Gaussian 09 GINC-KIMIK2026 CBGUSER 000295846 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 256.23829999999987 0 1 AuxInfo=1/0/N:18,13,19,16,17,14,15,5,12,9,7,10,6,8,11,4,3,2,1/E:(4,5)(6,7)/CRV:1.3,3.3,4.3,5.3,6.3,7.3,9.3,11.3,12.3,13.3,14.3,15.3,16.2,18.1/rA:35SO1NN2CC3C3C3CC3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s2s3s6;s1;s9;s1s3s4;s4s6;s7;s10;s10;s14;s15;s7;s16s17;s5;s5;s9;s9;s12;s3;s13;s13;s13;s14;s15;s16;s17;s18;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4016.inp" -scrdir="/scratch/" chk=000295846.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 000295846 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 32 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 3 3 3 4 4 5 5 5 5 6 6 7 7 9 9 9 10 10 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 9 11 8 8 11 25 11 12 6 7 20 21 8 12 13 18 10 22 23 14 15 24 26 27 28 16 29 17 30 19 31 19 32 33 34 35 1.8237 1.7618 1.2129 1.4542 1.3908 1.026 1.3271 1.3974 1.4982 1.5153 1.116 1.1086 1.4645 1.3685 1.4961 1.3342 1.4914 1.11 1.11 1.4044 1.4044 1.0968 1.0983 1.098 1.0984 1.3971 1.0894 1.3971 1.0893 1.3986 1.0893 1.3986 1.0893 1.0833 1.0774 1.0887 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 9 8 8 11 11 6 6 6 7 7 20 5 5 8 5 5 13 2 2 3 1 1 1 10 10 22 9 9 14 1 1 3 4 4 6 7 7 7 26 26 27 10 10 16 10 10 17 14 14 19 15 15 19 7 7 33 16 16 17 1 3 3 3 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 11 11 25 25 12 7 20 21 20 21 21 8 12 12 13 18 18 3 6 6 10 22 23 22 23 23 14 15 15 3 4 4 6 24 24 26 27 28 27 28 28 16 29 29 17 30 30 19 31 31 19 32 32 33 34 34 17 35 35 103.7024 120.5221 117.8111 121.6651 117.6923 110.6327 109.7754 110.6475 109.4528 111.132 105.0494 116.6179 122.9118 120.4565 115.5028 121.2937 123.2035 116.0571 129.8145 114.1255 103.6862 110.4702 110.471 113.4291 113.4201 105.4661 120.1492 120.1521 119.6987 115.8626 120.088 124.0492 123.1523 114.0917 122.7559 111.315 111.3079 112.3123 107.6654 106.9626 107.0124 119.9949 120.1536 119.8514 119.9951 120.1549 119.85 120.2085 119.8198 119.9718 120.2084 119.8192 119.9724 122.932 123.9992 113.0677 119.8943 120.0519 120.0538 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 11 11 11 9 9 11 11 25 25 8 8 25 25 12 12 11 11 7 7 20 20 21 21 6 6 20 20 21 21 5 5 12 12 5 5 8 8 5 5 5 18 18 18 5 5 13 13 1 1 22 22 23 23 9 9 15 15 9 9 14 14 10 10 29 29 10 10 30 30 14 14 31 31 15 15 32 32 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 9 9 9 11 11 8 8 8 8 11 11 11 11 11 11 12 12 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 12 12 12 12 13 13 13 13 13 13 18 18 18 18 10 10 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 10 22 23 3 4 2 6 2 6 1 4 1 4 1 3 6 24 8 12 8 12 8 12 13 18 13 18 13 18 2 3 2 3 4 24 4 24 26 27 28 26 27 28 33 34 33 34 14 15 14 15 14 15 16 29 16 29 17 30 17 30 19 31 19 31 19 32 19 32 17 35 17 35 16 35 16 35 -179.9395 58.2089 -58.0982 179.6232 -0.5403 -179.3863 0.0581 1.0802 -179.4754 -179.861 0.3098 -0.3458 179.825 179.6282 -0.5494 0.4369 -179.5558 -89.0764 89.5776 31.823 -149.523 147.3124 -34.0335 -100.6049 79.3409 138.3043 -41.7498 22.7265 -157.3276 -2.1171 178.5327 179.1937 -0.1565 -178.689 1.3031 -0.0849 179.9071 -64.1602 55.9609 175.9298 115.8951 -123.9838 -4.0149 -0.4674 179.9506 179.4742 -0.1078 89.9363 -90.1179 -150.2084 29.7374 -29.9151 150.0307 179.7978 -0.307 -0.1483 179.7469 -179.7974 0.3032 0.1487 -179.7507 0.0591 -179.9806 -179.8363 0.124 -0.06 179.9793 179.8397 -0.121 0.0302 -179.9905 -179.93 0.0493 -0.0298 179.9909 179.9309 -0.0484 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 182 210 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11325 NPrTT= 57062 LenC2= 9264 LenP2D= 29108. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 1.06D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 182 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00195 0.00234 0.00663 0.00804 0.00861 0.00917 0.01210 0.01324 0.01408 0.01460 0.01577 0.01774 0.02005 0.02047 0.02074 0.02084 0.02103 0.02107 0.02117 0.02117 0.02120 0.02187 0.02916 0.02950 0.03127 0.04188 0.05154 0.05776 0.06352 0.06462 0.07158 0.07270 0.09849 0.10429 0.13250 0.13809 0.15355 0.15691 0.15993 0.16000 0.16000 0.16000 0.16000 0.16000 0.16004 0.16008 0.16039 0.16073 0.16896 0.21582 0.21887 0.22003 0.22004 0.23059 0.23507 0.24163 0.24749 0.24978 0.24996 0.25029 0.25125 0.25160 0.25525 0.26754 0.29201 0.31053 0.32008 0.32584 0.32606 0.32665 0.32744 0.32891 0.33791 0.33873 0.33932 0.34004 0.34155 0.34889 0.34896 0.34896 0.34926 0.34981 0.35636 0.35940 0.36410 0.37647 0.41523 0.41636 0.43427 0.44096 0.45144 0.45322 0.45812 0.45907 0.47938 0.50597 0.58383 0.59306 0.93776 RFO step: Lambda=-1.91508378D-07. 