Gaussian 09 GINC-KIMIK2019 CBGUSER 000264929 EM64L-G09RevD.01 5-Mar-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 256.19699999999983 0 1 AuxInfo=1/0/N:16,17,10,14,15,9,12,11,13,18,8,5,6,7,2,3,4,1/CRV:5.3,7.3,8.3,9.3,10.3,15.1,16.1,17.1/rA:34SO1O1O1NNNNCCC3C3C3CC3CCC3HHHHHHHHHHHHHHHH/rB:;;;;;s6;;s5;s9;s2s9;s11;s3s5s12;s1s10;s6s12;s15;s1;s4s7s8;s9;s10;s10;s5;s14;s14;s16;s16;s16;s6;s17;s17;s17;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27325.inp" -scrdir="/scratch/" chk=000264929.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 000264929 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 32 16 16 16 14 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 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 0 0 0 0 2 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 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 (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 1 1 2 3 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 12 12 14 14 15 16 16 16 17 17 17 14 17 11 13 18 9 13 22 7 15 28 18 32 18 33 34 10 11 19 14 20 21 12 13 15 23 24 16 25 26 27 29 30 31 1.8245 1.8058 1.2146 1.217 1.214 1.4856 1.4122 1.0081 1.4039 1.3924 1.0525 1.4582 1.0357 1.4043 1.0165 1.0103 1.5357 1.5517 1.1212 1.5214 1.1155 1.1116 1.458 1.4766 1.3794 1.1055 1.1044 1.4833 1.1066 1.1188 1.0955 1.0991 1.0947 1.0948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 9 9 13 7 7 15 6 6 18 18 18 33 5 5 5 10 10 11 9 9 9 14 14 20 2 2 9 11 11 13 3 3 5 1 1 1 10 10 23 6 6 12 15 15 15 25 25 26 1 1 1 29 29 30 4 4 7 1 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 17 13 22 22 15 28 28 18 32 32 33 34 34 10 11 19 11 19 19 14 20 21 20 21 21 9 12 12 13 15 15 5 12 12 10 23 24 23 24 24 12 16 16 25 26 27 26 27 27 29 30 31 30 31 31 7 8 8 102.1452 112.9443 120.8906 123.453 124.4124 111.9788 119.4955 117.1401 111.2094 115.7283 115.9164 120.7714 113.8389 113.7705 102.5169 109.3319 111.1777 110.6218 109.0785 111.5481 108.4063 109.9613 110.4369 110.8489 105.4347 124.5648 127.2586 108.1736 108.6518 126.0961 125.2458 122.4709 130.0579 107.4628 106.0783 110.0707 109.9541 111.5968 111.9023 107.2612 117.695 119.1648 123.067 111.0271 111.3136 114.3559 105.0499 108.6442 105.9151 107.5778 112.067 112.0391 107.9933 107.9817 109.0122 123.3505 123.1316 113.5175 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 17 14 14 14 13 13 13 22 22 22 9 9 22 22 15 15 28 28 7 7 28 28 6 6 32 32 33 33 34 34 5 5 5 11 11 11 19 19 19 5 5 10 10 19 19 9 9 9 20 20 20 21 21 21 2 2 9 9 11 11 15 15 11 11 13 13 6 6 6 12 12 12 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 15 15 14 14 14 17 17 17 9 9 9 9 9 9 13 13 13 13 7 7 7 7 15 15 15 15 18 18 18 18 18 18 18 18 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 16 16 10 23 24 29 30 31 10 11 19 10 11 19 3 12 3 12 18 32 18 32 12 16 12 16 4 8 4 8 4 7 4 7 14 20 21 14 20 21 14 20 21 2 12 2 12 2 12 1 23 24 1 23 24 1 23 24 13 15 13 15 3 5 3 5 6 16 6 16 25 26 27 25 26 27 179.1494 58.2768 -59.676 179.9966 61.437 -61.4742 -116.229 3.9126 119.5523 45.7281 165.8696 -78.4907 175.6205 -5.3338 14.1969 -166.7573 62.6229 -73.6123 -94.3105 129.4544 -172.0318 10.9817 -16.7041 166.3094 1.8097 -177.9667 136.1 -43.6764 13.9822 -166.2409 158.3061 -21.917 -77.5714 160.6214 45.832 167.3029 45.4957 -69.2937 45.9488 -75.8584 169.3521 178.4567 -0.9618 -59.6188 120.9627 62.6338 -116.7847 179.2209 -60.8972 59.309 -60.1534 59.7285 179.9347 56.3231 176.205 -63.5888 178.5275 -2.3488 -2.0742 177.0495 -176.5759 4.476 4.2911 -174.657 9.0032 -174.137 -172.0134 4.8464 -75.6042 167.7428 47.7612 107.58 -9.073 -129.0547 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 176 204 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 34 34 34 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= 10440 NPrTT= 52428 LenC2= 8661 LenP2D= 27453. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 1.23D-03 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 176 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00118 0.00231 0.00288 0.00293 0.00389 0.00546 0.00621 0.00779 0.01025 0.01259 0.01266 0.01362 0.01472 0.01570 0.01683 0.01902 0.02513 0.02544 0.03627 0.04329 0.04396 0.04834 0.05077 0.05101 0.05288 0.05590 0.06293 0.07115 0.07215 0.07648 0.08268 0.09743 0.10244 0.11069 0.12140 0.13563 0.13914 0.14341 0.15377 0.15681 0.15975 0.15995 0.16000 0.16006 0.16018 0.16029 0.16070 0.16247 0.20292 0.21290 0.21976 0.22091 0.22612 0.23740 0.24587 0.24781 0.24957 0.25014 0.25125 0.25176 0.25393 0.26194 0.27049 0.27440 0.28917 0.30234 0.31453 0.31711 0.31992 0.32265 0.32407 0.32891 0.33074 0.33191 0.33560 0.33779 0.34200 0.34264 0.34282 0.34350 0.36374 0.36903 0.38927 0.41416 0.41890 0.44289 0.45033 0.45722 0.45900 0.46267 0.46650 0.47397 0.67362 0.80179 0.97379 0.97755 RFO step: Lambda=-1.21240834D-07. 1 2 3 0.00110703 0.00000124 0.00000000 0.00000323 0.00000317 0.00000317 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 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 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 3.57999 3.55652 2.42963 2.39721 2.38195 2.78277 2.64861 1.92612 2.63431 2.59673 1.97989 2.67559 1.93055 2.62836 1.92174 1.92326 2.92980 2.91813 2.09976 2.90536 2.09081 2.09033 2.73074 2.81173 2.66223 2.08957 2.08993 2.83966 2.09053 2.07932 2.08748 2.08088 2.08283 2.08264 1.72073 2.00512 2.16779 2.11013 2.14380 2.09466 2.03024 2.11149 2.03258 2.13257 2.03708 2.16818 2.07622 2.00486 1.77476 1.93804 1.95080 1.89940 1.89114 1.96024 1.87427 1.90456 1.92243 1.92094 1.87910 2.15877 2.22834 1.89606 1.90179 2.15836 2.22296 2.17222 2.26401 1.84691 1.90599 1.88906 1.87783 1.93768 1.94591 1.90556 2.03201 2.09182 2.15927 1.90381 1.91230 1.93873 1.90037 1.87495 1.93278 1.86059 1.92806 1.92851 1.90989 1.90993 1.92567 2.14297 2.15858 1.98140 -3.11594 1.05580 -1.00128 3.13970 1.06620 -1.06968 -2.12163 -0.01172 1.99704 1.03872 -3.13456 -1.12580 3.13682 0.00372 -0.02284 3.12724 1.32940 -1.93238 -1.62329 1.39811 -3.04974 0.07806 -0.09057 3.03723 -0.15457 3.00940 3.11420 -0.00502 -0.02220 3.09679 3.05587 -0.10833 -1.21827 2.94884 0.91674 3.05454 0.93847 -1.09364 0.96656 -1.14952 3.10157 -3.12089 0.01530 -0.97363 2.16257 1.11922 -2.02777 -3.11234 -1.03077 1.09813 -1.02411 1.05745 -3.09683 1.04515 3.12671 -1.02757 3.12175 -0.03304 -0.01417 3.11423 -3.12566 0.00683 0.02974 -3.12095 0.04970 -3.07751 -3.10759 0.04839 -1.24889 2.95557 0.81456 1.87786 -0.20088 -2.34188 0.00001 0.00001 -0.00004 -0.00001 0.00002 -0.00003 0.00001 0.00001 0.00001 0.00009 -0.00003 0.00001 0.00000 0.00003 -0.00001 0.00000 -0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00010 -0.00005 -0.00004 0.00005 -0.00003 -0.00003 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00004 -0.00004 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00004 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00005 