 114.1928 126.8206 111.7772 107.7564 111.8502 108.975 107.4038 109.0235 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 13 13 13 9 9 9 10 10 10 8 8 8 10 10 10 8 8 9 9 13 13 10 10 13 13 12 12 7 7 7 15 15 15 16 16 16 6 6 6 15 15 15 16 16 16 5 5 5 17 17 17 18 18 18 5 5 5 19 19 19 20 20 20 2 2 3 3 10 10 25 25 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 13 13 14 14 14 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 13 13 12 12 13 13 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 3 4 27 28 29 6 21 22 6 21 22 7 23 24 7 23 24 3 11 3 11 2 11 1 4 11 26 1 3 8 17 18 8 17 18 8 17 18 9 19 20 9 19 20 9 19 20 2 21 22 2 21 22 2 21 22 2 23 24 2 23 24 2 23 24 12 25 12 25 4 26 4 26 -1.7186 178.8781 -60.4268 179.8643 60.0521 -56.565 179.7685 64.4805 86.3793 -37.2872 -152.5752 56.3189 -65.0847 179.4032 -86.3849 152.2115 36.6994 -156.9508 29.1928 -16.5821 169.5616 -172.3494 1.6573 179.4392 -1.2408 0.0174 -179.8914 179.7386 0.3906 -53.1384 -175.0437 68.4576 68.7669 -53.1385 -169.6372 -174.9933 63.1014 -53.3973 53.0845 -68.3172 175.1486 -68.8175 169.7808 53.2466 174.9178 53.5161 -63.0181 54.8955 178.2151 -64.0446 177.0586 -59.6217 58.1185 -66.709 56.6107 174.3509 -54.5732 64.5316 -177.2021 67.2033 -173.6918 -55.4255 -176.9535 -57.8487 60.4176 172.402 -6.646 -1.3282 179.6238 0.465 -179.6311 179.5142 -0.5819 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 167 174 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7021 NPrTT= 34791 LenC2= 6524 LenP2D= 21671. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 1.94D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00083 0.00349 0.00463 0.00550 0.00992 0.01044 0.01404 0.01787 0.01942 0.02121 0.02169 0.02188 0.02239 0.02649 0.03489 0.04086 0.04201 0.04375 0.04862 0.04951 0.04979 0.05546 0.05836 0.06083 0.06776 0.07948 0.07990 0.08118 0.08166 0.08899 0.09194 0.09323 0.09965 0.10373 0.11906 0.12383 0.14438 0.15852 0.15994 0.16027 0.16059 0.16092 0.17392 0.21743 0.22372 0.22897 0.24495 0.24920 0.24927 0.25125 0.26124 0.27188 0.27482 0.28174 0.28691 0.28777 0.31431 0.32106 0.32293 0.32342 0.32640 0.32688 0.32741 0.32854 0.32987 0.33053 0.33077 0.33283 0.33924 0.33984 0.34094 0.34406 0.36278 0.38548 0.42238 0.44735 0.45306 0.48681 0.50149 0.51804 0.54516 RFO step: Lambda=-1.07039843D-07. 1 2 3 0.00146328 0.00000165 0.00000000 0.00000107 0.00000087 0.00000087 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 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 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 3.44611 3.54944 2.79028 2.80052 2.61484 2.61005 2.55714 2.58821 2.58275 2.92289 2.92329 2.09778 2.08996 2.92633 2.09192 2.09266 2.92092 2.09251 2.09157 2.07829 2.10098 2.10120 2.07806 2.71350 2.65495 2.06098 2.07079 2.07757 2.08188 2.07758 1.75841 1.99303 2.16734 2.12261 2.05780 1.98950 1.92747 1.90730 1.92540 1.90695 1.93045 1.86505 1.93590 1.93140 1.91481 1.90237 1.90189 1.87625 1.93570 1.91622 1.92975 1.90256 1.90346 1.87493 1.93654 1.92715 1.89758 1.92340 1.90516 1.87259 1.93528 1.89429 1.87727 1.90990 1.95276 1.89287 2.03936 2.16466 2.07917 2.04813 2.14983 2.08522 2.16571 2.01777 2.09970 2.07666 1.98045 2.22607 1.91855 1.84190 1.91923 1.93244 1.91800 1.93251 -0.00430 3.13696 -1.05143 -3.13588 1.06242 -0.98202 -3.11986 1.11335 2.18073 0.04288 -2.00709 0.98410 -1.11425 3.12436 -2.17805 2.00679 -0.03779 -3.13476 0.00681 0.02949 -3.11212 3.14041 -0.00117 3.14077 -0.00044 -0.00036 3.13874 -3.14003 0.00121 -0.94491 -3.05859 1.15714 1.15326 -0.96041 -3.02787 -3.08433 1.08518 -0.98228 0.94757 -1.15612 3.06136 -1.15082 3.02868 0.96298 3.08402 0.98034 -1.08537 0.94907 3.08909 -1.14178 3.07976 -1.06340 0.98891 -1.16063 0.97939 3.03170 -0.95169 1.13734 -3.04752 1.16007 -3.03408 -0.93575 -3.08092 -0.99189 1.10644 -3.13971 0.00665 0.00187 -3.13496 -0.00110 -3.14008 3.13591 -0.00307 0.00003 0.00005 -0.00002 0.00000 -0.00007 0.00003 -0.00007 0.00004 -0.00008 -0.00003 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00002 0.00002 0.00000 0.00005 0.00002 -0.00007 -0.00002 0.00000 -0.00003 -0.00003 -0.00003 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00002 0.00001 -0.00003 0.00002 -0.00001 -0.00001 -0.00003 0.00000 0.00002 -0.00002 0.00000 0.00003 -0.00003 -0.00001 -0.00004 0.00002 0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00002 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00022 0.00020 -0.00010 -0.00008 -0.00015 0.00000 -0.00011 0.00005 -0.00012 -0.00010 -0.00009 -0.00004 0.00001 0.00003 0.00000 0.00000 0.00009 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00004 0.00007 -0.00004 -0.00004 0.00001 -0.00005 -0.00005 -0.00005 -0.00005 -0.00002 0.00014 -0.00014 0.00005 -0.00004 0.00002 0.00005 -0.00005 -0.00007 0.00001 0.00005 -0.00002 -0.00010 0.00001 0.00011 -0.00002 0.00003 -0.00011 0.00001 -0.00011 0.00002 0.00017 0.00002 0.00002 0.00004 0.00007 -0.00010 -0.00011 0.00008 0.00015 0.00001 -0.00018 -0.00007 -0.00005 0.00014 0.00003 0.00006 -0.00010 0.00003 0.00007 -0.00010 -0.00001 -0.00001 0.00002 -0.00007 0.00000 0.00007 -0.00017 -0.00005 -0.00017 0.00010 0.00016 0.00011 0.00007 -0.00011 -0.00016 -0.00017 -0.00018 0.00014 0.00022 0.00006 0.00052 0.00060 0.00045 -0.00016 -0.00017 -0.00024 -0.00053 -0.00053 -0.00061 0.00007 0.00002 0.00047 0.00042 -0.00017 -0.00012 -0.00024 -0.00003 0.00001 -0.00027 0.00028 0.00008 -0.00016 -0.00021 -0.00019 -0.00021 -0.00027 -0.00024 -0.00015 -0.00020 -0.00018 0.00002 0.00006 0.00010 0.00000 0.00004 0.00007 -0.00002 0.00002 0.00005 0.00006 0.00006 0.00003 0.00000 -0.00001 -0.00003 0.00008 0.00007 0.00005 0.00009 0.00015 0.00025 0.00005 0.00010 0.00021 0.00018 0.00023 0.00034 0.00025 0.00043 0.00019 0.00037 -0.00014 0.00015 -0.00031 -0.00003 0.00011 0.00016 0.00001 0.00012 -0.00005 0.00003 -0.00006 0.00008 -0.00011 -0.00008 0.00001 -0.00001 0.00001 -0.00002 -0.00003 0.00000 -0.00006 0.00001 -0.00005 0.00006 0.00006 0.00001 0.00010 0.00005 -0.00009 -0.00001 0.00000 -0.00004 -0.00004 -0.00005 0.00004 0.00022 -0.00027 0.00001 0.00000 0.00003 0.00007 -0.00002 0.00001 -0.00004 0.00005 -0.00007 0.00000 0.00005 0.00002 -0.00003 -0.00001 -0.00003 -0.00005 0.00009 0.00005 0.00008 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0.00002 0.00001 -0.00004 0.00000 0.00003 0.00002 -0.00006 0.00006 0.00007 0.00001 0.00014 0.00012 -0.00014 -0.00005 0.00000 -0.00009 -0.00009 -0.00010 -0.00001 0.00020 -0.00012 -0.00012 0.00005 0.00000 0.00009 0.00002 -0.00004 -0.00011 0.00005 -0.00002 -0.00002 -0.00006 0.00003 0.00008 -0.00003 0.00000 -0.00016 0.00010 -0.00006 0.00010 0.00004 -0.00001 -0.00002 0.00012 0.00022 -0.00022 -0.00017 0.00009 0.00013 0.00006 -0.00002 -0.00017 -0.00009 0.00010 0.00014 0.00003 -0.00017 0.00013 -0.00002 -0.00011 -0.00011 -0.00001 0.00012 -0.00013 0.00002 0.00011 -0.00026 -0.00008 -0.00033 0.00019 0.00026 0.00019 0.00019 0.00011 -0.00028 -0.00032 -0.00033 0.00041 0.00062 0.00032 0.00259 0.00281 0.00251 -0.00039 -0.00030 -0.00044 -0.00251 -0.00243 -0.00256 0.00010 -0.00010 0.00243 0.00223 -0.00059 -0.00040 -0.00017 -0.00008 -0.00050 -0.00001 0.00060 0.00052 -0.00031 -0.00037 -0.00035 -0.00038 -0.00044 -0.00041 -0.00042 -0.00047 -0.00045 0.00017 0.00008 0.00007 0.00016 0.00007 0.00005 0.00022 0.00013 0.00012 -0.00008 -0.00010 -0.00022 -0.00011 -0.00013 -0.00025 -0.00009 -0.00011 -0.00023 0.00024 0.00028 0.00024 0.00032 0.00037 0.00032 0.00039 0.00044 0.00039 0.00061 0.00095 0.00041 0.00075 0.00006 -0.00044 -0.00026 -0.00077 3.44644 3.54980 2.79019 2.80056 2.61464 2.61007 2.55697 2.58834 2.58252 2.92271 2.92321 2.09773 2.08998 2.92633 2.09188 2.09265 2.92095 2.09253 2.09151 2.07835 2.10105 2.10121 2.07819 2.71362 2.65481 2.06093 2.07080 2.07748 2.08179 2.07748 1.75840 1.99323 2.16723 2.12249 2.05785 1.98949 1.92756 1.90732 1.92536 1.90684 1.93051 1.86503 1.93588 1.93134 1.91484 1.90245 1.90186 1.87624 1.93554 1.91632 1.92969 1.90266 1.90349 1.87492 1.93651 1.92726 1.89779 1.92318 1.90498 1.87268 1.93541 1.89434 1.87724 1.90973 1.95267 1.89297 2.03950 2.16470 2.07899 2.04825 2.14981 2.08511 2.16560 2.01777 2.09982 2.07653 1.98047 2.22618 1.91829 1.84182 1.91890 1.93263 1.91826 1.93270 -0.00412 3.13708 -1.05171 -3.13620 1.06209 -0.98161 -3.11924 1.11367 2.18332 0.04569 -2.00458 0.98371 -1.11455 3.12392 -2.18056 2.00437 -0.04035 -3.13467 0.00671 0.03192 -3.10988 3.13982 -0.00157 3.14061 -0.00052 -0.00085 3.13872 -3.13942 0.00173 -0.94523 -3.05895 1.15679 1.15288 -0.96085 -3.02829 -3.08475 1.08471 -0.98273 0.94773 -1.15603 3.06143 -1.15066 3.02875 0.96303 3.08424 0.98047 -1.08525 0.94899 3.08899 -1.14200 3.07965 -1.06353 0.98866 -1.16072 0.97928 3.03147 -0.95145 1.13762 -3.04728 1.16040 -3.03371 -0.93543 -3.08053 -0.99145 1.10683 -3.13910 0.00760 0.00227 -3.13421 -0.00104 -3.14052 3.13564 -0.00384 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000075 0.000018 0.006762 0.001463 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.950258e-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 1 1 2 2 2 3 3 4 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 10 11 11 12 14 14 14 13 14 8 9 10 10 13 12 13 6 7 15 16 8 17 18 9 19 20 21 22 23 24 11 12 25 26 27 28 29 1.8236 1.8783 1.4766 1.482 1.3837 1.3812 1.3532 1.3696 1.3667 1.5467 1.5469 1.1101 1.106 1.5485 1.107 1.1074 1.5457 1.1073 1.1068 1.0998 1.1118 1.1119 1.0997 1.4359 1.4049 1.0906 1.0958 1.0994 1.1017 1.0994 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 13 8 8 9 10 12 6 6 6 7 7 15 5 5 5 8 8 17 5 5 5 9 9 19 2 2 2 6 6 21 2 2 2 7 7 23 2 2 3 10 10 12 4 4 11 1 1 3 1 1 1 27 27 28 1 2 2 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 14 