1 2 3 0.00160282 0.00000165 0.00000000 0.00000132 0.00000032 0.00000032 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 3.64215 3.44147 2.39178 2.71947 2.61753 1.94033 2.51048 2.63617 2.86703 2.90461 2.08622 2.09357 2.77606 2.62559 2.86802 2.56728 2.84860 2.07829 2.07801 2.68199 2.68229 2.07090 2.09473 2.09339 2.08486 2.66895 2.07239 2.66868 2.07245 2.67307 2.07033 2.67333 2.07032 2.06988 2.07262 2.07051 1.73356 2.15849 2.01165 2.11301 2.03854 1.95801 1.89240 1.90669 1.90569 1.91078 1.88896 2.05362 2.16027 2.06929 2.02654 2.11342 2.14319 2.08745 2.21891 1.97671 1.90052 1.84087 1.84298 1.98354 1.98293 1.90226 2.10354 2.10402 2.07562 2.02425 2.12016 2.13878 2.18404 1.99844 2.10070 1.93800 1.93947 1.94705 1.86504 1.88668 1.88444 2.10461 2.08476 2.09381 2.10451 2.08466 2.09401 2.09571 2.09238 2.09510 2.09581 2.09236 2.09502 2.11738 2.12064 2.04488 2.09011 2.09655 2.09653 3.12636 0.99147 -1.02143 -3.11786 0.02290 -3.11735 0.00911 0.01578 -3.14094 -3.12933 0.01310 0.02119 -3.11956 3.12990 -0.01257 -0.01148 3.12974 -1.47738 1.65756 0.62860 -2.51965 2.68367 -0.46457 -1.33329 1.79854 2.85162 -0.29973 0.78651 -2.36485 -0.05311 3.10498 3.09478 -0.03031 -3.10100 0.04098 0.03388 -3.10732 -1.07029 1.00313 3.10709 2.08125 -2.12852 -0.02455 -0.01883 -3.13446 3.11233 -0.00329 1.58976 -1.55645 -2.64722 0.48976 -0.45872 2.67826 3.13293 -0.00698 -0.00412 3.13915 -3.13308 0.00765 0.00397 -3.13848 0.00235 -3.13741 -3.14093 0.00249 -0.00204 3.13763 3.14042 -0.00309 -0.00035 -3.14018 3.13940 -0.00042 0.00020 3.14002 -3.13947 0.00035 -0.00010 0.00012 0.00019 -0.00007 -0.00008 0.00001 0.00002 -0.00004 0.00001 -0.00001 0.00000 -0.00001 -0.00004 0.00005 0.00000 0.00001 0.00002 0.00000 0.00000 -0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00000 -0.00002 -0.00002 0.00000 -0.00002 0.00001 -0.00002 0.00001 -0.00002 -0.00004 0.00000 0.00001 0.00001 0.00001 0.00001 0.00003 0.00000 -0.00003 0.00001 -0.00001 0.00000 -0.00003 0.00000 0.00003 0.00003 0.00000 0.00000 -0.00003 -0.00002 0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00001 -0.00001 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 -0.00003 -0.00003 0.00006 0.00000 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 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00002 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00061 0.00035 0.00010 -0.00011 -0.00021 0.00004 0.00013 -0.00008 0.00003 -0.00015 -0.00005 0.00003 -0.00006 0.00013 0.00005 0.00011 0.00012 -0.00002 -0.00001 -0.00001 -0.00002 0.00003 0.00003 0.00006 -0.00005 0.00002 0.00001 0.00002 0.00002 0.00002 0.00001 0.00001 0.00000 0.00002 0.00005 0.00001 -0.00018 0.00016 -0.00016 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0.00006 0.00010 0.00003 -0.00009 -0.00002 -0.00005 0.00003 -0.00007 -0.00010 0.00000 -0.00003 0.00005 0.00008 -0.00003 0.00001 -0.00034 0.00024 0.00012 -0.00001 -0.00010 0.00000 -0.00003 -0.00005 0.00003 0.00009 0.00002 -0.00005 -0.00007 0.00003 0.00001 -0.00005 0.00009 0.00002 0.00000 -0.00003 -0.00002 0.00001 -0.00003 -0.00006 -0.00002 -0.00001 -0.00001 -0.00002 -0.00002 -0.00005 -0.00001 -0.00003 -0.00001 -0.00006 -0.00009 -0.00001 0.00008 -0.00008 -0.00002 0.00010 -0.00001 -0.00001 -0.00009 0.00003 0.00009 0.00002 -0.00004 0.00007 0.00000 -0.00007 0.00010 0.00000 -0.00009 -0.00010 0.00001 0.00009 0.00004 0.00005 0.00018 -0.00004 -0.00015 -0.00004 0.00002 0.00000 -0.00002 0.00009 -0.00014 0.00005 0.00001 0.00005 -0.00006 0.00008 -0.00010 0.00003 0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00009 -0.00008 0.00018 -0.00001 0.00000 0.00001 0.00014 0.00015 0.00010 -0.00062 -0.00099 0.00015 0.00005 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0.00000 -0.00013 0.00011 -0.00003 -0.00007 -0.00014 0.00011 0.00003 0.00033 0.00029 0.00028 -0.00046 -0.00040 0.00006 0.00002 -0.00003 0.00001 0.00001 -0.00007 0.00006 0.00013 0.00016 -0.00029 0.00003 -0.00015 -0.00004 -0.00012 0.00019 0.00010 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00018 -0.00023 0.00042 0.00001 -0.00001 0.00000 -0.00022 -0.00002 -0.00035 -0.00015 -0.00054 -0.00016 -0.00013 0.00010 0.00013 -0.00038 0.00001 -0.00065 -0.00026 0.00028 -0.00013 0.00042 -0.00027 -0.00027 -0.00015 -0.00041 -0.00029 -0.00027 -0.00016 0.00141 0.00167 0.00167 0.00192 0.00135 0.00160 0.00051 0.00049 0.00041 0.00038 -0.00067 0.00006 -0.00056 0.00017 0.00195 0.00172 0.00172 0.00169 0.00147 0.00146 -0.00028 -0.00042 -0.00001 -0.00014 0.00134 0.00117 0.00164 0.00148 0.00101 0.00084 -0.00014 -0.00013 0.00003 0.00003 0.00010 0.00011 -0.00006 -0.00005 0.00000 0.00004 -0.00001 0.00004 0.00007 0.00002 0.00007 0.00001 0.00001 0.00002 -0.00003 -0.00003 -0.00005 -0.00005 0.00001 0.00000 3.64119 3.44206 2.39199 2.71935 2.61723 1.94036 2.51059 2.63604 2.86709 2.90456 2.08620 2.09355 2.77593 2.62575 2.86807 2.56735 2.84881 2.07830 2.07800 2.68195 2.68225 2.07094 2.09474 2.09339 2.08479 2.66896 2.07238 2.66868 2.07245 2.67304 2.07032 2.67331 2.07031 2.06983 2.07258 2.07051 1.73347 2.15858 2.01147 2.11311 2.03838 1.95800 1.89220 1.90662 1.90569 1.91084 1.88920 2.05375 2.16027 2.06915 2.02664 2.11338 2.14312 2.08731 2.21902 1.97674 1.90085 1.84116 1.84327 1.98309 1.98254 1.90232 2.10356 2.10399 2.07562 2.02425 2.12010 2.13883 2.18417 1.99860 2.10041 1.93802 1.93932 1.94701 1.86493 1.88688 1.88454 2.10461 2.08477 2.09380 2.10451 2.08468 2.09399 2.09571 2.09237 2.09510 2.09580 2.09235 2.09503 2.11720 2.12041 2.04530 2.09011 2.09655 2.09653 3.12614 0.99144 -1.02178 -3.11801 0.02237 -3.11750 0.00898 0.01589 -3.14081 -3.12971 0.01310 0.02054 -3.11982 3.13019 -0.01270 -0.01106 3.12947 -1.47764 1.65741 0.62819 -2.51994 2.68340 -0.46473 -1.33187 1.80021 2.85329 -0.29781 0.78785 -2.36325 -0.05260 3.10547 3.09518 -0.02993 -3.10168 0.04104 0.03332 -3.10715 -1.06833 1.00485 3.10881 2.08295 -2.12705 -0.02309 -0.01911 -3.13487 3.11232 -0.00344 1.59110 -1.55528 -2.64557 0.49123 -0.45771 2.67910 3.13279 -0.00712 -0.00410 3.13918 -3.13298 0.00776 0.00391 -3.13854 0.00235 -3.13737 -3.14094 0.00253 -0.00197 3.13765 3.14048 -0.00308 -0.00034 -3.14016 3.13937 -0.00045 0.00015 3.13997 -3.13946 0.00036 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000193 0.000024 0.007403 0.001603 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.874282e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 3 3 3 4 4 5 5 5 5 6 6 7 7 9 9 9 10 10 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 9 11 8 8 11 25 11 12 6 7 20 21 8 12 13 18 10 22 23 14 15 24 26 27 28 16 29 17 30 19 31 19 32 33 34 35 1.9273 1.8211 1.2657 1.4391 1.3851 1.0268 1.3285 1.395 1.5172 1.5371 1.104 1.1079 1.469 1.3894 1.5177 1.3585 1.5074 1.0998 1.0996 1.4192 1.4194 1.0959 1.1085 1.1078 1.1033 1.4123 1.0967 1.4122 1.0967 1.4145 1.0956 1.4147 1.0956 1.0953 1.0968 1.0957 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 9 8 8 11 11 6 6 6 7 7 20 5 5 8 5 5 13 2 2 3 1 1 1 10 10 22 9 9 14 1 1 3 4 4 6 7 7 7 26 26 27 10 10 16 10 10 17 14 14 19 15 15 19 7 7 33 16 16 17 1 3 3 3 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 11 11 25 25 12 7 20 21 20 21 21 8 12 12 13 18 18 3 6 6 10 22 23 22 23 23 14 15 15 3 4 4 6 24 24 26 27 28 27 28 28 16 29 29 17 30 30 19 31 31 19 32 32 33 34 34 17 35 35 99.3257 123.6726 115.2589 121.0667 116.7997 112.1859 108.4265 109.2454 109.188 109.4798 108.2296 117.6635 123.7741 118.5613 116.112 121.0898 122.7958 119.6023 127.1342 113.2569 108.892 105.4741 105.5951 113.6487 113.6138 108.9913 120.5241 120.5514 118.924 115.9808 121.4763 122.5429 125.1363 114.5024 120.3613 111.039 111.1237 111.5578 106.8592 108.0991 107.9705 120.5853 119.4482 119.9664 120.5795 119.4423 119.9781 120.0754 119.8843 120.0402 120.0811 119.8831 120.0357 121.3172 121.5037 117.1632 119.7542 120.1237 120.1221 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 11 11 11 9 9 11 11 25 25 8 8 25 25 12 12 11 11 7 7 20 20 21 21 6 6 20 20 21 21 5 5 12 12 5 5 8 8 5 5 5 18 18 18 5 5 13 13 1 1 22 22 23 23 9 9 15 15 9 9 14 14 10 10 29 29 10 10 30 30 14 14 31 31 15 15 32 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 9 9 9 11 11 8 8 8 8 11 11 11 11 11 11 12 12 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 12 12 12 12 13 13 13 13 13 13 18 18 18 18 10 10 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 10 22 23 3 4 2 6 2 6 1 4 1 4 1 3 6 24 8 12 8 12 8 12 13 18 13 18 13 18 2 3 2 3 4 24 4 24 26 27 28 26 27 28 33 34 33 34 14 15 14 15 14 15 16 29 16 29 17 30 17 30 19 31 19 31 19 32 19 32 17 35 17 35 16 35 16 179.1272 56.8069 -58.5236 -178.6403 1.3123 -178.6108 0.5222 0.9044 -179.9627 -179.2976 0.7503 1.2143 -178.7377 179.3303 -0.7202 -0.6576 179.3209 -84.6474 94.9713 36.0162 -144.365 153.7631 -26.6182 -76.3916 103.049 163.386 -17.1734 45.0635 -135.4959 -3.0431 177.9025 177.3177 -1.7366 -177.6745 2.3482 1.941 -178.0363 -61.3229 57.4751 178.0233 119.247 -121.955 -1.4068 -1.0788 -179.5911 178.3236 -0.1887 91.0865 -89.1781 -151.6744 28.0611 -26.2827 153.4528 179.5034 -0.4002 -0.2363 179.86 -179.5123 0.4384 0.2274 -179.8219 0.1347 -179.7602 -179.9622 0.1429 -0.1169 179.7731 179.9327 -0.1773 -0.0203 -179.9189 179.8745 -0.0242 0.0114 179.9101 -179.8784 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256.23829999999987 