0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00002 0.00001 -0.00001 -0.00003 -0.00001 -0.00003 -0.00001 0.00001 -0.00001 -0.00003 -0.00003 -0.00004 -0.00003 -0.00003 0.00000 0.00001 0.00000 0.00007 0.00003 -0.00002 0.00008 0.00001 0.00002 0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00003 0.00014 -0.00009 -0.00002 0.00010 0.00005 -0.00010 0.00002 -0.00009 -0.00002 -0.00004 0.00001 -0.00002 0.00000 0.00001 0.00004 -0.00001 -0.00002 0.00001 0.00002 0.00001 -0.00002 0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00003 -0.00003 0.00001 0.00002 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00002 0.00003 0.00000 -0.00003 0.00001 0.00006 0.00001 0.00003 -0.00008 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 0.00000 -0.00006 -0.00030 -0.00031 -0.00031 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00002 -0.00006 -0.00007 -0.00003 0.00019 -0.00019 0.00024 -0.00014 0.00044 0.00132 0.00023 0.00111 -0.00004 -0.00005 0.00016 0.00015 0.00020 0.00010 -0.00073 -0.00084 -0.00025 -0.00015 -0.00090 -0.00080 -0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00002 -0.00006 -0.00006 -0.00004 0.00020 0.00023 0.00016 0.00019 0.00021 0.00023 -0.00006 -0.00005 -0.00005 -0.00007 -0.00007 -0.00006 -0.00008 -0.00007 -0.00007 -0.00032 -0.00023 -0.00035 -0.00026 -0.00008 0.00033 -0.00017 0.00023 -0.00025 -0.00024 -0.00014 -0.00013 0.00027 0.00026 0.00032 0.00026 0.00025 0.00031 0.00012 0.00013 -0.00009 -0.00005 -0.00003 -0.00002 0.00003 0.00001 -0.00017 0.00015 -0.00013 -0.00010 -0.00002 0.00010 -0.00002 0.00000 -0.00006 0.00006 0.00001 -0.00005 0.00001 0.00001 0.00003 0.00003 -0.00006 0.00000 0.00001 -0.00002 0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00012 0.00005 -0.00007 0.00000 0.00029 -0.00014 0.00000 0.00012 0.00009 -0.00003 0.00002 -0.00006 -0.00003 0.00001 0.00000 0.00003 -0.00008 0.00002 0.00001 0.00003 0.00009 -0.00006 -0.00003 -0.00003 0.00001 -0.00001 0.00007 -0.00006 0.00007 0.00008 -0.00014 0.00009 -0.00003 -0.00007 0.00003 -0.00006 0.00000 0.00001 0.00002 0.00000 0.00004 0.00008 -0.00011 -0.00020 0.00004 0.00012 -0.00010 -0.00009 0.00022 -0.00004 -0.00003 -0.00003 0.00004 0.00004 0.00003 0.00000 -0.00010 0.00010 0.00031 0.00032 0.00035 0.00006 0.00005 0.00006 -0.00053 -0.00062 -0.00059 0.00068 0.00059 0.00062 -0.00015 0.00056 -0.00132 -0.00060 0.00007 0.00172 -0.00089 0.00076 -0.00105 -0.00034 -0.00014 0.00057 0.00032 0.00026 -0.00143 -0.00150 -0.00004 0.00003 -0.00138 -0.00131 0.00000 -0.00004 -0.00007 0.00004 0.00000 -0.00002 0.00007 0.00003 0.00000 0.00048 0.00042 0.00045 0.00039 0.00044 0.00038 -0.00042 -0.00046 -0.00044 -0.00030 -0.00035 -0.00033 -0.00033 -0.00038 -0.00036 -0.00019 0.00031 -0.00013 0.00037 0.00052 -0.00024 -0.00001 -0.00077 0.00005 -0.00070 0.00065 -0.00010 -0.00197 -0.00175 -0.00213 -0.00120 -0.00098 -0.00136 0.00009 0.00010 -0.00013 -0.00008 -0.00006 -0.00002 0.00004 0.00001 -0.00010 0.00018 -0.00015 -0.00003 -0.00001 0.00013 -0.00001 0.00000 -0.00008 0.00007 0.00002 -0.00006 0.00001 0.00002 0.00003 0.00003 -0.00007 0.00000 0.00001 -0.00004 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00011 0.00003 -0.00008 0.00003 0.00043 -0.00022 -0.00003 0.00024 0.00015 -0.00012 0.00006 -0.00014 -0.00003 -0.00003 0.00002 0.00001 -0.00008 0.00004 0.00004 0.00002 0.00008 -0.00005 -0.00001 -0.00002 -0.00001 0.00001 0.00005 -0.00006 0.00006 0.00007 -0.00012 0.00007 -0.00002 -0.00005 0.00002 -0.00005 -0.00001 0.00002 0.00003 -0.00001 0.00002 0.00010 -0.00011 -0.00022 0.00005 0.00017 -0.00009 -0.00006 0.00014 -0.00004 -0.00003 -0.00003 0.00004 0.00004 0.00003 0.00006 -0.00010 0.00004 0.00001 0.00001 0.00005 0.00005 0.00005 0.00005 -0.00054 -0.00064 -0.00057 0.00062 0.00052 0.00059 0.00004 0.00037 -0.00108 -0.00074 0.00051 0.00304 -0.00066 0.00187 -0.00109 -0.00038 0.00002 0.00072 0.00053 0.00036 -0.00217 -0.00234 -0.00029 -0.00011 -0.00229 -0.00211 -0.00001 -0.00006 -0.00006 0.00004 0.00000 -0.00001 0.00001 -0.00004 -0.00004 0.00068 0.00065 0.00062 0.00058 0.00064 0.00061 -0.00047 -0.00052 -0.00049 -0.00037 -0.00042 -0.00039 -0.00041 -0.00045 -0.00043 -0.00051 0.00008 -0.00048 0.00011 0.00045 0.00009 -0.00018 -0.00054 -0.00020 -0.00094 0.00050 -0.00023 -0.00170 -0.00149 -0.00181 -0.00094 -0.00073 -0.00105 3.58008 3.55662 2.42950 2.39712 2.38190 2.78275 2.64866 1.92613 2.63421 2.59691 1.97974 2.67557 1.93054 2.62849 1.92173 1.92326 2.92972 2.91819 2.09977 2.90530 2.09083 2.09035 2.73077 2.81176 2.66216 2.08957 2.08994 2.83961 2.09055 2.07931 2.08748 2.08087 2.08283 2.08263 1.72062 2.00514 2.16771 2.11016 2.14423 2.09444 2.03021 2.11173 2.03273 2.13245 2.03715 2.16805 2.07618 2.00483 1.77477 1.93805 1.95073 1.89944 1.89118 1.96026 1.87435 1.90451 1.92242 1.92092 1.87908 2.15878 2.22839 1.89600 1.90185 2.15842 2.22284 2.17229 2.26399 1.84686 1.90600 1.88901 1.87782 1.93770 1.94593 1.90555 2.03203 2.09192 2.15916 1.90358 1.91235 1.93891 1.90028 1.87489 1.93292 1.86054 1.92802 1.92848 1.90993 1.90997 1.92570 2.14303 2.15848 1.98144 -3.11593 1.05580 -1.00124 3.13975 1.06624 -1.06963 -2.12216 -0.01236 1.99647 1.03934 -3.13404 -1.12521 3.13686 0.00409 -0.02392 3.12650 1.32991 -1.92934 -1.62395 1.39998 -3.05083 0.07768 -0.09055 3.03795 -0.15404 3.00976 3.11203 -0.00736 -0.02249 3.09667 3.05359 -0.11044 -1.21829 2.94878 0.91668 3.05458 0.93846 -1.09364 0.96657 -1.14955 3.10153 -3.12021 0.01595 -0.97301 2.16315 1.11986 -2.02716 -3.11281 -1.03129 1.09763 -1.02448 1.05704 -3.09722 1.04474 3.12626 -1.02800 3.12123 -0.03296 -0.01465 3.11435 -3.12522 0.00692 0.02956 -3.12149 0.04950 -3.07845 -3.10708 0.04816 -1.25059 2.95408 0.81275 1.87691 -0.20161 -2.34293 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000096 0.000018 0.004929 0.001106 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.845722e-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 1 1 2 3 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 12 12 14 14 15 16 16 16 17 17 17 14 17 11 13 18 9 13 22 7 15 28 18 32 18 33 34 10 11 19 14 20 21 12 13 15 23 24 16 25 26 27 29 30 31 1.8944 1.882 1.2857 1.2685 1.2605 1.4726 1.4016 1.0193 1.394 1.3741 1.0477 1.4159 1.0216 1.3909 1.0169 1.0177 1.5504 1.5442 1.1111 1.5375 1.1064 1.1062 1.445 1.4879 1.4088 1.1058 1.1059 1.5027 1.1063 1.1003 1.1046 1.1012 1.1022 1.1021 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 9 9 13 7 7 15 6 6 18 18 18 33 5 5 5 10 10 11 9 9 9 14 14 20 2 2 9 11 11 13 3 3 5 1 1 1 10 10 23 6 6 12 15 15 15 25 25 26 1 1 1 29 29 30 4 4 7 1 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 17 13 22 22 15 28 28 18 32 32 33 34 34 10 11 19 11 19 19 14 20 21 20 21 21 9 12 12 13 15 15 5 12 12 10 23 24 23 24 24 12 16 16 25 26 27 26 27 27 29 30 31 30 31 31 7 8 8 98.5905 114.8847 124.2051 120.9014 122.8304 120.0152 116.324 120.9792 116.4581 122.1871 116.7163 124.2277 118.9584 114.87 101.6862 