9 10 10 13 13 7 15 16 15 16 16 8 17 18 17 18 18 9 19 20 19 20 20 6 21 22 21 22 22 7 23 24 23 24 24 3 11 11 12 25 25 11 26 26 3 4 4 27 28 29 28 29 29 100.7496 114.1921 124.1797 121.6168 117.9033 113.9897 110.4358 109.2802 110.3173 109.2602 110.6069 106.8594 110.9188 110.661 109.7106 108.9979 108.9703 107.5011 110.9076 109.7911 110.5666 109.0086 109.0601 107.4256 110.9554 110.4174 108.7232 110.2026 109.1573 107.2915 110.8832 108.5345 107.5594 109.429 111.8851 108.4535 116.8466 124.026 119.1274 117.349 123.1762 119.4743 124.0858 115.61 120.304 118.9838 113.4716 127.5446 109.9249 105.5331 109.964 110.7209 109.8933 110.7248 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 13 13 13 9 9 9 10 10 10 8 8 8 10 10 10 8 8 9 9 13 13 10 10 13 13 12 12 7 7 7 15 15 15 16 16 16 6 6 6 15 15 15 16 16 16 5 5 5 17 17 17 18 18 18 5 5 5 19 19 19 20 20 20 2 2 3 3 10 10 25 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 13 13 14 14 14 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 13 13 12 12 13 13 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 3 4 27 28 29 6 21 22 6 21 22 7 23 24 7 23 24 3 11 3 11 2 11 1 4 11 26 1 3 8 17 18 8 17 18 8 17 18 9 19 20 9 19 20 9 19 20 2 21 22 2 21 22 2 21 22 2 23 24 2 23 24 2 23 24 12 25 12 25 4 26 4 -0.2464 179.7348 -60.2424 -179.6725 60.8722 -56.2654 -178.7551 63.7903 124.9467 2.4571 -114.9975 56.3845 -63.8417 179.0124 -124.793 114.9808 -2.1651 -179.6087 0.3904 1.6897 -178.3112 179.9323 -0.0668 179.953 -0.0252 -0.0204 179.8363 -179.9102 0.0691 -54.1396 -175.244 66.2992 66.0769 -55.0275 -173.4843 -176.7192 62.1764 -56.2804 54.2915 -66.2407 175.4032 -65.9371 173.5308 55.1747 176.7014 56.1692 -62.1868 54.3777 176.9919 -65.4192 176.4573 -60.9285 56.6604 -66.4995 56.1147 173.7037 -54.5278 65.1647 -174.6099 66.4673 -173.8402 -53.6148 -176.5235 -56.831 63.3944 -179.8922 0.3809 0.1069 -179.62 -0.0632 -179.9135 179.6743 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 194.19209999999993 AuxInfo=1/0/N:14,5,6,7,11,12,8,9,10,13,4,3,2,1/E:(3,4)(7,8)/CRV:5.3,6.3,9.3,10.3,11.2,12.2/rA:29SNN2N2CCCCCC3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s2s6;s2s7;s2s3;s10;s4s11;s1s3s4;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.075459 0.000000 2.692222 2.388275 0.000000 2.631873 4.204041 2.436398 0.000000 6.959516 2.945443 4.547576 6.430048 0.000000 6.839720 2.510880 4.302129 5.739340 1.535014 0.000000 5.748280 2.510164 3.517512 5.697084 1.534493 2.533158 0.000000 6.389494 1.493856 3.713967 5.135459 2.532192 1.537901 2.936059 0.000000 5.232380 1.495241 2.791250 5.086740 2.534976 2.940090 1.537270 2.474430 0.000000 3.967400 1.403928 1.386512 2.806213 3.896513 3.283514 3.290932 2.485279 2.494081 0.000000 4.464237 2.475185 2.431573 2.419961 4.767932 3.747239 4.487819 2.936860 3.817454 1.423628 0.000000 3.896857 3.719971 2.773832 1.362753 5.969402 5.009053 5.536735 4.324116 4.910526 2.419631 1.395602 0.000000 1.757932 3.610058 1.358007 1.366551 5.758769 5.372578 4.776477 4.810924 4.149148 2.337794 2.707455 2.310092 0.000000 1.801638 4.973923 2.908162 4.069045 6.488679 6.757560 5.062047 6.390711 4.609573 4.282983 5.245801 5.111648 2.806130 0.000000 7.767139 3.402023 5.286882 7.269574 1.107123 2.176647 2.176262 2.850487 2.854579 4.585899 5.478779 6.761919 6.569121 7.174278 0.000000 7.464193 3.936463 5.247432 7.014596 1.106581 2.175647 2.175666 3.490086 3.492063 4.704573 5.494492 6.598502 6.364095 6.981287 1.768015 0.000000 7.891977 3.460850 5.355836 6.616313 2.180380 1.105678 3.492335 2.177264 3.933814 4.248629 4.487628 5.749174 6.376126 7.860823 2.475504 2.538050 0.000000 6.365690 2.821468 4.033331 5.162180 2.176594 1.108102 2.849684 2.178943 3.388595 3.109678 3.380414 4.462588 4.911889 6.475014 3.088250 2.470382 1.768532 0.000000 5.071237 2.818720 3.106436 5.108128 2.179650 2.852047 1.108947 3.386451 2.173820 3.115060 4.237861 5.085735 4.194355 4.511693 3.090854 2.475145 3.864996 2.723327 0.000000 6.226273 3.460123 4.264150 6.552329 2.180539 3.492793 1.105426 3.929778 2.176002 4.257872 5.528360 6.523663 5.503994 5.244303 2.476639 2.538393 4.332837 3.861834 1.767715 0.000000 6.588528 2.148059 4.020969 4.913840 3.503622 2.194503 3.956167 1.112088 3.439440 2.647329 2.518316 3.872122 4.889244 6.872963 3.858914 4.343439 2.528474 2.510340 4.235633 4.992820 0.000000 7.178025 2.107163 4.489823 6.046336 2.823456 2.192155 3.332212 1.113994 2.723001 3.340211 3.854990 5.245768 5.657257 7.019655 2.692626 3.845777 2.515267 3.105848 4.051402 4.136126 1.783228 0.000000 6.154323 2.107201 3.750185 5.999667 2.835458 3.345079 2.194657 2.727840 1.112407 3.343722 4.565071 5.739331 5.095582 5.425397 2.708251 3.856861 4.150339 4.060415 3.103560 2.516536 3.726442 2.501082 0.000000 4.474326 2.145966 2.390373 4.811658 3.505344 3.955578 2.192991 3.437831 1.114079 2.650886 