AuxInfo=1/0/N:18,13,19,16,17,14,15,5,12,9,7,10,6,8,11,4,3,2,1/E:(4,5)(6,7)/CRV:1.3,3.3,4.3,5.3,6.3,7.3,9.3,11.3,12.3,13.3,14.3,15.3,16.2,18.1/rA:35SO1NN2CC3C3C3CC3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s2s3s6;s1;s9;s1s3s4;s4s6;s7;s10;s10;s14;s15;s7;s16s17;s5;s5;s9;s9;s12;s3;s13;s13;s13;s14;s15;s16;s17;s18;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.939254 0.000000 2.678831 2.266181 0.000000 2.685069 4.082014 2.400500 0.000000 6.021706 2.941101 3.816262 3.817886 0.000000 4.523971 2.427064 2.449618 2.432494 1.498242 0.000000 6.684592 3.566058 4.534174 4.545177 1.515348 2.478114 0.000000 4.056195 1.212900 1.454249 2.876510 2.521043 1.464504 3.300433 0.000000 1.823692 6.344920 4.121049 2.926365 6.729947 5.291978 7.362898 5.284929 0.000000 2.614823 7.515039 5.249607 4.394985 8.170662 6.708822 8.784045 6.544399 1.491430 0.000000 1.761831 3.533797 1.390800 1.327103 4.260643 2.762667 4.982249 2.470542 2.819946 4.088867 0.000000 3.975589 3.615328 2.756540 1.397367 2.519062 1.368513 3.318445 2.459550 4.309549 5.786955 2.331833 0.000000 7.383773 4.986367 5.595963 5.009208 2.546910 3.421775 1.496083 4.529538 7.735437 9.179477 5.736881 3.768907 0.000000 3.393771 8.193378 5.962476 5.238654 8.933417 7.485927 9.350291 7.270043 2.510139 1.404421 4.886750 6.600118 9.692886 0.000000 3.395798 8.198772 5.968670 5.235414 8.948392 7.490968 9.728859 7.276957 2.510156 1.404398 4.889075 6.601271 10.184741 2.428808 0.000000 4.562837 9.399853 7.175007 6.596832 10.292208 8.830632 10.721405 8.534286 3.792331 2.426125 6.172924 7.971058 11.083794 1.397094 2.798674 0.000000 4.564359 9.404562 7.180159 6.594287 10.305190 8.834914 11.052111 8.540179 3.792359 2.426124 6.174779 7.972030 11.515090 2.798676 1.397116 2.421221 0.000000 6.984687 3.364814 4.680581 5.236056 2.485267 3.187744 1.334167 3.465694 7.891412 9.229187 5.382633 4.202915 2.490857 9.678120 10.218157 11.007301 11.483567 0.000000 5.049679 9.952588 7.714542 7.181167 10.916485 9.435433 11.504355 9.105592 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AuxInfo=1/0/N:18,13,19,16,17,14,15,5,12,9,7,10,6,8,11,4,3,2,1/E:(4,5)(6,7)/CRV:1.3,3.3,4.3,5.3,6.3,7.3,9.3,11.3,12.3,13.3,14.3,15.3,16.2,18.1/rA:35SO1NN2CC3C3C3CC3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s2s3s6;s1;s9;s1s3s4;s4s6;s7;s10;s10;s14;s15;s7;s16s17;s5;s5;s9;s9;s12;s3;s13;s13;s13;s14;s15;s16;s17;s18;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.053737 0.000000 2.728604 2.339304 0.000000 2.758259 4.159913 2.379754 0.000000 6.129142 2.957138 3.823763 3.870698 0.000000 4.612868 2.450480 2.428679 2.471327 1.517166 0.000000 6.823810 3.540953 4.554983 4.667176 1.537056 2.534856 0.000000 4.113478 1.265674 1.439079 2.898749 2.555263 1.469029 3.331562 0.000000 1.927344 6.472044 4.172702 2.930009 6.791476 5.343534 7.495168 5.339621 0.000000 2.805059 7.759326 5.422624 4.432571 8.283474 6.819073 8.963437 6.696352 1.507417 0.000000 1.821147 3.619117 1.385138 1.328489 4.310830 2.794089 5.072057 2.489968 2.858110 4.211414 0.000000 4.035965 3.655411 2.703722 1.395004 2.564360 1.389402 3.446903 2.457673 4.309062 5.815594 2.319930 0.000000 7.093557 4.790804 5.260580 4.769378 2.592173 3.262941 1.517692 4.302535 7.431946 8.876378 5.432902 3.624020 0.000000 3.611099 8.518550 6.206252 5.299798 9.082696 7.636458 9.567246 7.486772 2.541608 1.419247 5.054630 6.654383 9.352897 0.000000 3.590936 8.462990 6.164482 5.291413 9.081438 7.620547 9.924345 7.449004 2.542090 1.419406 5.029638 6.645384 9.942073 2.444911 0.000000 4.809751 9.796491 7.481570 6.679989 10.476362 9.017719 10.970759 8.807366 3.840861 2.459437 6.380327 8.046037 10.756531 1.412349 2.824504 0.000000 4.794404 9.747963 7.446717 6.673173 10.475103 9.004063 11.283639 8.775056 3.841027 2.459378 6.360337 8.038435 11.272894 2.824388 1.412204 2.447112 0.000000 7.512933 3.536377 5.058615 5.681893 2.522850 3.459708 1.358548 3.777106 8.422820 9.848087 5.837599 4.574757 2.526388 10.395246 10.819142 11.775656 12.151648 0.000000 5.304800 10.357037 8.030882 7.272949 11.110822 9.631545 11.761689 9.386618 4.350767 2.843370 6.943234 8.658455 11.644277 2.449077 2.449139 1.414528 1.414664 12.591945 0.000000 6.565737 2.629313 4.051831 4.566383 1.103982 2.139957 2.167197 2.660538 7.424229 8.887145 4.789377 3.370295 3.501642 9.750499 9.588887 11.119052 10.977298 2.624914 11.680333 0.000000 6.601568 3.965469 4.558669 4.089041 1.107869 2.153419 2.173851 3.435737 6.992701 8.497738 4.795889 2.704726 2.750509 9.354216 9.243006 10.747585 10.650696 3.313527 11.338455 1.792028 0.000000 2.460740 6.446247 4.254998 2.731631 6.513245 5.124282 7.391816 