111.0414 111.7727 108.8277 108.3543 112.3135 107.3879 109.123 110.1471 110.0615 107.6643 123.6882 127.6744 108.6365 108.9644 123.6647 127.3659 124.4592 129.7183 105.8204 109.2051 108.2352 107.5916 111.021 111.4922 109.1803 116.4256 119.8523 123.7171 109.0802 109.5665 111.0812 108.8829 107.4268 110.7402 106.6037 110.4695 110.4957 109.4285 109.4307 110.3326 122.7832 123.6777 113.5258 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 17 17 17 14 14 14 13 13 13 22 22 22 9 9 22 22 15 15 28 28 7 7 28 28 6 6 32 32 33 33 34 34 5 5 5 11 11 11 19 19 19 5 5 10 10 19 19 9 9 9 20 20 20 21 21 21 2 2 9 9 11 11 15 15 11 11 13 13 6 6 6 12 12 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 15 14 14 14 17 17 17 9 9 9 9 9 9 13 13 13 13 7 7 7 7 15 15 15 15 18 18 18 18 18 18 18 18 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 16 10 23 24 29 30 31 10 11 19 10 11 19 3 12 3 12 18 32 18 32 12 16 12 16 4 8 4 8 4 7 4 7 14 20 21 14 20 21 14 20 21 2 12 2 12 2 12 1 23 24 1 23 24 1 23 24 13 15 13 15 3 5 3 5 6 16 6 16 25 26 27 25 26 -178.53 60.4927 -57.3693 179.8917 61.0885 -61.2882 -121.5603 -0.6715 114.4221 59.5141 -179.5972 -64.5035 179.7267 0.2131 -1.3088 179.1776 76.1688 -110.7174 -93.0079 80.106 -174.7372 4.4725 -5.1891 174.0206 -8.8562 172.4259 178.4304 -0.2876 -1.272 177.4328 175.0886 -6.2067 -69.8019 168.956 52.5251 175.0124 53.7703 -62.6607 55.3797 -65.8624 177.7066 -178.814 0.8767 -55.7847 123.906 64.1264 -116.1829 -178.3237 -59.0591 62.918 -58.677 60.5876 -177.4353 59.8826 179.1473 -58.8756 178.8629 -1.8928 -0.812 178.4324 -179.0873 0.3913 1.704 -178.8174 2.8476 -176.3283 -178.0516 2.7725 -71.5559 169.3415 46.6711 107.5932 -11.5094 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 256.19699999999983 AuxInfo=1/0/N:16,17,10,14,15,9,12,11,13,18,8,5,6,7,2,3,4,1/CRV:5.3,7.3,8.3,9.3,10.3,15.1,16.1,17.1/rA:34SO1O1O1NNNNCCC3C3C3CC3CCC3HHHHHHHHHHHHHHHH/rB:;;;;;s6;;s5;s9;s2s9;s11;s3s5s12;s1s10;s6s12;s15;s1;s4s7s8;s9;s10;s10;s5;s14;s14;s16;s16;s16;s6;s17;s17;s17;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.531002 0.000000 6.764441 4.723946 0.000000 9.971468 4.706340 5.539645 0.000000 4.788892 3.545577 2.306667 6.133443 0.000000 7.807219 2.780057 4.427657 2.776218 4.677629 0.000000 9.166976 4.031710 5.480758 2.355064 6.017575 1.403941 0.000000 11.454029 6.127008 7.129431 2.304150 7.953401 3.674812 2.394237 0.000000 4.102805 2.453817 3.566688 6.068009 1.485591 4.398918 5.789808 7.841215 0.000000 2.679719 3.068721 4.555452 7.305390 2.530695 5.250867 6.640992 8.864733 1.535676 0.000000 5.209976 1.214569 3.574491 4.761865 2.369343 2.892213 4.276635 6.379091 1.551656 2.547075 0.000000 6.177503 2.396934 2.444286 4.104307 2.329411 2.372089 3.691426 5.699865 2.438190 3.545484 1.458038 0.000000 5.922047 3.563892 1.217006 5.166762 1.412177 3.769044 5.002336 6.858636 2.415971 3.511606 2.383984 1.476618 0.000000 1.824452 4.422919 5.386353 8.574339 3.205700 6.704345 8.101641 10.268096 2.527711 1.521434 3.890997 4.831968 4.483049 0.000000 7.420563 3.009924 3.063017 3.088829 3.657322 1.392438 2.473772 4.419660 3.779625 4.809667 2.529464 1.379352 2.536493 6.167266 0.000000 8.538798 4.485670 2.968632 3.183693 4.404923 2.480343 2.921362 4.272268 4.920598 5.990868 3.890383 2.517033 3.042793 7.259087 1.483300 0.000000 1.805844 7.047762 7.898349 11.383117 5.870571 9.406232 10.788931 13.017023 5.351756 4.160497 6.663730 7.605914 7.153092 2.824187 8.920851 9.977883 0.000000 10.140472 4.829176 5.908213 1.213962 6.580676 2.442350 1.458179 1.404256 6.452693 7.521563 5.011218 4.347472 5.537952 8.899886 3.128822 3.217394 11.667988 0.000000 4.404895 2.818920 4.253422 6.246771 2.137016 4.971522 6.305190 8.184364 1.121193 2.197315 2.191346 3.161553 3.156361 2.689901 4.426556 5.561731 5.393520 6.786699 0.000000 2.860080 2.703148 5.370213 7.305537 3.444884 5.159999 6.490630 8.732426 2.164341 1.115480 2.657377 3.908278 4.247954 2.178130 5.018146 6.345162 4.448987 7.433899 2.624829 0.000000 2.828510 3.475961 4.303740 7.486254 2.698243 5.201422 6.564268 8.868535 2.181605 1.111574 2.871434 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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 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 0.74101 1.22741 0.97682 1.00927 1.07045 0.84605 1.78859 1.81139 1.79721 0.21223 0.20921 0.21151 0.57782 0.86219 0.68034 0.26958 0.91752 0.56805 1.13240 0.85928 0.96754 0.84093 1.26411 1.11601 1.04073 0.41299 0.22148 0.36269 1.13240 0.85929 0.96543 0.84199 1.26663 1.07564 1.08301 0.42912 0.21184 0.38863 1.13244 0.85925 0.97232 0.83337 1.27941 1.05442 1.08150 0.41474 0.37222 0.22015 1.15919 0.83114 0.82313 0.72577 0.98285 0.94401 1.17798 0.19911 0.10275 0.45876 1.15919 0.83110 0.82513 0.76610 0.88442 1.01591 1.17290 0.13032 0.18731 0.40903 1.15932 0.83101 0.83783 0.73621 0.84203 1.22722 0.97604 0.10271 0.47934 0.16857 1.15915 0.83127 0.82803 0.73665 0.95519 1.17557 1.00540 0.19150 0.51700 0.21444 1.17435 0.81402 0.72985 0.60432 0.90441 0.77343 0.91990 0.03760 0.00483 0.18812 1.17426 0.81422 0.72267 0.62300 0.84159 0.94436 0.88692 0.02179 0.20843 0.13121 1.17451 0.81369 0.78499 0.33487 0.90313 0.88646 0.72572 0.07326 0.08433 0.14170 1.17411 0.81397 0.73395 0.46300 0.89803 0.89875 0.89534 0.00490 -0.02602 0.27359 1.17448 0.81389 0.79114 0.18501 0.85524 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-1749.6664 -1674.3187 -253.8367 -8.0978 38.2390 82.4146 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 0 256.19699999999983 AuxInfo=1/0/N:16,17,10,14,15,9,12,11,13,18,8,5,6,7,2,3,4,1/CRV:5.3,7.3,8.3,9.3,10.3,15.1,16.1,17.1/rA:34SO1O1O1NNNNCCC3C3C3CC3CCC3HHHHHHHHHHHHHHHH/rB:;;;;;s6;;s5;s9;s2s9;s11;s3s5s12;s1s10;s6s12;s15;s1;s4s7s8;s9;s10;s10;s5;s14;s14;s16;s16;s16;s6;s17;s17;s17;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.675623 0.000000 6.998238 4.845043 0.000000 10.233231 4.782438 5.766549 0.000000 4.900362 3.583284 2.363404 6.329262 0.000000 7.917524 2.688983 4.503631 2.824507 4.633818 0.000000 9.251078 3.929059 5.540004 2.350770 5.973849 1.394014 0.000000 11.509157 5.981169 7.370160 2.338298 8.043693 3.647583 2.347616 0.000000 4.236271 2.498016 3.629759 6.210384 1.472579 4.334515 5.723608 7.833315 0.000000 2.805157 3.083482 4.697906 7.444668 2.548038 5.220421 6.591382 8.817553 1.550381 0.000000 5.357213 1.285703 3.626145 4.883910 2.339711 2.822151 4.206688 6.341920 1.544205 2.562093 0.000000 6.329603 2.451976 2.497062 4.286114 2.305511 2.365587 3.675203 5.782608 2.428766 3.579003 1.445046 0.000000 6.089971 3.639613 1.268546 5.377547 1.401586 3.790428 5.015357 7.018563 2.422792 3.582619 2.387361 1.487905 0.000000 1.894448 4.512341 5.425301 8.753019 3.174444 6.685132 8.069847 10.265548 2.564654 1.537452 3.933283 4.841197 4.478382 0.000000 7.581061 3.015970 3.156961 3.249353 3.676536 1.374133 2.430757 4.494430 3.787008 4.845604 2.515918 1.408794 