4.068088 4.923663 3.679688 3.641112 3.867284 4.342695 4.993818 4.228852 2.494424 2.530409 4.277891 3.726612 1.787648 0.000000 5.548334 2.743730 3.418009 3.396634 4.774931 3.509279 4.827264 2.643445 4.208932 2.188672 1.084480 2.162044 3.791870 6.287808 5.386402 5.506822 4.017445 3.246646 4.725554 5.909983 1.860303 3.490229 4.795481 4.684680 0.000000 4.721288 4.641220 3.870153 2.089753 6.793916 5.684769 6.508925 5.025062 5.919668 3.431597 2.179445 1.097181 3.293201 6.092787 7.579840 7.380860 6.285019 5.088989 6.055141 7.528289 4.375903 5.927087 6.705608 5.995615 2.523847 0.000000 2.432950 4.614323 2.843335 4.321138 6.356078 6.647536 4.911732 6.092155 4.183921 4.113656 5.182878 5.218057 3.029718 1.097978 6.904523 6.985570 7.744158 6.534450 4.593480 5.064097 6.612833 6.577997 4.838271 3.123648 6.171959 6.234560 0.000000 2.377878 6.055190 3.998278 4.921026 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1S 2S 28 H 1S 2S 29 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 0.74103 1.22736 0.97744 1.00767 1.08944 0.80089 1.79982 1.78925 1.80802 0.21037 0.21154 0.20933 0.72221 0.59371 0.82322 0.59560 0.21846 0.84274 1.15928 0.83093 0.82440 0.75730 0.95056 0.93946 1.15432 0.08163 0.05880 0.35885 1.15964 0.83040 0.87346 0.74049 0.91945 1.12829 0.90988 -0.07244 0.29518 0.24894 1.15972 0.83038 0.88537 0.72897 1.10127 0.91943 0.91794 0.26497 -0.12019 0.28782 1.17428 0.81428 0.72377 0.61482 0.88489 0.85743 0.92249 0.12978 0.05792 0.21958 1.17427 0.81427 0.72493 0.60638 0.90269 0.88473 0.88143 0.15076 0.11308 0.12891 1.17427 0.81426 0.72482 0.60836 0.87871 0.90562 0.88516 0.10341 0.16192 0.13739 1.17433 0.81420 0.73091 0.65111 0.82309 0.88811 0.91733 0.10897 0.15300 0.16306 1.17432 0.81421 0.73145 0.64823 0.94255 0.77801 0.90934 0.17000 0.11019 0.14273 1.17443 0.81412 0.77878 0.25709 0.84308 0.91920 0.77949 -0.05901 0.06556 0.12829 1.17424 0.81418 0.74679 0.46697 0.91484 0.90630 0.84552 0.09294 0.08508 0.24480 1.17445 0.81411 0.77151 0.48556 0.87991 0.93785 0.75937 0.15419 0.12266 0.20516 1.17438 0.81423 0.77628 0.53050 0.87165 0.89635 0.80640 0.19666 0.13619 0.23924 1.17418 0.81434 0.72567 0.80676 0.93901 0.84036 0.95978 0.20067 0.15391 0.25523 0.51407 0.29162 0.51503 0.26256 0.51347 0.27971 0.51201 0.26707 0.51134 0.26002 0.51368 0.28180 0.51498 0.27792 0.51160 0.26614 0.51277 0.27648 0.50500 0.24213 0.51777 0.26770 0.51553 0.24047 0.50660 0.22162 0.50720 0.24315 0.50666 0.22233 5.6058 0.7811 1.1604 5.7777 -97.8657 -80.0893 -94.5786 -5.5519 -2.2669 -2.1748 -7.0212 10.7552 -3.7340 -5.5519 -2.2669 -2.1748 110.0048 -38.1401 40.7223 0.8890 4.0123 31.3266 24.8598 -8.5368 11.9064 4.5564 -3388.6576 -1146.0179 -428.7142 52.0701 -301.6235 83.1047 73.6102 -277.7371 97.8048 -694.1627 -619.4880 -282.0668 10.1718 -68.0186 34.5936 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 0 194.19209999999993 AuxInfo=1/0/N:14,5,6,7,11,12,8,9,10,13,4,3,2,1/E:(3,4)(7,8)/CRV:5.3,6.3,9.3,10.3,11.2,12.2/rA:29SNN2N2CCCCCC3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s2s6;s2s7;s2s3;s10;s4s11;s1s3s4;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.098058 0.000000 2.747378 2.355521 0.000000 2.679344 4.217352 2.439890 0.000000 7.527688 2.928998 4.967440 6.992676 0.000000 7.383378 2.492731 4.697444 6.311399 1.546727 0.000000 6.281358 2.493682 3.946692 6.195602 1.546940 2.540914 0.000000 6.493849 1.476555 3.750954 5.236218 2.549651 1.548545 2.950462 0.000000 5.243849 1.481971 2.784762 5.104083 2.547299 2.950387 1.545685 2.483929 0.000000 4.030083 1.383714 1.381177 2.835710 4.231677 3.630634 3.608948 2.527944 2.502184 0.000000 4.536721 2.490012 2.429042 2.450822 5.166961 4.186919 4.829543 3.016900 3.846732 1.435923 0.000000 3.946134 3.726835 2.753969 1.369623 6.467585 5.541095 5.958629 4.416433 4.923690 2.426794 1.404937 0.000000 1.823602 3.587903 1.353178 1.366734 6.264269 5.864142 5.254881 4.868238 4.137491 2.342655 2.714010 2.294769 0.000000 1.878281 4.887992 2.905961 4.122218 6.822114 7.065396 5.391575 6.364540 4.489957 4.266353 5.262331 5.137224 2.851526 0.000000 8.049765 3.345723 5.469744 7.551671 1.110095 2.181410 2.181337 2.836016 2.832657 4.725592 5.671812 7.009337 6.801129 7.262192 0.000000 8.306700 3.932069 5.844887 7.834324 1.105959 2.191672 2.195552 3.511685 3.511423 5.160708 6.046580 7.317047 7.108241 7.541612 1.779773 0.000000 8.408993 3.437569 5.698678 7.157249 2.196833 1.106995 3.507777 2.177042 3.944585 4.535919 4.881532 6.253073 6.825841 8.143877 2.496876 2.556224 0.000000 7.187532 2.789889 4.638094 6.052748 2.184956 1.107385 2.833107 2.176971 3.374549 3.630374 4.057682 5.298070 5.683120 6.992967 3.095908 2.504295 1.785788 0.000000 5.981449 2.789804 3.829298 5.923901 2.186121 2.833808 1.107307 3.373607 2.174904 3.606223 4.749504 5.754372 5.014542 5.188502 3.096571 2.509473 