5.279544 1.099785 2.193591 2.932064 4.011681 7.370766 3.435644 2.732214 4.618964 4.122032 8.406772 4.895021 7.115649 6.578087 0.000000 2.462395 6.484977 4.283175 2.742094 6.511281 5.136258 7.035223 5.306107 1.099637 2.193053 2.950309 4.022845 6.783980 2.724528 3.440712 4.116736 4.622316 7.998729 4.894222 7.268875 6.693191 1.790486 0.000000 4.859387 4.588992 3.797651 2.101195 2.804901 2.161155 3.601594 3.463674 4.752622 6.241001 3.280285 1.095876 3.443485 7.063604 7.060834 8.448086 8.445639 4.887563 9.063818 3.734706 2.525612 4.339917 4.350133 0.000000 2.816696 2.508373 1.026776 3.303343 4.636078 3.350919 5.288427 2.094335 4.563498 5.620399 2.107300 3.730431 6.088901 6.342466 6.284369 7.520022 7.470820 5.587367 8.024561 4.704750 5.449823 4.764079 4.800278 4.824182 0.000000 7.709303 5.520333 5.962921 5.176324 2.885138 3.746914 2.177167 4.984054 7.857726 9.318361 6.020451 3.943399 1.108486 9.861665 10.325129 11.264821 11.672937 3.249535 12.103220 3.778787 2.603486 7.668565 7.212862 3.473670 6.857147 0.000000 6.251554 4.773186 4.738855 3.956276 2.857417 2.990664 2.177691 4.045144 6.459416 7.876638 4.689139 2.994321 1.107772 8.303819 8.987149 9.702553 10.293823 3.264696 10.617055 3.898316 3.028305 6.456573 5.750270 2.820143 5.609602 1.779933 0.000000 7.792198 5.413209 5.989778 5.645798 3.542062 4.206448 2.179694 5.061433 8.168733 9.564201 6.217305 4.606693 1.103263 9.912155 10.704121 11.295677 11.997126 2.661584 12.268736 4.328120 3.792827 8.212706 7.449978 4.471887 6.734054 1.790468 1.788432 0.000000 3.670841 8.254663 6.019703 5.099090 8.730227 7.333134 9.051606 7.225787 2.745612 2.178836 4.904963 6.378241 8.740530 1.096661 3.438565 2.178231 3.921049 9.847779 3.442448 9.460073 9.040295 3.753456 2.511712 6.772728 6.202378 9.295415 7.673378 9.209268 0.000000 3.635059 8.152034 5.942505 5.083374 8.727640 7.303376 9.710503 7.155694 2.746248 2.178942 4.858728 6.361345 9.828140 3.438529 1.096693 3.921197 2.178253 10.627810 3.442622 9.161548 8.834525 2.525696 3.762122 6.767493 6.095875 10.150162 8.937093 10.668519 4.344087 0.000000 5.602477 10.472846 8.198607 7.438689 11.161656 9.725817 11.535940 9.507827 4.716617 3.449716 7.138488 8.773618 11.246104 2.176447 3.920071 1.095572 3.440919 12.299926 2.180084 11.839462 11.463828 5.567037 4.816737 9.163253 8.212485 11.789547 10.176605 11.699085 2.505991 5.016764 0.000000 5.579114 10.392159 8.142108 7.427906 11.159657 9.703406 12.060320 9.454681 4.716932 3.449688 7.106800 8.761329 12.111460 3.919948 2.176298 3.440860 1.095565 12.933465 2.180152 11.602160 11.302135 4.824458 5.572410 9.159352 8.132369 12.475103 11.161173 12.880216 5.016609 2.506036 4.347758 0.000000 7.590890 3.038999 4.967396 5.969313 2.748134 3.625388 2.142970 3.620301 8.686325 10.090659 5.946318 4.916419 3.528729 10.708895 10.974142 12.067027 12.303049 1.095332 12.808025 2.405523 3.641987 8.644792 8.388326 5.372004 5.357778 4.185816 4.186030 3.754593 10.233750 10.721049 12.634260 13.032501 0.000000 8.200916 4.427027 5.861143 6.447635 3.535027 4.398253 2.146119 4.682913 9.085119 10.476860 6.601700 5.400126 2.774721 10.904831 11.527923 12.273094 12.830223 1.096781 13.174701 3.715643 4.235926 9.155647 8.571873 5.656886 6.341049 3.534247 3.561079 2.446936 10.269628 11.414631 12.717800 13.659915 1.870714 0.000000 6.346453 11.390189 9.074438 8.368081 12.202506 10.719929 12.845480 10.445559 5.446427 3.939037 8.017106 9.754037 12.719746 3.442244 3.442253 2.181060 2.181165 13.660544 1.095669 12.762922 12.433427 5.971071 5.970262 10.154408 9.020414 13.182835 11.686129 13.326371 4.347830 4.347962 2.512861 2.512892 13.869185 14.229838 0.000000 1.0661955 0.1148364 0.1104212 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= 212 212 212 212 212 MxSgAt= 35 MxSgA2= 35. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F 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= 11325 NPrTT= 57062 LenC2= 9186 LenP2D= 28806. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 1.16D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 213 213 213 213 213 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1162.45159273536 -1162.15109903798 0.300493697376 -1162.68398038327 -0.532881345293 -1162.69813398439 -0.014153601120 -1162.78150645593 -0.083372471538 -1162.86150846765 -0.080002011719 -1162.86339264030 -0.001884172654 -1162.86426768963 -0.000875049326 -1162.86433197274 -0.000064283106 -1162.86433422398 -0.000002251245 -1162.86436964018 -0.000035416198 -1162.86436960137 0.000000038815 -1162.86436989272 -0.000000291351 -1162.86437009887 -0.000000206152 -1162.86437014918 -0.000000050307 -1162.86437015103 -0.000000001858 -1162.86437015108 -0.000000000049 -1162.86437015112 -0.000000000038 -1162.86437015114 -0.000000000024 -1162.86437015 19 1.158885954489e+03 -5.541469050247e+03 1.811851213186e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206055. IVT= 180080 IEndB= 180080 NGot= 939524096 MDV= 586481122 LenX= 586481122 LenY= 586427781 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.11042202e+00 7.78343371e-01 1.95146474e-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 35 16 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.005116979 -0.028614448 -0.012405068 -0.057373460 -0.052461126 -0.015213453 0.001458393 0.023549100 0.009278327 -0.002340800 0.005366572 0.001217470 -0.011426179 -0.010381208 0.014509530 -0.010527226 -0.007556212 0.001906192 -0.001813693 0.009791436 0.011987115 0.057053763 0.034160604 0.008284270 -0.002807587 0.027695357 0.011852921 0.002299594 0.008721323 0.003317985 -0.013808149 0.001010552 0.002049627 0.020071102 0.003306970 0.000246497 -0.002625389 0.008303313 -0.005877315 -0.002783305 0.002098510 -0.003678885 -0.001861265 -0.001351299 0.004601297 0.004290518 0.002289534 -0.010285263 0.006320752 -0.005200253 0.007778805 -0.004944022 -0.016913892 -0.016885904 0.010034401 -0.002183091 -0.002049621 0.005110246 0.003512202 -0.003422105 0.002007170 0.002090449 -0.002863894 0.000323865 -0.005162902 -0.004201181 0.000694765 -0.006558440 -0.000794193 -0.001955842 -0.002051151 0.000276113 -0.002680063 -0.000203267 0.000477451 -0.002333191 0.001453671 0.006026900 0.005482711 0.003222247 0.002913676 -0.001297991 0.000269983 -0.003961989 -0.003422444 0.002173506 -0.002537286 -0.002704607 -0.000508771 0.003944701 0.001849804 0.001061136 -0.003847323 0.002648072 -0.001792622 0.003042161 0.002167131 -0.009242315 0.004724541 -0.004843830 0.011019921 -0.009521184 0.004619777 -0.000915389 -0.000890912 0.057373460 0.012643803 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1162.88244713461 -1162.88245668985 -0.000009555236 -1162.88245639703 0.000000292818 -1162.88245675011 -0.000000353079 -1162.88245677610 -0.000000025997 -1162.88245677874 -0.000000002638 -1162.88245677927 -0.000000000526 -1162.88245677925 0.000000000019 -1162.88245677925 -0.000000000005 -1162.88245678 9 1.157964722597e+03 -5.494962938690e+03 1.789120714470e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206055. IVT= 180080 IEndB= 180080 NGot= 939524096 MDV= 586481122 LenX= 586481122 LenY= 586427781 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.113544 -18.742345 -14.068928 -14.013273 -10.020429 -10.015032 -9.954090 -9.946124 -9.932715 -9.930347 -9.918815 -9.918773 -9.918535 -9.918090 -9.917994 -9.911282 -9.906113 -9.888506 -9.878529 -7.714769 -5.738197 -5.732647 -5.724308 -0.963842 -0.918023 -0.838228 -0.793569 -0.761970 -0.741463 -0.713807 -0.687392 -0.686320 -0.640033 -0.617702 -0.611290 -0.604507 -0.574080 -0.558570 -0.534121 -0.509400 -0.488651 -0.470707 -0.466151 -0.438765 -0.430821 -0.419896 -0.417797 -0.405382 -0.398476 -0.391453 -0.385695 -0.381580 -0.374000 -0.369547 -0.357344 -0.348428 -0.337655 -0.334874 -0.321915 -0.319955 -0.316813 -0.311444 -0.310655 -0.306057 -0.283129 -0.240240 -0.239598 -0.232915 -0.231548 -0.219589 -0.208390 -0.204432 -0.082780 -0.065743 -0.050420 -0.044337 -0.022796 -0.011825 0.020759 0.061784 0.065767 0.083613 0.088228 0.097417 0.105147 0.113734 0.114849 0.123020 0.127780 0.128404 0.137342 0.144102 0.147735 0.152262 0.153954 0.159498 0.162452 0.167823 0.174090 0.179411 0.191526 0.204821 0.206130 0.217195 0.223444 0.233974 0.237637 0.240977 0.251851 0.253003 0.258221 0.262959 0.277641 0.278747 0.281931 0.291464 0.294459 0.308604 0.316986 0.319170 0.323688 0.330367 0.331916 0.340768 0.346000 0.352933 0.353507 0.355465 0.360185 0.364092 0.378687 0.384176 0.387974 0.392905 0.398025 0.400867 0.412691 0.417698 0.428554 0.437102 0.452427 0.454851 0.466081 0.473052 0.483336 0.488780 0.506429 0.507879 0.521424 0.532229 0.543828 0.561641 0.570424 0.582222 0.596952 0.602993 0.612609 0.615496 0.625236 0.632317 0.637378 0.655693 0.660047 0.668389 0.679940 0.717194 0.729160 0.753563 0.787715 0.795942 0.800211 0.822754 0.839283 0.853974 0.880632 0.898930 0.904175 0.910875 0.926784 0.942347 0.944969 0.959481 1.000882 1.017102 1.018648 1.030059 1.049013 1.065516 1.074360 1.079257 1.092456 1.103713 1.120093 1.143524 1.145465 1.172899 1.213174 1.221554 1.236571 1.248995 1.287481 1.318896 1.355620 1.372671 1.471707 1.482853 1.728128 5.110884 5.127587 5.221828 7.414409 22.311361 22.336351 22.408290 22.459979 22.511874 22.539491 22.547739 22.600697 22.619946 22.649452 22.655311 