2.596707 6.193115 0.000000 8.744784 4.516523 3.094001 3.354027 4.487180 2.490370 2.882522 4.439173 4.976861 6.077402 3.908303 2.567679 3.147207 7.320528 1.502681 0.000000 1.882029 7.229141 7.917319 11.611354 5.841644 9.479323 10.849300 13.076465 5.424671 4.261729 6.774678 7.661812 7.155501 2.862885 9.003014 10.074769 0.000000 10.282575 4.774890 6.109383 1.260476 6.683215 2.445365 1.415863 1.390868 6.490538 7.545652 5.028065 4.450865 5.689547 8.961194 3.218825 3.350650 11.794449 0.000000 4.516579 2.840720 4.281835 6.356111 2.139648 4.864734 6.207530 8.149331 1.111144 2.179503 2.167906 3.132355 3.136949 2.764589 4.414226 5.605406 5.482198 6.794657 0.000000 2.967780 2.745865 5.545230 7.438550 3.452599 5.197714 6.508020 8.680949 2.157095 1.106411 2.720787 3.998019 4.349376 2.181673 5.113343 6.482444 4.579244 7.469775 2.515664 0.000000 2.977701 3.387188 4.519401 7.585659 2.754907 5.124576 6.454214 8.764737 2.179656 1.106156 2.819582 3.547314 3.525304 2.180387 4.702595 5.834989 4.564971 7.543989 3.090931 1.786187 0.000000 4.812639 4.544483 2.648447 7.218441 1.019257 5.630330 6.952901 8.991197 2.212442 2.960242 3.332936 3.278717 2.114393 3.090213 4.607330 5.257311 5.450881 7.628529 2.647467 3.979673 3.173119 0.000000 2.474393 4.709622 5.909595 8.860649 3.569048 7.041139 8.417920 10.505411 2.822129 2.192280 4.227431 5.243800 4.927395 1.105752 6.603780 7.773012 2.999858 9.183409 2.564012 2.539944 3.105175 3.461128 0.000000 2.465458 5.124577 4.974238 9.004991 2.919835 7.000814 8.389514 10.590490 2.860001 2.198361 4.308169 4.924684 4.234408 1.105945 6.305490 7.255731 2.959369 9.260735 3.157535 3.110172 2.534810 2.513076 1.802595 0.000000 9.509911 4.974103 3.667399 2.658493 5.063467 2.866855 2.977588 4.004172 5.525320 6.773623 4.447676 3.195278 3.765209 7.981914 2.137448 1.106262 10.782799 2.942029 5.976998 7.135874 6.668721 5.810366 8.313019 7.932900 0.000000 8.523430 4.967096 2.242448 4.303249 4.081190 3.384215 3.955506 5.515420 4.875902 5.970158 4.108970 2.665807 2.679875 7.063094 2.139218 1.100329 9.723309 4.428756 5.550749 6.548956 5.681619 4.694568 7.561394 6.837105 1.795113 0.000000 9.291848 5.060251 3.926819 3.702754 5.343085 2.733866 2.731780 4.165880 5.767527 6.703547 4.610286 3.363370 4.022218 8.013136 2.161578 1.104647 10.715464 3.341527 6.482798 7.049492 6.324329 6.118962 8.550234 7.973479 1.782140 1.814344 0.000000 7.303766 1.815046 4.913165 3.353519 4.516447 1.047710 2.121831 4.225827 3.892251 4.658678 2.354114 2.488655 3.974883 6.141129 2.064652 3.421397 8.900538 3.068906 4.332426 4.457557 4.687621 5.535599 6.426717 6.602053 3.784563 4.199484 3.746974 0.000000 2.436997 8.044942 8.884711 12.540620 6.850653 10.313189 11.662256 13.912390 6.395698 5.122406 7.674244 8.586605 8.128912 3.837245 9.893982 10.980557 1.101154 12.661523 6.493631 5.327563 5.316582 6.483888 4.015832 3.979582 11.729236 10.643568 11.565095 9.710206 0.000000 2.491523 7.528483 7.511654 11.681731 5.614978 9.588828 10.969300 13.208397 5.482254 4.471049 6.898185 7.605447 6.901392 3.034741 8.964670 9.908151 1.102188 11.901358 5.611133 5.022140 4.669078 5.064710 3.300278 2.712345 10.625304 9.443988 10.564569 9.114328 1.798547 0.000000 2.491805 7.283744 8.183820 11.605456 5.997048 9.654385 11.029241 13.179577 5.483915 4.488005 6.876930 7.845600 7.371124 3.037040 9.210334 10.326211 1.102083 11.878691 5.316408 4.712887 5.024947 5.607637 2.756949 3.253575 10.944769 10.011327 11.041962 9.023586 1.798486 1.809296 0.000000 9.517970 4.408312 6.152028 3.268851 6.587644 2.063000 1.021603 2.548547 6.299655 6.983288 4.782160 4.314364 5.645270 8.499222 3.105903 3.480074 11.198081 2.142276 6.875841 6.845843 6.723939 7.566535 8.929481 8.846237 3.735712 4.509600 3.032858 2.647041 11.947049 11.344384 11.449274 0.000000 12.309971 6.728567 7.944771 2.550983 8.685822 4.481894 3.269572 1.016939 8.512034 9.583276 7.062387 6.483247 7.652799 10.993273 5.225250 5.056171 13.826465 2.059236 8.740233 9.457315 9.594232 9.606215 11.168637 11.302428 4.433774 6.087546 4.861415 5.038087 14.691983 13.947658 13.878202 3.560792 0.000000 11.709775 6.281759 7.874474 3.264195 8.517759 3.954952 2.571895 1.017744 8.256117 9.102810 6.728745 6.219443 7.501623 10.595175 4.913786 4.896322 13.353822 2.136062 8.654117 8.915028 8.961495 9.484718 10.902151 10.953372 4.644336 5.975589 4.430881 4.494945 14.137019 13.515348 13.514711 2.351193 1.752767 0.000000 0.9194550 0.1296384 0.1187628 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= 204 204 204 204 204 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 10440 NPrTT= 52428 LenC2= 8634 LenP2D= 27276. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 1.24D-03 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 204 204 204 204 204 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1231.83615944689 -1231.55602089532 0.280138551573 -1232.12029314444 -0.564272249117 -1232.18516489968 -0.064871755246 -1232.26411848678 -0.078953587099 -1232.28063938466 -0.016520897883 -1232.28374430352 -0.003104918856 -1232.28395000338 -0.000205699855 -1232.28397674418 -0.000026740810 -1232.28397806074 -0.000001316555 -1232.28419543792 -0.000217377179 -1232.28419552421 -0.000000086289 -1232.28419561647 -0.000000092261 -1232.28419578176 -0.000000165289 -1232.28419580984 -0.000000028084 -1232.28419581070 -0.000000000854 -1232.28419581072 -0.000000000021 -1232.28419581075 -0.000000000033 -1232.28419581 18 1.228169845841e+03 -5.736607445998e+03 1.856005551053e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063483. IVT= 166458 IEndB= 166458 NGot= 939524096 MDV= 643857434 LenX= 643857434 LenY= 643808593 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.07540489e+00 5.45290134e-01 6.56199715e-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 30 31 32 33 34 16 8 8 8 7 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 1 0.003765475 0.008556741 0.029596774 0.020721474 0.083605616 0.017536933 0.018887130 -0.073565101 0.003522253 -0.020722245 -0.006638239 -0.058688016 0.011088950 0.025703122 0.009116440 -0.006571159 0.019210024 -0.012442915 0.015014198 -0.017515271 0.004337224 -0.007304401 0.005337064 0.000714907 0.003124755 -0.007330243 -0.008044212 0.008290327 0.007683496 0.004615026 -0.015790663 -0.076906120 -0.018188114 -0.018062643 0.000533945 -0.006833328 -0.026697132 0.051817282 -0.011739086 0.002398961 -0.003636917 -0.012707978 0.009786830 0.014571166 0.012143495 0.001759012 -0.027238973 -0.008065285 -0.020660015 -0.001345051 -0.009294505 0.020843913 0.008361496 0.054210480 0.000871512 0.000598516 0.007751981 -0.001952725 -0.003339155 -0.004064008 -0.000106962 -0.000825399 -0.003715887 -0.004739121 -0.010528213 -0.002653528 0.001643779 0.001467136 0.000296641 -0.000210578 -0.002600771 0.000613802 0.001298205 0.004049766 0.002183528 0.000954774 0.011628481 0.002086266 0.004985805 0.003651219 