3.855565 2.677095 0.000000 6.700681 3.440110 4.621381 6.983170 2.195681 3.506912 1.106812 3.945491 2.175205 4.507669 5.812616 6.881831 5.915250 5.528943 2.496123 2.559311 4.359154 3.853385 1.784713 0.000000 6.654831 2.126676 4.008064 4.973631 3.504894 2.187189 3.945951 1.099785 3.429928 2.640453 2.555186 3.930470 4.900748 6.825962 3.840149 4.350312 2.519761 2.488615 4.189633 4.986331 0.000000 7.039185 2.114287 4.332452 5.875806 2.829735 2.182670 3.363344 1.111793 2.763340 3.202194 3.708874 5.076138 5.472118 6.805904 2.663516 3.842839 2.481978 3.091011 4.055830 4.171846 1.781147 0.000000 5.857797 2.116643 3.493981 5.751792 2.829121 3.362673 2.183772 2.762176 1.111907 3.179131 4.432165 5.536814 4.806231 5.020618 2.661526 3.844493 4.169606 4.056149 3.091865 2.485615 3.756235 2.575206 0.000000 4.342818 2.094949 2.238712 4.677291 3.514797 3.936088 2.205794 3.404076 1.099660 2.542793 3.978641 4.795664 3.520037 3.416736 3.854501 4.367896 4.977061 4.175738 2.496961 2.558919 4.214006 3.739738 1.794340 0.000000 5.625454 2.816753 3.436388 3.417838 5.133301 3.912802 5.124467 2.771000 4.290780 2.228289 1.090624 2.161285 3.803685 6.314812 5.590791 5.976527 4.388553 3.822101 5.112223 6.169348 1.960436 3.425824 4.779969 4.660940 0.000000 4.770668 4.648751 3.849260 2.091447 7.296110 6.222858 6.920613 5.116792 5.932702 3.433169 2.174475 1.095816 3.280002 6.129149 7.835296 8.116208 6.812082 5.935697 6.699059 7.884259 4.440556 5.753289 6.513149 5.870548 2.494500 0.000000 2.478724 4.517276 2.796304 4.324955 6.476714 6.778600 5.093779 5.967582 4.010935 4.049647 5.144421 5.188676 3.027210 1.099404 6.762792 7.284827 7.819906 6.878076 5.120561 5.182203 6.500788 6.244886 4.328777 2.964039 6.146856 6.213000 0.000000 2.418662 5.972931 3.999108 4.974353 7.777643 8.108387 6.300658 7.448762 5.482679 5.365337 6.323953 6.095238 3.802262 1.101684 8.200324 8.447432 9.193692 8.023610 6.076243 6.313161 7.926821 7.866403 5.958320 4.389258 7.387823 7.037748 1.810932 0.000000 2.479260 4.523869 2.802835 4.332791 6.142916 6.460305 4.672010 5.972565 4.029924 4.058042 5.154810 5.198534 3.033651 1.099406 6.689438 6.758338 7.561718 6.299578 4.324414 4.799639 6.493704 6.518462 4.725691 2.977334 6.159452 6.223952 1.799984 1.810977 0.000000 1.0966633 0.3577086 0.2794972 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= 175 175 175 175 175 MxSgAt= 29 MxSgA2= 29. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F 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= 7021 NPrTT= 34791 LenC2= 6453 LenP2D= 21370. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 2.02D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 173 173 173 173 173 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -951.279336099121 -951.324928242204 -0.045592143083 -951.521547634304 -0.196619392100 -951.522428977762 -0.000881343458 -951.541135392407 -0.018706414645 -951.543190713037 -0.002055320630 -951.543377334172 -0.000186621135 -951.543392166929 -0.000014832757 -951.543395647190 -0.000003480261 -951.543503999259 -0.000108352069 -951.543504182879 -0.000000183620 -951.543504304576 -0.000000121697 -951.543504573890 -0.000000269314 -951.543504587744 -0.000000013854 -951.543504588741 -0.000000000997 -951.543504588791 -0.000000000050 -951.543504588795 -0.000000000004 -951.543504588807 -0.000000000012 -951.543504589 18 9.480011126415e+02 -4.237323551928e+03 1.335530677450e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889722. IVT= 115796 IEndB= 115796 NGot= 939524096 MDV= 812501955 LenX= 812501955 LenY= 812469830 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.20548533e+00 3.07325393e-01 4.56525656e-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 29 16 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.034271447 -0.006259309 -0.014946607 0.000785941 -0.000515863 -0.017739733 0.008151009 -0.004094024 0.004529673 -0.008300109 -0.000000317 -0.002652460 0.006787332 0.002237620 -0.004926267 0.002485422 -0.004442662 -0.003832688 -0.001571642 0.004040576 -0.005008843 -0.002985832 -0.005120637 0.013024221 -0.009638751 0.006667689 0.010211807 -0.004015850 0.011447550 0.008613535 0.005929827 -0.003451885 0.001016683 -0.003707984 0.000823974 -0.003023391 0.018850631 -0.014162062 0.006745496 0.017194733 0.021057553 0.007376687 0.000041976 0.000021276 0.002355071 0.000371333 -0.000058509 -0.000168496 0.000766357 -0.000973391 0.001600206 -0.001838064 0.000525151 0.000647839 -0.000587134 -0.001400943 0.001586998 0.000269002 0.001352803 0.001554398 0.002777113 0.007703106 0.000690011 -0.000692250 -0.000362792 -0.003965803 0.000855054 -0.001403212 -0.002791093 0.004502532 -0.008557045 -0.000745964 -0.000330309 -0.004989354 0.000706988 0.000712428 0.001027079 0.000357437 -0.000416616 -0.000643826 0.002591608 -0.003849541 0.000233644 -0.001729946 0.001724836 -0.000702189 -0.002077368 0.034271447 0.007190450 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -951.551982506064 -951.551999674263 -0.000017168200 -951.551999615158 0.000000059105 -951.551999804451 -0.000000189293 -951.551999825132 -0.000000020681 -951.551999830630 -0.000000005498 -951.551999831046 -0.000000000416 -951.551999831037 0.000000000008 -951.551999831062 -0.000000000025 -951.551999831 9 9.477524499147e+02 -4.203204708612e+03 1.318630676539e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889722. IVT= 115796 IEndB= 115796 NGot= 939524096 MDV= 812501955 LenX= 812501955 LenY= 812469830 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= 15931 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 0.74108 1.22730 0.97831 1.00735 1.09097 0.83085 1.79689 1.78837 1.80950 0.21114 0.21209 0.20950 0.67949 0.57556 0.83651 0.56795 0.26764 0.90768 1.15913 0.83113 0.81378 0.71287 0.95858 0.95262 1.17749 0.07618 0.07186 0.38138 1.15961 0.83045 0.87120 0.72900 0.92636 1.12758 0.91587 -0.10498 0.29818 0.29810 1.15976 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0.27383 0.51286 0.28435 0.50820 0.21551 0.51449 0.26816 0.51639 0.24161 0.50619 0.22427 0.50641 0.25217 0.50630 0.22514 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 S N N N C C C C C C C C C C H H H H H H H H H H H H H H H 0.261805 -0.135020 -0.051370 0.019627 -0.403710 -0.372850 -0.376789 -0.384182 -0.407192 0.315870 -0.313317 -0.297432 -0.409105 -0.833940 0.191783 0.224915 0.203196 0.211269 0.212205 0.203135 0.209226 0.213921 0.202790 0.276291 0.217350 0.242002 0.269537 0.241425 0.268558 0.00000 2.47905236e+00 2.32033847e-01 4.50532630e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.3011 0.5898 1.1451 6.4314 -101.3802 -80.6763 -93.2284 -5.0218 -1.1101 -2.0229 -9.6186 11.0853 -1.4668 -5.0218 -1.1101 -2.0229 148.1281 -40.0793 32.6034 8.0280 3.1123 22.0217 29.5782 -9.5011 9.8858 3.0389 -3975.2915 -1177.1525 -269.9986 36.8073 -215.3647 71.5340 72.5260 -189.7635 96.8518 -785.4966 -682.3304 -267.9470 10.8740 -46.1412 32.5974 0 -951.5519998 4.865E-9 4.001E-5 -7.1511595,8.2416848,-1.0905253,-3.7335502,-0.8253097,-1.5039476 C01 [X(C10H15N3S1)] 2.4790524 0.2320338 0.4505326 @ -0.000028744 -0.000027025 -0.000007671 -0.000012778 -0.000024643 -0.000035311 -0.000111048 -0.000001263 -0.000033759 0.000004046 0.000111818 -0.000029601 -0.000061508 -0.000032838 0.000022232 0.000036075 0.000019736 0.000011434 0.000028819 0.000022766 0.000002072 -0.000055355 0.000019728 -0.000020641 0.000005155 -0.000030261 0.000052815 0.000132245 0.000031719 0.000045561 -0.000088603 -0.000018775 -0.000034698 0.000094250 -0.000058736 0.000053750 0.000067477 -0.000095154 0.000016333 0.000063821 0.000135007 0.000005132 -0.000005577 0.000001916 -0.000006330 0.000008722 0.000004616 0.000005897 -0.000000656 0.000015356 -0.000009763 0.000002402 -0.000002872 0.000006384 -0.000001089 0.000011487 -0.000005361 0.000000496 -0.000015892 -0.000000244 0.000005044 -0.000024494 0.000000750 0.000016933 0.000003501 0.000015452 0.000003440 0.000001632 -0.000002355 -0.000033518 0.000031283 -0.000025734 -0.000012585 0.000017585 0.000007858 -0.000004538 -0.000002208 -0.000018002 -0.000027117 -0.000027576 -0.000021101 0.000008073 -0.000035240 -0.000000973 -0.000033881 -0.000031173 0.000005874 194.19209999999993 AuxInfo=1/0/N:14,5,6,7,11,12,8,9,10,13,4,3,2,1/E:(3,4)(7,8)/CRV:5.3,6.3,9.3,10.3,11.2,12.2/rA:29SNN2N2CCCCCC3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s2s6;s2s7;s2s3;s10;s4s11;s1s3s4;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000295774 EM64L-G09RevD.01 18-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C10H15N3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 194.19209999999993 0 1 AuxInfo=1/0/N:14,5,6,7,11,12,8,9,10,13,4,3,2,1/E:(3,4)(7,8)/CRV:5.3,6.3,9.3,10.3,11.2,12.2/rA:29SNN2N2CCCCCC3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s2s6;s2s7;s2s3;s10;s4s11;s1s3s4;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26938.inp" -scrdir="/scratch/" chk=000295774-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 000295774 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 32 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000146 0.000053 0.060568 0.019621 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.124266e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 985.2695963731 178 408 178 56 56 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 194.19209999999993 AuxInfo=1/0/N:14,5,6,7,11,12,8,9,10,13,4,3,2,1/E:(3,4)(7,8)/CRV:5.3,6.3,9.3,10.3,11.2,12.2/rA:29SNN2N2CCCCCC3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s2s6;s2s7;s2s3;s10;s4s11;s1s3s4;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.098058 0.000000 2.747378 2.355522 0.000000 