22.658292 22.678905 22.711985 22.763047 31.443621 31.526704 41.570591 191.669060 121.095984 29.117384 22.043853 22.045478 15.957007 15.956591 15.955023 15.956097 15.955623 15.954552 15.954474 15.955767 15.955741 15.956178 15.956215 15.958085 15.956155 15.956211 15.955890 18.392425 17.451976 17.460842 17.472597 2.260088 2.185648 2.129171 1.499313 1.701993 1.632032 1.599906 1.830366 1.607581 1.604181 1.558703 1.584068 1.639858 1.860804 1.432996 1.503008 1.644840 1.492315 1.026903 1.346871 1.500759 1.196001 1.343408 1.222106 1.300709 1.106783 1.145737 1.192657 1.350878 1.330758 1.260036 2.185578 1.225043 1.438865 1.298960 1.172921 1.297949 1.460108 1.647251 1.362976 1.298562 1.447447 1.584707 1.396979 1.778035 1.540292 2.033438 1.533070 1.769556 1.725535 1.667759 1.501159 1.961500 1.793984 1.408002 2.478029 2.058744 1.571963 1.519250 1.243704 1.234280 1.288066 1.094770 1.158224 1.201391 1.491312 1.203127 1.146724 1.341839 1.126999 1.250841 1.374443 1.182658 1.601420 1.268261 1.362890 1.197886 1.815106 0.834498 1.554767 1.167842 1.273599 1.131693 1.442711 1.128335 1.314277 1.398444 1.468202 1.561981 1.352829 1.370617 1.162929 1.329838 1.323642 1.490462 1.923482 1.460193 1.388860 1.877589 2.065111 1.463827 1.698082 1.816177 1.906658 2.008034 1.785658 1.792642 1.985577 1.781039 1.663920 1.922176 1.812783 1.913626 2.004188 2.047841 2.219130 2.268614 2.081752 1.866062 2.236340 2.243856 1.819289 1.887324 2.485666 2.254071 2.528494 2.626481 2.343111 2.803988 2.319812 2.658807 2.115818 2.349882 2.775994 2.462290 2.249325 2.208108 2.123259 2.013607 2.354284 2.175571 2.090563 2.893520 2.409293 2.568500 2.461252 2.644688 2.685534 2.731188 2.615562 2.917302 2.966554 2.811965 2.984335 2.886034 2.923642 2.868374 2.964391 2.990665 3.091071 3.050984 3.038496 2.909355 2.827238 2.681855 2.772183 2.686107 2.700533 2.623142 2.616279 2.630090 2.650985 2.705492 2.699447 2.726168 3.082444 2.538565 2.649621 2.749777 3.562363 2.793174 2.993147 3.800731 5.217678 13.838691 13.877550 13.880809 29.769649 57.407185 57.407767 57.400350 57.401317 57.410594 57.406471 57.397055 57.400709 57.392952 57.387043 57.395079 57.403534 57.380035 57.398928 57.380712 80.074818 80.070826 105.842229 495.243628 1.157964722597D+03 PT2372.500S 2018-04-18T03:06:41.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 S O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.287559 -0.221727 -0.374546 0.020392 -0.676970 0.280963 0.539980 0.126557 -0.814611 0.442575 -0.227343 -0.401114 -0.833229 -0.369496 -0.370191 -0.222823 -0.222698 -0.736325 -0.238409 0.254530 0.207544 0.296812 0.296526 0.254716 0.340386 0.230445 0.226457 0.233908 0.244259 0.244182 0.233015 0.232977 0.254888 0.225372 0.235441 0.00000 -10.01503 -9.95409 -9.94612 -9.93272 -9.93035 -9.91882 -9.91877 -9.91854 -9.91809 -9.91799 -9.91128 -9.90611 -9.88851 -9.87853 -7.71477 -5.73820 -5.73265 -5.72431 -0.96384 -0.91802 -0.83823 -0.79357 -0.76197 -0.74146 -0.71381 -0.68739 -0.68632 -0.64003 -0.61770 -0.61129 -0.60451 -0.57408 -0.55857 -0.53412 -0.50940 -0.48865 -0.47071 -0.46615 -0.43876 -0.43082 -0.41990 -0.41780 -0.40538 -0.39848 -0.39145 -0.38570 -0.38158 -0.37400 -0.36955 -0.35734 -0.34843 -0.33766 -0.33487 -0.32191 -0.31996 -0.31681 -0.31144 -0.31065 -0.30606 -0.28313 -0.24024 -0.23960 -0.23292 -0.23155 -0.21959 -0.20839 -0.20443 -0.08278 -0.06574 -0.05042 -0.04434 -0.02280 -0.01182 0.02076 0.06178 0.06577 0.08361 0.08823 0.09742 0.10515 0.11373 0.11485 0.12302 0.12778 0.12840 0.13734 0.14410 0.14773 0.15226 0.15395 0.15950 0.16245 0.16782 0.17409 0.17941 0.19153 0.20482 0.20613 0.21720 0.22344 0.23397 0.23764 0.24098 0.25185 0.25300 0.25822 0.26296 0.27764 0.27875 0.28193 0.29146 0.29446 0.30860 0.31699 0.31917 0.32369 0.33037 0.33192 0.34077 0.34600 0.35293 0.35351 0.35547 0.36019 0.36409 0.37869 0.38418 0.38797 0.39291 0.39802 0.40087 0.41269 0.41770 0.42855 0.43710 0.45243 0.45485 0.46608 0.47305 0.48334 0.48878 0.50643 0.50788 0.52142 0.53223 0.54383 0.56164 0.57042 0.58222 0.59695 0.60299 0.61261 0.61550 0.62524 0.63232 0.63738 0.65569 0.66005 0.66839 0.67994 0.71719 0.72916 0.75356 0.78771 0.79594 0.80021 0.82275 0.83928 0.85397 0.88063 0.89893 0.90418 0.91088 0.92678 0.94235 0.94497 0.95948 1.00088 1.01710 1.01865 1.03006 1.04901 1.06552 1.07436 1.07926 1.09246 1.10371 1.12009 1.14352 1.14546 1.17290 1.21317 1.22155 1.23657 1.24899 1.28748 1.31890 1.35562 1.37267 1.47171 1.48285 1.72813 5.11088 5.12759 5.22183 7.41441 22.31136 22.33635 22.40829 22.45998 22.51187 22.53949 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1.03003 1.00713 0.91890 0.08326 0.09796 0.23327 1.17422 