0.005996331 -0.003744760 -0.018412427 0.004105911 -0.000958936 0.000541001 0.001585273 -0.000807649 -0.005631903 -0.001826831 -0.000051809 0.003622219 -0.004644350 0.003138092 0.007972349 -0.003525438 0.000485004 -0.005643015 -0.005369497 -0.000677398 0.002246157 0.011389714 0.083605616 0.019241576 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1232.31218463835 -1232.31220152739 -0.000016889035 -1232.31220056873 0.000000958658 -1232.31220174255 -0.000001173822 -1232.31220175556 -0.000000013006 -1232.31220176509 -0.000000009534 -1232.31220176583 -0.000000000742 -1232.31220176588 -0.000000000050 -1232.31220176588 0.000000000000 -1232.31220177 9 1.227372134524e+03 -5.703550933270e+03 1.839998642274e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063483. IVT= 166458 IEndB= 166458 NGot= 939524096 MDV= 643857434 LenX= 643857434 LenY= 643808593 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= 24310 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.072928 -18.755850 -18.745097 -18.725327 -14.075455 -14.075329 -14.038454 -14.018948 -10.049250 -9.997968 -9.989892 -9.985002 -9.954713 -9.929534 -9.917142 -9.910561 -9.910317 -9.896182 -7.673583 -5.697230 -5.692575 -5.681894 -0.988326 -0.949644 -0.935640 -0.932809 -0.856404 -0.853549 -0.801432 -0.739796 -0.715100 -0.695609 -0.676421 -0.640616 -0.613976 -0.576255 -0.566544 -0.540826 -0.535790 -0.529686 -0.521831 -0.509526 -0.475604 -0.464374 -0.433433 -0.420259 -0.408078 -0.402423 -0.392970 -0.390411 -0.381917 -0.376107 -0.372326 -0.367405 -0.366146 -0.354021 -0.352762 -0.337546 -0.333382 -0.328166 -0.313594 -0.312922 -0.297929 -0.273004 -0.253956 -0.243621 -0.231167 -0.217061 -0.212302 -0.205206 -0.193762 -0.184590 -0.088527 -0.033883 -0.011497 0.002477 0.011900 0.022898 0.065988 0.069052 0.071382 0.073954 0.090829 0.097474 0.105884 0.110868 0.123254 0.126057 0.132279 0.144301 0.147162 0.152832 0.156982 0.160080 0.164486 0.168794 0.173245 0.183473 0.191753 0.200412 0.208845 0.214443 0.220920 0.228471 0.236567 0.246923 0.257234 0.260667 0.266276 0.274883 0.280073 0.291657 0.294579 0.302717 0.308150 0.314066 0.318356 0.326609 0.334461 0.340792 0.346206 0.361694 0.370008 0.388661 0.396795 0.402420 0.415065 0.419626 0.425146 0.438047 0.450274 0.453285 0.465881 0.472919 0.477096 0.489829 0.490476 0.499314 0.513967 0.521937 0.538400 0.550333 0.561444 0.571771 0.579649 0.606834 0.615151 0.635403 0.653553 0.665745 0.693239 0.720939 0.736663 0.749385 0.763383 0.778465 0.780788 0.789252 0.797025 0.804202 0.822767 0.833789 0.854345 0.861999 0.871291 0.880032 0.892755 0.902149 0.929288 0.944368 0.954255 0.992952 0.995826 1.017952 1.032027 1.037465 1.040064 1.044311 1.060133 1.077045 1.096584 1.110166 1.127954 1.148634 1.156161 1.189276 1.217025 1.222470 1.245383 1.288882 1.322685 1.367303 1.399805 1.436361 1.501160 1.673392 1.683856 1.751135 5.147305 5.148618 5.240329 7.376589 22.325259 22.356835 22.505428 22.546630 22.562265 22.588440 22.625208 22.644768 22.658038 22.737717 31.391989 31.430919 31.480135 31.503164 41.538641 41.549613 41.588912 191.613600 121.096409 29.117559 29.117757 29.117755 22.046445 22.047226 22.046526 22.045457 15.961156 15.956844 15.956451 15.954612 15.957745 15.957647 15.957067 15.951273 15.957184 15.954300 18.393166 17.453132 17.460357 17.474476 2.192355 2.425641 2.413887 2.484088 2.055329 2.109260 1.950698 1.586086 1.817499 1.713622 1.554425 1.551955 1.696105 1.716543 1.715152 1.492991 1.602091 1.571731 1.578504 1.694994 1.630045 1.373268 1.344240 1.496326 1.154680 1.348364 1.216089 1.331100 1.223175 1.234935 1.588613 1.986999 2.123191 1.526044 1.358590 1.957053 1.486590 1.486269 1.206654 1.613344 1.700306 1.783822 1.845889 2.056076 2.366627 2.301951 2.028605 1.802694 2.369081 1.841946 1.897866 2.113663 2.326656 1.790282 1.567715 2.106882 1.371473 1.835525 1.776086 1.950694 1.323798 1.312408 1.570922 1.340145 1.435709 1.277948 1.481721 1.680367 1.580563 1.154142 1.472766 0.989518 1.492194 1.350613 1.176094 1.479741 1.536722 1.473848 1.927630 1.688112 1.612449 1.204772 1.486117 1.668884 1.265210 1.592088 1.679297 1.806092 1.501200 1.828277 1.946958 1.564962 1.704944 1.743798 2.063335 1.631697 1.904127 1.963654 1.696379 2.040318 2.231301 1.973333 1.943308 2.093547 2.070746 2.170809 2.132581 2.439550 2.390240 2.221172 2.164740 2.155246 2.606289 2.489910 2.516868 2.075133 2.366527 2.684427 2.367515 2.285326 2.283809 2.558565 2.089627 2.425631 2.609218 2.264672 2.221864 2.372518 2.227730 2.625142 2.641102 2.467255 2.612751 2.697203 2.672365 2.815514 2.636834 2.703181 2.706839 2.816433 2.836642 2.816852 2.860383 2.948315 2.788891 3.048571 2.827241 2.905510 3.016423 3.053372 2.934033 3.016185 2.729445 2.591990 2.624670 2.621934 2.751190 2.822710 2.657300 2.669338 2.845032 2.696407 2.671157 3.045227 3.074029 2.898299 2.881989 2.925677 3.035647 3.584755 3.342325 3.319939 3.715962 5.096063 5.155981 5.241410 13.843202 13.885484 13.877505 29.711474 57.405864 57.404661 57.411847 57.399545 57.400250 57.407634 57.398765 57.388750 57.376797 57.392738 80.088030 80.078150 80.061557 80.064379 105.846565 105.843434 105.842180 495.137217 1.227372134524D+03 PT3681.700S Mon Mar 5 19:50:58 2018 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 S O O O N 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 H 0.223361 -0.218154 -0.253977 -0.219819 -0.404685 -0.381419 -0.360285 -0.614199 -0.150827 -0.368446 0.077341 -0.129621 0.107631 -0.711801 0.384715 -0.841441 -0.879650 0.249141 0.240227 0.257546 0.238360 0.305124 0.262055 0.243149 0.286745 0.327626 0.220823 0.380094 0.259777 0.256336 0.257787 0.311605 0.334365 0.310514 0.00000 -14.07533 -14.03845 -14.01895 -10.04925 -9.99797 -9.98989 -9.98500 -9.95471 -9.92953 -9.91714 -9.91056 -9.91032 -9.89618 -7.67358 -5.69723 -5.69257 -5.68189 -0.98833 -0.94964 -0.93564 -0.93281 -0.85640 -0.85355 -0.80143 -0.73980 -0.71510 -0.69561 -0.67642 -0.64062 -0.61398 -0.57625 -0.56654 -0.54083 -0.53579 -0.52969 -0.52183 -0.50953 -0.47560 -0.46437 -0.43343 -0.42026 -0.40808 -0.40242 -0.39297 -0.39041 -0.38192 -0.37611 -0.37233 -0.36741 -0.36615 -0.35402 -0.35276 -0.33755 -0.33338 -0.32817 -0.31359 -0.31292 -0.29793 -0.27300 -0.25396 -0.24362 -0.23117 -0.21706 -0.21230 -0.20521 -0.19376 -0.18459 -0.08853 -0.03388 -0.01150 0.00248 0.01190 0.02290 0.06599 0.06905 0.07138 0.07395 0.09083 0.09747 0.10588 0.11087 0.12325 0.12606 0.13228 0.14430 0.14716 0.15283 0.15698 0.16008 0.16449 0.16879 0.17325 0.18347 0.19175 0.20041 0.20885 0.21444 0.22092 0.22847 0.23657 0.24692 0.25723 0.26067 0.26628 0.27488 0.28007 0.29166 0.29458 0.30272 0.30815 0.31407 0.31836 0.32661 0.33446 0.34079 0.34621 0.36169 0.37001 0.38866 0.39679 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 0.74105 1.22735 0.97767 1.00890 1.07348 0.87018 1.78758 1.80916 1.79816 0.21276 0.20989 0.21165 0.55877 0.82923 0.68756 