2.679344 4.217352 2.439891 0.000000 7.527688 2.928997 4.967441 6.992676 0.000000 7.383377 2.492730 4.697444 6.311399 1.546727 0.000000 6.281358 2.493682 3.946692 6.195602 1.546940 2.540913 0.000000 6.493849 1.476555 3.750954 5.236218 2.549652 1.548545 2.950462 0.000000 5.243849 1.481970 2.784762 5.104083 2.547300 2.950387 1.545685 2.483929 0.000000 4.030082 1.383715 1.381177 2.835710 4.231678 3.630635 3.608948 2.527944 2.502184 0.000000 4.536720 2.490013 2.429042 2.450822 5.166961 4.186919 4.829543 3.016900 3.846732 1.435923 0.000000 3.946135 3.726836 2.753969 1.369624 6.467585 5.541095 5.958629 4.416432 4.923690 2.426794 1.404937 0.000000 1.823602 3.587904 1.353178 1.366733 6.264269 5.864142 5.254881 4.868238 4.137491 2.342655 2.714009 2.294769 0.000000 1.878280 4.887992 2.905961 4.122218 6.822115 7.065396 5.391576 6.364540 4.489958 4.266353 5.262331 5.137224 2.851526 0.000000 8.049764 3.345723 5.469745 7.551671 1.110095 2.181410 2.181337 2.836016 2.832657 4.725593 5.671812 7.009337 6.801130 7.262193 0.000000 8.306700 3.932069 5.844887 7.834323 1.105959 2.191672 2.195551 3.511685 3.511422 5.160708 6.046580 7.317047 7.108241 7.541611 1.779774 0.000000 8.408992 3.437568 5.698678 7.157249 2.196833 1.106995 3.507776 2.177042 3.944585 4.535919 4.881532 6.253073 6.825841 8.143877 2.496876 2.556224 0.000000 7.187532 2.789889 4.638094 6.052749 2.184956 1.107386 2.833107 2.176972 3.374549 3.630374 4.057682 5.298070 5.683121 6.992967 3.095907 2.504295 1.785788 0.000000 5.981449 2.789804 3.829298 5.923902 2.186122 2.833809 1.107307 3.373608 2.174904 3.606223 4.749505 5.754372 5.014542 5.188502 3.096572 2.509473 3.855565 2.677095 0.000000 6.700680 3.440109 4.621381 6.983170 2.195681 3.506912 1.106812 3.945491 2.175204 4.507669 5.812616 6.881831 5.915250 5.528943 2.496123 2.559311 4.359154 3.853384 1.784713 0.000000 6.654831 2.126677 4.008064 4.973631 3.504894 2.187189 3.945951 1.099784 3.429928 2.640454 2.555186 3.930470 4.900748 6.825962 3.840149 4.350313 2.519760 2.488616 4.189634 4.986331 0.000000 7.039184 2.114286 4.332452 5.875805 2.829735 2.182669 3.363343 1.111793 2.763340 3.202193 3.708874 5.076138 5.472118 6.805904 2.663516 3.842839 2.481977 3.091010 4.055830 4.171845 1.781147 0.000000 5.857797 2.116643 3.493982 5.751792 2.829121 3.362673 2.183772 2.762177 1.111907 3.179131 4.432166 5.536814 4.806231 5.020619 2.661526 3.844493 4.169605 4.056149 3.091865 2.485614 3.756235 2.575206 0.000000 4.342817 2.094948 2.238712 4.677290 3.514798 3.936088 2.205795 3.404076 1.099660 2.542792 3.978641 4.795664 3.520037 3.416736 3.854501 4.367896 4.977060 4.175738 2.496961 2.558919 4.214006 3.739738 1.794340 0.000000 5.625453 2.816754 3.436389 3.417838 5.133301 3.912802 5.124467 2.771000 4.290780 2.228289 1.090625 2.161284 3.803685 6.314812 5.590791 5.976528 4.388553 3.822101 5.112223 6.169348 1.960436 3.425824 4.779970 4.660940 0.000000 4.770669 4.648751 3.849260 2.091446 7.296110 6.222858 6.920613 5.116792 5.932702 3.433169 2.174475 1.095816 3.280002 6.129149 7.835296 8.116208 6.812082 5.935697 6.699059 7.884258 4.440556 5.753289 6.513149 5.870547 2.494500 0.000000 2.478723 4.517276 2.796304 4.324956 6.476715 6.778600 5.093779 5.967582 4.010935 4.049647 5.144421 5.188677 3.027211 1.099404 6.762792 7.284826 7.819906 6.878076 5.120561 5.182202 6.500788 6.244886 4.328778 2.964038 6.146857 6.213001 0.000000 2.418661 5.972931 3.999107 4.974353 7.777643 8.108386 6.300658 7.448762 5.482678 5.365337 6.323953 6.095238 3.802262 1.101683 8.200324 8.447431 9.193691 8.023609 6.076242 6.313160 7.926821 7.866403 5.958321 4.389257 7.387823 7.037748 1.810932 0.000000 2.479260 4.523870 2.802835 4.332791 6.142917 6.460305 4.672011 5.972565 4.029924 4.058043 5.154810 5.198535 3.033652 1.099406 6.689439 6.758338 7.561718 6.299579 4.324415 4.799639 6.493705 6.518462 4.725692 2.977334 6.159452 6.223953 1.799984 1.810976 0.000000 C10H15N3S 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 0 194.19209999999993 AuxInfo=1/0/N:14,5,6,7,11,12,8,9,10,13,4,3,2,1/E:(3,4)(7,8)/CRV:5.3,6.3,9.3,10.3,11.2,12.2/rA:29SNN2N2CCCCCC3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s2s6;s2s7;s2s3;s10;s4s11;s1s3s4;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0966632 0.3577086 0.2794972 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= 7021 NPrTT= 34791 LenC2= 6453 LenP2D= 21370. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 2.02D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 173 173 173 173 173 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -951.291873779594 -951.330147041620 -0.038273262026 -951.527807546388 -0.197660504767 -951.528859519754 -0.001051973366 -951.549332763909 -0.020473244155 -951.551809550441 -0.002476786533 -951.551996239175 -0.000186688734 -951.552015650167 -0.000019410992 -951.552020222318 -0.000004572151 -951.552035537268 -0.000015314950 -951.552035489554 0.000000047714 -951.552035686829 -0.000000197276 -951.552035799788 -0.000000112959 -951.552035812847 -0.000000013059 -951.552035813367 -0.000000000520 -951.552035813366 0.000000000001 -951.552035813403 -0.000000000037 -951.552035813377 0.000000000025 -951.552035813 18 9.477522545327e+02 -4.203204275532e+03 1.318630388812e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=129890018. IVT= 116092 IEndB= 116092 NGot= 939524096 MDV= 812501659 LenX= 812501659 LenY= 812469534 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523624 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=129782520. 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 7.59D-15 1.11D-09 XBig12= 4.13D+02 1.25D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 7.59D-15 1.11D-09 XBig12= 1.69D+02 2.41D+00. 87 vectors produced by pass 2 Test12= 7.59D-15 1.11D-09 XBig12= 6.69D-01 8.23D-02. 87 vectors produced by pass 3 Test12= 7.59D-15 1.11D-09 XBig12= 6.18D-04 2.45D-03. 52 vectors produced by pass 4 Test12= 7.59D-15 1.11D-09 XBig12= 7.31D-08 5.21D-05. 9 vectors produced by pass 5 Test12= 7.59D-15 1.11D-09 XBig12= 7.42D-12 5.76D-07. 2 vectors produced by pass 6 Test12= 7.59D-15 1.11D-09 XBig12= 1.61D-15 6.60D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 411 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 150.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 203.302 -3.954 163.064 -7.881 -3.966 84.960 366.257 -0.167 299.613 -30.420 -14.049 141.686 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1495.300S 2018-04-18T04:26:54.000+02:00 -88.08197 -14.03519 -13.99497 -13.98740 -9.98993 -9.98133 -9.94584 -9.94098 -9.93069 -9.91015 -9.90968 -9.90927 -9.90576 -9.90386 -7.68309 -5.70641 -5.70086 -5.69267 -0.91318 -0.87428 -0.80278 -0.74548 -0.72132 -0.70252 -0.68667 -0.62892 -0.61053 -0.58124 -0.56342 -0.54323 -0.51518 -0.48543 -0.46787 -0.42417 -0.42217 -0.41518 -0.40589 -0.39982 -0.38487 -0.38117 -0.37719 -0.37096 -0.36350 -0.35286 -0.33512 -0.32008 -0.31430 -0.29469 -0.29338 -0.28696 -0.28451 -0.26713 -0.23776 -0.19630 -0.19423 -0.18205 -0.05356 -0.03847 0.01511 0.04592 0.07193 0.07906 0.08731 0.08897 0.09297 0.10401 0.10756 0.11009 0.12529 0.13972 0.14092 0.14968 0.15904 0.16646 0.17099 0.17624 0.17728 0.18229 0.18793 0.19286 0.20439 0.20743 0.21357 0.22896 0.24175 0.24711 0.25804 0.26798 0.27303 0.27729 0.28068 0.28731 0.29137 0.29972 0.31574 0.32475 0.32879 0.34300 0.34486 0.35864 0.37194 0.37755 0.38581 0.39846 0.40675 0.41399 0.42656 0.43091 0.44592 0.44900 0.46230 0.46852 0.48438 0.49605 0.51634 0.53722 0.55293 0.55460 0.58994 0.60527 0.62044 0.62249 0.63931 0.68021 0.69848 0.70230 0.75887 0.77974 0.79525 0.81497 0.82934 0.85555 0.87621 0.91107 0.92573 0.93595 0.94821 0.96814 0.97976 1.00781 1.02147 1.04054 1.06711 1.08011 1.09114 1.09729 1.10372 1.12955 1.14431 1.16048 1.18414 1.20183 1.26409 1.27603 1.30492 1.36507 1.43065 1.43520 1.44569 1.56167 5.13168 5.14191 5.21214 7.43262 22.36579 22.45170 22.48115 22.53476 22.55865 22.56839 22.59569 22.65049 22.65689 22.68696 31.51120 31.52265 31.58352 191.68528 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 S N N N C C C C C C C C C C H H H H H H H H H H H H H H H 0.261792 -0.135028 -0.051267 0.019594 -0.403592 -0.373115 -0.376954 -0.383878 -0.407268 0.315785 -0.313430 -0.297393 -0.409059 -0.833950 0.191781 0.224933 0.203221 0.211309 0.212252 0.203155 0.209159 0.213892 0.202801 0.276386 0.217351 0.242001 0.269530 0.241426 0.268567 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 S N N N C C C C C C C C C C 0.261792 -0.135028 -0.051267 0.019594 0.013121 0.041415 0.038453 0.039173 0.071918 0.315785 -0.096078 -0.055392 -0.409059 -0.054427 0.00000 -2.48225819e+00 -4.22172616e-01 2.51816629e-01 2.03301925e+02 -3.95354852e+00 1.63064168e+02 -7.88134570e+00 -3.96571187e+00 8.49601064e+01 -4.7831 0.0015 0.0019 0.0022 6.9918 12.3628 29.4780 42.7535 77.9576 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.3058 42.5064 77.9561 107.1020 128.4562 149.7888 171.0519 174.2452 248.3657 260.4263 320.9589 357.4474 383.7521 393.4281 433.5485 440.7982 485.2274 516.0666 577.0191 638.6719 662.4167 683.6730 754.8753 777.0156 795.6271 804.6165 837.3209 845.8837 902.1044 920.8857 947.2323 951.9107 955.8339 977.1128 988.7157 1019.1049 1048.6841 1085.7337 1087.6409 1122.9925 1143.2944 1153.7160 1177.4440 1229.1062 1252.5355 1264.5415 1270.7112 1275.2865 1326.9509 1327.9330 1337.7226 1344.1833 1347.6437 1350.6844 1358.1214 1372.3924 1435.4232 1442.7581 1454.4703 1456.7455 1463.8880 1467.4053 1469.4568 1479.8192 1516.4677 1561.9022 2946.1277 2949.3748 2969.2678 2987.2944 2988.4401 3016.9106 3038.9733 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