0.30827 0.88600 0.63134 1.13250 0.85921 0.96814 0.87708 1.24643 1.08086 1.04797 0.42358 0.26486 0.38912 1.13250 0.85921 0.96984 0.86473 1.26934 1.03290 1.07899 0.44703 0.22962 0.40310 1.13252 0.85920 0.97427 0.84881 1.27616 1.07737 1.02973 0.44453 0.39552 0.23064 1.15915 0.83118 0.82026 0.72300 0.99124 0.95128 1.16989 0.21987 0.09943 0.44781 1.15914 0.83113 0.82414 0.75167 0.89015 1.03253 1.16730 0.13208 0.17246 0.39565 1.15908 0.83134 0.81892 0.69105 0.86523 1.26804 0.97696 0.11412 0.50398 0.16561 1.15907 0.83140 0.81987 0.71962 0.96163 1.19985 0.99413 0.20747 0.53581 0.20819 1.17434 0.81403 0.73152 0.59503 0.90138 0.77468 0.92567 0.03422 0.00279 0.18254 1.17428 0.81422 0.72472 0.62182 0.83356 0.94214 0.88934 0.01790 0.18228 0.13392 1.17456 0.81374 0.78109 0.37114 0.89587 0.86991 0.71866 0.05609 0.06616 0.15738 1.17414 0.81401 0.73307 0.47899 0.89213 0.89211 0.89294 -0.00983 -0.04562 0.27422 1.17454 0.81393 0.78874 0.21805 0.84719 0.88392 0.75717 0.16713 0.07807 0.17200 1.17435 0.81419 0.71484 0.79141 0.84155 0.92068 0.87011 0.08972 0.28575 0.19183 1.17458 0.81377 0.78355 0.33473 0.92191 0.86383 0.71120 -0.02498 -0.09338 0.13444 1.17412 0.81428 0.72198 0.72922 0.93201 0.89404 0.93367 0.20585 0.18200 0.19778 1.17428 0.81440 0.72204 0.81201 0.83876 0.93972 0.91298 0.17703 0.24122 0.21003 1.17453 0.81452 0.79867 0.11623 0.84358 0.77820 0.85840 0.10455 0.14316 0.06109 0.50909 0.24331 0.50716 0.24480 0.50922 0.25891 0.49084 0.19363 0.51053 0.23579 0.51177 0.24370 0.49903 0.21835 0.49830 0.18954 0.50548 0.27150 0.45593 0.15720 0.50614 0.23824 0.50776 0.23772 0.50778 0.23685 0.49319 0.19342 0.48588 0.16526 0.49305 0.19883 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 S O O O N 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 H 0.170998 -0.289769 -0.287270 -0.268730 -0.413102 -0.356251 -0.394330 -0.637030 -0.136212 -0.334175 0.095392 -0.096151 0.099264 -0.694438 0.380351 -0.784970 -0.842452 0.307058 0.247606 0.248047 0.231864 0.315522 0.253680 0.244530 0.282620 0.312162 0.223016 0.386872 0.255626 0.254518 0.255375 0.313391 0.348865 0.308125 0.00000 1.10973612e+00 6.48730840e-01 1.09172106e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.8207 1.6489 2.7749 4.2866 -63.5651 -132.1016 -112.4193 9.6467 31.4330 -0.7227 39.1303 -29.4063 -9.7240 9.6467 31.4330 -0.7227 279.8609 42.9115 -22.0383 72.7270 24.5495 29.6705 72.5042 9.0496 -5.2919 20.1034 -7133.9971 -1405.0071 -417.9982 644.9766 667.9185 312.0847 -151.6482 183.4405 -107.1907 -1842.8207 -1689.1284 -267.5973 17.3817 58.9096 124.6026 0 -1232.3122018 8.017E-9 2.685E-5 29.0924003,-21.8628292,-7.2295711,7.1720928,23.3696639,-0.5373388 C01 [X(C10H16N4O3S1)] 1.1097361 0.6487308 1.0917211 @ -0.000004641 0.000006606 0.000012305 -0.000027017 -0.000032888 -0.000011155 -0.000001806 0.000005490 0.000027232 0.000008628 0.000011027 -0.000027940 -0.000021362 0.000029383 0.000063178 0.000033609 0.000021839 0.000061270 -0.000042335 0.000053504 -0.000046134 0.000048097 -0.000034099 -0.000031315 -0.000025024 -0.000042256 -0.000052388 0.000033713 0.000010163 0.000002660 0.000032128 0.000044388 0.000065730 0.000012129 0.000022259 -0.000020212 0.000026106 -0.000025508 -0.000037315 0.000004141 -0.000005771 -0.000006846 -0.000040188 -0.000037971 -0.000091429 -0.000033905 -0.000057764 0.000048158 -0.000007908 -0.000002289 -0.000004806 -0.000007865 0.000002275 0.000084795 -0.000006198 -0.000002656 -0.000004469 -0.000008608 0.000003635 -0.000003617 -0.000002626 -0.000007100 -0.000000365 0.000000658 0.000001560 -0.000020980 -0.000000997 -0.000001607 -0.000000165 0.000001204 -0.000001865 0.000000630 -0.000018901 0.000001838 -0.000004897 -0.000002837 0.000011940 0.000000488 0.000026686 0.000022374 -0.000001941 0.000022581 -0.000025266 0.000002206 0.000002591 -0.000000388 0.000000490 0.000001046 0.000000604 -0.000000265 -0.000000096 -0.000005250 -0.000000707 0.000001956 -0.000002036 -0.000000107 -0.000003772 0.000010791 0.000008570 0.000000815 0.000025041 -0.000010661 256.19699999999983 AuxInfo=1/0/N:16,17,10,14,15,9,12,11,13,18,8,5,6,7,2,3,4,1/CRV:5.3,7.3,8.3,9.3,10.3,15.1,16.1,17.1/rA:34SO1O1O1NNNNCCC3C3C3CC3CCC3HHHHHHHHHHHHHHHH/rB:;;;;;s6;;s5;s9;s2s9;s11;s3s5s12;s1s10;s6s12;s15;s1;s4s7s8;s9;s10;s10;s5;s14;s14;s16;s16;s16;s6;s17;s17;s17;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000264929 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C10H16N4O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 256.19699999999983 0 1 AuxInfo=1/0/N:16,17,10,14,15,9,12,11,13,18,8,5,6,7,2,3,4,1/CRV:5.3,7.3,8.3,9.3,10.3,15.1,16.1,17.1/rA:34SO1O1O1NNNNCCC3C3C3CC3CCC3HHHHHHHHHHHHHHHH/rB:;;;;;s6;;s5;s9;s2s9;s11;s3s5s12;s1s10;s6s12;s15;s1;s4s7s8;s9;s10;s10;s5;s14;s14;s16;s16;s16;s6;s17;s17;s17;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12183.inp" -scrdir="/scratch/" chk=000264929-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 000264929 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 32 16 16 16 14 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 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 0 0 0 0 2 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 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 (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| 0.000115 0.000036 0.038243 0.013196 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.650285e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1403.8679576241 220 508 220 72 72 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 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 0 256.19699999999983 AuxInfo=1/0/N:16,17,10,14,15,9,12,11,13,18,8,5,6,7,2,3,4,1/CRV:5.3,7.3,8.3,9.3,10.3,15.1,16.1,17.1/rA:34SO1O1O1NNNNCCC3C3C3CC3CCC3HHHHHHHHHHHHHHHH/rB:;;;;;s6;;s5;s9;s2s9;s11;s3s5s12;s1s10;s6s12;s15;s1;s4s7s8;s9;s10;s10;s5;s14;s14;s16;s16;s16;s6;s17;s17;s17;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.675622 0.000000 6.998238 4.845042 0.000000 10.233231 4.782438 5.766550 0.000000 4.900361 3.583283 2.363405 6.329263 0.000000 7.917524 2.688983 4.503632 2.824507 4.633818 0.000000 9.251078 3.929060 5.540004 2.350770 5.973849 1.394014 0.000000 11.509157 5.981170 7.370160 2.338297 8.043694 3.647583 2.347616 0.000000 4.236271 2.498016 3.629759 6.210384 1.472578 4.334515 5.723608 7.833315 0.000000 2.805158 3.083481 4.697905 7.444668 2.548038 5.220421 6.591382 8.817553 1.550381 0.000000 5.357213 1.285702 3.626146 4.883910 2.339710 2.822152 4.206689 6.341921 1.544205 2.562092 0.000000 6.329603 2.451976 2.497061 4.286115 2.305511 2.365588 3.675204 5.782608 2.428766 3.579002 1.445046 0.000000 6.089971 3.639613 1.268546 5.377547 1.401587 3.790429 5.015357 7.018563 2.422792 3.582619 2.387362 1.487905 0.000000 1.894448 4.512341 5.425301 8.753019 3.174443 6.685132 8.069846 10.265547 2.564653 1.537452 3.933282 4.841197 4.478382 0.000000 7.581062 3.015971 3.156961 3.249353 3.676536 1.374133 2.430756 4.494430 3.787009 4.845603 2.515919 1.408794 2.596707 6.193115 0.000000 8.744783 4.516523 3.094001 3.354028 4.487180 2.490371 2.882522 4.439174 4.976860 6.077402 3.908303 2.567679 3.147206 7.320527 1.502680 0.000000 1.882028 7.229141 7.917319 11.611354 5.841644 9.479323 10.849300 13.076465 5.424671 4.261730 6.774677 7.661812 7.155501 2.862885 9.003015 10.074769 0.000000 10.282575 4.774890 6.109384 1.260476 6.683215 2.445366 1.415863 1.390868 6.490538 7.545652 5.028065 4.450866 5.689547 8.961194 3.218826 3.350651 11.794449 0.000000 4.516579 2.840720 4.281834 6.356111 2.139648 4.864735 6.207530 8.149331 1.111145 2.179503 2.167906 3.132354 3.136950 2.764589 4.414226 5.605406 5.482199 6.794657 0.000000 2.967781 2.745865 5.545230 7.438550 3.452598 5.197714 6.508020 8.680948 2.157095 1.106411 2.720786 3.998019 4.349376 2.181672 5.113343 6.482443 4.579244 7.469775 2.515664 0.000000 2.977702 3.387188 4.519401 7.585660 2.754907 5.124577 6.454214 8.764737 2.179656 1.106156 2.819582 3.547314 3.525304 2.180387 4.702595 5.834989 4.564971 7.543989 3.090932 1.786188 0.000000 4.812639 4.544482 2.648446 7.218441 1.019257 5.630330 6.952901 8.991196 2.212441 2.960242 3.332935 3.278716 2.114393 3.090213 4.607330 5.257311 5.450881 7.628529 2.647467 3.979673 3.173119 0.000000 2.474394 4.709621 5.909594 8.860649 3.569047 7.041139 8.417919 10.505411 2.822129 2.192280 4.227430 5.243800 4.927395 1.105753 6.603780 7.773012 2.999858 9.183408 2.564011 2.539945 3.105175 3.461128 0.000000 2.465457 5.124577 4.974238 9.004991 2.919835 7.000814 8.389514 10.590491 2.860002 2.198361 4.308169 4.924684 4.234409 1.105945 6.305490 7.255730 2.959369 9.260736 3.157535 3.110172 2.534809 2.513077 1.802595 0.000000 9.509911 4.974102 3.667399 2.658493 5.063467 2.866855 2.977587 4.004172 5.525320 6.773623 4.447676 3.195278 3.765209 7.981914 2.137448 1.106261 10.782799 2.942028 5.976998 7.135874 6.668721 5.810365 8.313018 7.932900 0.000000 8.523430 4.967096 2.242448 4.303249 4.081190 3.384215 3.955506 5.515420 4.875902 5.970157 4.108970 2.665807 2.679875 7.063094 2.139218 1.100329 9.723309 4.428756 5.550748 6.548956 5.681619 4.694567 7.561393 6.837106 1.795113 0.000000 9.291849 5.060251 3.926819 3.702754 5.343086 2.733867 2.731779 4.165880 5.767527 6.703546 4.610286 3.363370 4.022218 8.013136 2.161577 1.104647 10.715464 3.341528 6.482798 7.049491 6.324329 6.118961 8.550233 7.973479 1.782139 1.814344 0.000000 7.303766 1.815046 4.913166 3.353519 4.516448 1.047710 2.121831 4.225827 3.892251 4.658677 2.354115 2.488656 3.974884 6.141129 2.064653 3.421397 8.900538 3.068906 4.332426 4.457557 4.687622 5.535599 6.426717 6.602054 3.784563 4.199484 3.746974 0.000000 2.436997 8.044942 8.884711 12.540621 6.850653 10.313190 11.662256 13.912390 6.395698 5.122407 7.674244 8.586605 8.128913 3.837245 9.893983 10.980557 1.101154 12.661523 6.493632 5.327564 5.316583 6.483888 4.015833 3.979582 11.729236 10.643568 11.565095 9.710206 0.000000 2.491523 7.528483 7.511654 11.681731 5.614978 9.588828 10.969300 13.208397 5.482254 4.471050 6.898185 7.605447 6.901392 3.034741 8.964670 9.908151 1.102188 11.901358 5.611134 5.022141 4.669078 5.064711 3.300278 2.712345 10.625304 9.443988 10.564569 9.114329 1.798547 0.000000 2.491805 7.283744 8.183820 11.605456 5.997048 9.654385 11.029241 13.179577 5.483914 4.488006 6.876930 7.845600 7.371125 3.037040 9.210335 10.326210 1.102084 11.878691 5.316408 4.712887 5.024947 5.607638 2.756949 3.253575 10.944769 10.011327 11.041962 9.023586 1.798486 1.809296 0.000000 9.517971 4.408313 6.152028 3.268851 6.587644 2.063000 1.021603 2.548547 6.299655 6.983287 4.782160 4.314365 5.645270 8.499222 3.105903 3.480074 11.198081 2.142277 6.875841 6.845843 6.723939 7.566535 8.929481 8.846237 3.735711 4.509600 3.032858 2.647041 11.947050 11.344384 11.449274 0.000000 12.309971 6.728568 7.944771 2.550982 8.685822 4.481894 3.269572 1.016938 8.512034 9.583275 7.062387 6.483247 7.652799 10.993273 5.225250 5.056171 13.826465 2.059235 8.740233 9.457315 9.594232 9.606214 11.168636 11.302428 4.433774 6.087546 4.861415 5.038086 14.691983 13.947658 13.878202 3.560792 0.000000 11.709776 6.281759 7.874474 3.264194 8.517759 3.954952 2.571895 1.017744 8.256117 9.102810 6.728746 6.219443 7.501623 10.595175 4.913786 4.896322 13.353823 2.136062 8.654118 8.915028 8.961495 9.484717 10.902150 10.953372 4.644335 5.975589 4.430881 4.494944 14.137019 13.515349 13.514711 2.351193 1.752767 0.000000 C10H16N4O3S 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 0 256.19699999999983 AuxInfo=1/0/N:16,17,10,14,15,9,12,11,13,18,8,5,6,7,2,3,4,1/CRV:5.3,7.3,8.3,9.3,10.3,15.1,16.1,17.1/rA:34SO1O1O1NNNNCCC3C3C3CC3CCC3HHHHHHHHHHHHHHHH/rB:;;;;;s6;;s5;s9;s2s9;s11;s3s5s12;s1s10;s6s12;s15;s1;s4s7s8;s9;s10;s10;s5;s14;s14;s16;s16;s16;s6;s17;s17;s17;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9194550 0.1296384 0.1187628 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= 10440 NPrTT= 52428 LenC2= 8634 LenP2D= 27276. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 1.24D-03 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 204 204 204 204 204 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1231.85379617402 -1231.11918500584 0.734611168186 -1231.75114933871 -0.631964332877 -1230.10098566488 1.650163673833 -1232.26255252875 -2.161566863865 -1232.23578765838 0.026764870365 -1232.29582062466 -0.060032966278 -1232.31085054126 -0.015029916603 -1232.31187724983 -0.001026708567 -1232.31196533954 -0.000088089713 -1232.31199293791 -0.000027598371 -1232.31199482193 -0.000001884012 -1232.31218538276 -0.000190560835 -1232.31218549560 -0.000000112837 -1232.31218554481 -0.000000049213 -1232.31218569156 -0.000000146751 -1232.31218573359 -0.000000042028 -1232.31218573451 -0.000000000921 -1232.31218573459 -0.000000000079 -1232.31218573460 -0.000000000010 -1232.31218573460 -0.000000000004 -1232.31218573 21 1.227372262092e+03 -5.703551276549e+03 1.839998871098e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301063847. IVT= 166822 IEndB= 166822 NGot= 939524096 MDV= 643857070 LenX= 643857070 LenY= 643808229 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= 24310 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523532 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300907200. 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.07D-14 1.00D-09 XBig12= 4.10D+02 1.26D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.07D-14 1.00D-09 XBig12= 1.19D+02 2.19D+00. 102 vectors produced by pass 2 Test12= 1.07D-14 1.00D-09 XBig12= 3.38D-01 5.02D-02. 102 vectors produced by pass 3 Test12= 1.07D-14 1.00D-09 XBig12= 3.41D-04 1.68D-03. 74 vectors produced by pass 4 Test12= 1.07D-14 1.00D-09 XBig12= 5.04D-08 1.92D-05. 9 vectors produced by pass 5 Test12= 1.07D-14 1.00D-09 XBig12= 3.88D-12 2.75D-07. 3 vectors produced by pass 6 Test12= 1.07D-14 1.00D-09 XBig12= 1.23D-15 3.95D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 494 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 175.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 264.376 -4.444 148.503 -16.368 5.389 112.818 382.393 2.133 305.037 -45.073 13.291 212.657 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2107.100S Mon Mar 5 19:59:56 2018 -88.07293 -18.75584 -18.74509 -18.72533 -14.07545 -14.07533 -14.03845 -14.01895 -10.04925 -9.99796 -9.98989 -9.98500 -9.95471 -9.92953 -9.91714 -9.91055 -9.91031 -9.89618 -7.67358 -5.69723 -5.69258 -5.68190 -0.98833 -0.94964 -0.93564 -0.93281 -0.85640 -0.85355 -0.80143 -0.73980 -0.71510 -0.69561 -0.67642 -0.64062 -0.61397 -0.57625 -0.56654 -0.54083 -0.53579 -0.52968 -0.52183 -0.50952 -0.47560 -0.46437 -0.43343 -0.42026 -0.40808 -0.40242 -0.39297 -0.39041 -0.38192 -0.37611 -0.37232 -0.36740 -0.36614 -0.35402 -0.35276 -0.33755 -0.33338 -0.32817 -0.31359 -0.31292 -0.29793 -0.27300 -0.25395 -0.24362 -0.23116 -0.21706 -0.21230 -0.20520 -0.19376 -0.18459 -0.08852 -0.03388 -0.01150 0.00248 0.01190 0.02290 0.06599 0.06905 0.07138 0.07396 0.09083 0.09748 0.10589 0.11087 0.12326 0.12606 0.13229 0.14429 0.14717 0.15284 0.15699 0.16009 0.16448 0.16880 0.17324 0.18348 0.19177 0.20042 0.20886 0.21444 0.22093 0.22849 0.23657 0.24693 0.25724 0.26065 0.26628 0.27489 0.28005 0.29167 0.29457 0.30274 0.30816 0.31409 0.31837 0.32661 0.33448 0.34079 0.34619 0.36172 0.37001 0.38868 0.39677 0.40243 0.41506 0.41964 0.42513 0.43807 0.45028 0.45329 0.46586 0.47294 0.47707 0.48982 0.49050 0.49934 0.51399 0.52194 0.53841 0.55034 0.56144 0.57177 0.57964 0.60684 0.61514 0.63540 0.65356 0.66574 0.69323 0.72094 0.73665 0.74938 0.76340 0.77848 0.78082 0.78925 0.79701 0.80422 0.82277 0.83379 0.85436 0.86201 0.87130 0.88005 0.89276 0.90215 0.92929 0.94437 0.95426 0.99295 0.99583 1.01795 1.03205 1.03746 1.04008 1.04431 1.06009 1.07706 1.09658 1.11017 1.12796 1.14863 1.15616 1.18928 1.21704 1.22246 1.24539 1.28891 1.32271 1.36733 1.39981 1.43634 1.50116 1.67339 1.68387 1.75113 5.14732 5.14863 5.24036 7.37660 22.32526 22.35684 22.50543 22.54663 22.56227 22.58844 22.62521 22.64477 22.65804 22.73773 31.39199 31.43092 31.48014 31.50317 41.53864 41.54962 41.58891 191.61360 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 S O O O N 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 H 0.171023 -0.289738 -0.287251 -0.268713 -0.413194 -0.356088 -0.394373 -0.637052 -0.136111 -0.334181 0.095202 -0.095781 0.099159 -0.694446 0.380192 -0.784951 -0.842476 0.307025 0.247601 0.248028 0.231858 0.315536 0.253674 0.244528 0.282611 0.312167 0.223004 0.386843 0.255627 0.254521 0.255375 0.313393 0.348860 0.308127 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 S O O O N N N N C C C C C C C C C C 0.171023 -0.289738 -0.287251 -0.268713 -0.097657 0.030755 -0.080980 0.019935 0.111489 0.145705 0.095202 -0.095781 0.099159 -0.196244 0.380192 0.032831 -0.076952 0.307025 0.00000 1.05411720e+00 -9.97423175e-01 -8.58884648e-01 2.64375976e+02 -4.44359139e+00 1.48502804e+02 -1.63683450e+01 5.38867708e+00 1.12818029e+02 -9.6695 -3.0373 -0.0010 0.0011 0.0015 1.3889 18.6220 26.7044 36.7177 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.5884 26.6976 36.7047 53.2490 54.7652 66.9379 89.5257 103.9572 118.6243 136.8104 154.6855 156.9239 163.1636 192.7719 215.1325 225.3833 230.1392 279.0630 310.2955 315.1130 329.4699 370.5115 421.1951 442.7211 466.3669 490.4334 495.9083 505.7756 551.8578 582.4412 610.5871 643.3087 664.8592 668.4566 693.5273 710.2758 729.7096 747.7385 776.7197 795.6747 877.2623 888.1798 908.4836 958.6085 968.3817 977.9368 1019.3122 1039.7714 1045.2184 1051.5365 1063.7277 1070.3068 1099.4219 1151.9650 1188.8942 1213.3704 1243.5066 1253.2786 1270.9233 1279.4286 1307.0795 1322.7166 1331.1243 1349.0826 1369.0967 1391.0480 1405.2827 1447.2313 1449.9639 1450.8778 1457.9874 1460.9681 1465.2718 1478.5306 1498.5360 1579.5883 1605.4831 1635.0417 1646.3328 1672.3148 2958.9068 2984.7217 2986.9099 2998.9439 3002.6397 3048.4092 3069.1449 3076.2202 3110.2378 3113.8003 3122.1518 3128.4156 3524.9397 3543.8379 3586.7552 3695.5987 3.6584 5.3897 6.5726 6.6813 4.6999 5.4316 2.4772 2.7643 3.8073 3.2870 4.4660 1.1336 1.2152 2.3512 3.6690 4.9189 1.9750 6.6024 3.4821 4.8695 4.7964 6.1116 5.1187 3.5772 1.2410 1.3692 1.1307 2.6126 3.3883 7.6476 4.1378 5.1933 6.6959 5.9291 5.1635 8.0071 5.7143 4.8921 1.8999 2.2377 1.4628 2.2161 2.5205 1.7505 1.5144 1.3949 2.1093 2.4689 2.2066 1.5990 2.3958 2.2997 2.5026 1.2811 1.8849 2.6735 1.7824 4.7233 1.4099 1.4336 2.1416 1.5059 1.3143 1.1835 1.9071 1.3939 2.3935 1.1582 1.0533 1.0863 1.9179 1.0552 1.0912 1.0958 3.1561 6.0269 1.2481 2.7042 5.6518 4.8912 1.0824 1.0369 1.0559 1.0300 1.0582 1.1057 1.0959 1.1063 1.1058 1.1017 1.0873 1.1021 1.0761 1.0478 1.0791 1.1041 0.0007 0.0023 0.0052 0.0112 0.0083 0.0143 0.0117 0.0176 0.0316 0.0362 0.0630 0.0164 0.0191 0.0515 0.1000 0.1472 0.0616 0.3029 0.1975 0.2849 0.3068 0.4943 0.5350 0.4131 0.1590 0.1940 0.1638 0.3938 0.6080 1.5285 0.9089 1.2663 1.7439 1.5609 1.4633 2.3800 1.7927 1.6116 0.6753 0.8347 0.6633 1.0300 1.2257 0.9477 0.8367 0.7860 1.2912 1.5726 1.4203 1.0417 1.5972 1.5521 1.7823 1.0017 1.5697 2.3191 1.6238 4.3711 1.3417 1.3827 2.1557 1.5523 1.3721 1.2691 2.1061 1.5891 2.7849 1.4292 1.3048 1.3473 2.4020 1.3269 1.3803 1.4113 4.1758 8.8600 1.8954 4.2594 9.0256 8.0594 5.5833 5.4427 5.5505 5.4577 5.6214 6.0540 6.0820 6.1684 6.3023 6.2934 6.2447 6.3553 7.8781 7.7532 8.1789 8.8845 2.6387 5.0270 2.2432 1.5762 16.5762 1.1131 0.9100 3.9128 1.7814 0.2525 0.9178 0.5041 0.8909 4.4770 10.0443 1.5589 5.0064 14.0725 5.9248 1.7763 17.0074 13.6232 22.0330 22.9169 319.8899 88.0168 136.7210 20.6211 1.7418 1.6874 11.4738 21.6785 1.9116 8.1439 3.2271 15.0278 1.8578 10.1021 2.8408 17.7347 78.6791 31.8922 47.6066 16.3118 8.5071 13.1602 3.2997 0.5497 7.2026 6.7768 18.7967 48.4628 7.9419 7.2545 70.8381 4.3037 65.9435 70.3892 10.9174 17.9766 377.9321 24.7199 12.9664 0.7697 27.4328 130.3021 15.2992 124.5535 16.6404 5.8943 221.2378 7.8882 9.5478 52.9286 61.5049 237.9494 114.3330 335.3508 590.6972 256.6222 22.0326 11.3437 27.9887 42.1554 12.3495 5.4510 11.0143 37.7714 23.2005 5.1075 124.4914 11.5242 26.6794 49.4164 35.3857 45.7911 16 8 8 8 7 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 1 0.03 -0.05 0.02 0.01 -0.02 0.11 -0.04 -0.03 0.03 0.07 0.05 -0.07 -0.02 -0.03 0.06 -0.01 -0.01 0.04 -0.02 -0.01 -0.01 0.01 0.03 -0.12 0.00 -0.03 0.08 0.01 -0.04 0.07 0.00 -0.02 0.09 -0.02 -0.02 0.05 -0.02 -0.02 0.05 0.00 0.00 0.00 -0.02 -0.01 0.02 -0.04 -0.01 -0.03 0.01 0.22 -0.28 0.02 0.03 -0.07 -0.01 -0.02 0.08 -0.01 -0.04 0.12 0.05 -0.09 0.07 -0.02 -0.03 0.07 -0.04 0.08 0.02 0.02 -0.01 -0.08 -0.01 0.00 -0.06 -0.05 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