0.81415 0.71915 0.76876 0.86250 0.93901 0.89193 0.13004 0.19854 0.16232 1.17438 0.81403 0.75496 0.38680 0.91602 0.86526 0.80883 -0.13010 -0.04180 0.17349 1.17452 0.81410 0.76188 0.33893 0.81427 0.87435 0.84199 0.08683 -0.16719 -0.07193 1.17453 0.81394 0.78843 0.23603 0.80618 0.89586 0.78857 0.07668 0.14481 0.16957 1.17436 0.81406 0.72234 0.86100 0.86855 0.82078 0.94737 0.08185 0.18091 0.31146 1.17439 0.81401 0.75196 0.39973 0.88178 0.81210 0.89255 -0.17642 0.11759 -0.13778 1.17442 0.81431 0.77108 0.48841 0.86658 0.86172 0.81612 0.04405 0.16904 0.20159 1.17443 0.81406 0.76461 0.51911 0.85684 0.92526 0.79859 0.11799 0.21834 0.21800 1.17421 0.81431 0.72366 0.73561 0.92443 0.87760 0.92332 0.23948 0.16000 0.24090 1.17441 0.81405 0.75446 0.55046 0.92113 0.79611 0.88773 0.08801 0.23735 0.15205 1.17441 0.81405 0.75440 0.55070 0.91587 0.79112 0.89805 0.05516 0.21376 0.20482 1.17442 0.81415 0.75658 0.51779 0.91123 0.79123 0.90029 0.00694 0.20130 0.14586 1.17442 0.81415 0.75660 0.51780 0.91616 0.79340 0.89321 0.04001 0.21644 0.09773 1.17443 0.81422 0.75035 0.62321 0.82478 0.92417 0.86864 0.22488 0.25644 0.24531 1.17443 0.81417 0.75685 0.53346 0.93527 0.78514 0.87813 0.14578 0.18191 0.02788 0.50771 0.24271 0.51062 0.28819 0.50701 0.19435 0.50729 0.19467 0.51587 0.23018 0.48346 0.17381 0.50805 0.27318 0.50862 0.25593 0.51028 0.25813 0.51532 0.24575 0.51527 0.24542 0.51556 0.25405 0.51556 0.25408 0.51138 0.24851 0.51370 0.26990 0.51543 0.25202 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 S O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.228695 -0.253400 -0.348767 0.028216 -0.660616 0.278152 0.532248 0.105393 -0.782693 0.470090 -0.207311 -0.407230 -0.813513 -0.375767 -0.372341 -0.219795 -0.219908 -0.706438 -0.233034 0.249579 0.201190 0.298644 0.298038 0.253947 0.342734 0.218774 0.235451 0.231596 0.238924 0.239317 0.230394 0.230363 0.240114 0.216402 0.232550 0.00000 1.39633130e+00 8.53396657e-01 2.01944569e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.5491 2.1691 0.5133 4.1910 -115.3737 -122.0106 -114.8924 -11.5470 -3.2525 -3.2442 2.0519 -4.5851 2.5332 -11.5470 -3.2525 -3.2442 167.1334 5.3792 14.6681 -3.1408 36.6645 2.5355 6.2702 4.1119 2.9004 -16.3210 -10940.2381 -999.0229 -544.1012 -98.0915 -17.5913 59.9995 38.7811 27.3054 9.5049 -2226.8671 -1877.3393 -239.6885 -129.7932 -4.6176 39.5352 0 -1162.8824568 3.909E-9 5.135E-5 1.5255026,-3.4088838,1.8833813,-8.584901,-2.4181313,-2.4119847 C01 [X(C15H16N2O1S1)] 1.3963313 0.8533967 0.2019446 @ 0.000160789 0.000041857 0.000010601 -0.000115352 -0.000145303 -0.000053905 0.000010407 0.000050372 0.000037784 -0.000023106 0.000019101 0.000036234 -0.000051159 0.000023317 0.000070140 -0.000072563 -0.000068585 -0.000036201 0.000036931 -0.000000703 -0.000000995 0.000203254 0.000195203 0.000067752 -0.000106230 -0.000093794 -0.000034427 0.000032040 0.000012345 -0.000004099 -0.000195515 -0.000032020 -0.000004670 0.000109667 0.000028025 -0.000058224 -0.000021219 0.000028661 -0.000027615 0.000003224 0.000002803 0.000012830 -0.000003103 0.000001985 -0.000009388 0.000002455 -0.000005738 0.000009248 -0.000000358 0.000002089 -0.000008146 -0.000063092 -0.000062366 -0.000061817 -0.000013960 0.000001495 0.000002704 0.000014674 -0.000008033 -0.000016125 0.000007174 -0.000002229 -0.000011053 0.000023799 0.000003422 0.000004728 0.000019346 -0.000002192 -0.000011710 -0.000020578 -0.000004978 0.000019194 -0.000013650 -0.000008178 -0.000007481 0.000017901 -0.000006862 0.000002791 -0.000001946 -0.000006325 -0.000000450 0.000004630 -0.000012070 0.000016559 0.000003089 -0.000003707 0.000002022 0.000003083 0.000000401 -0.000002511 -0.000001367 -0.000002073 0.000004140 -0.000002784 0.000002174 -0.000002792 0.000030371 0.000022321 0.000027096 0.000027074 0.000029366 0.000027290 -0.000003927 0.000000215 0.000000497 256.23829999999987 AuxInfo=1/0/N:18,13,19,16,17,14,15,5,12,9,7,10,6,8,11,4,3,2,1/E:(4,5)(6,7)/CRV:1.3,3.3,4.3,5.3,6.3,7.3,9.3,11.3,12.3,13.3,14.3,15.3,16.2,18.1/rA:35SO1NN2CC3C3C3CC3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s2s3s6;s1;s9;s1s3s4;s4s6;s7;s10;s10;s14;s15;s7;s16s17;s5;s5;s9;s9;s12;s3;s13;s13;s13;s14;s15;s16;s17;s18;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000295846 EM64L-G09RevD.01 18-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C15H16N2OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 256.23829999999987 0 1 AuxInfo=1/0/N:18,13,19,16,17,14,15,5,12,9,7,10,6,8,11,4,3,2,1/E:(4,5)(6,7)/CRV:1.3,3.3,4.3,5.3,6.3,7.3,9.3,11.3,12.3,13.3,14.3,15.3,16.2,18.1/rA:35SO1NN2CC3C3C3CC3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s2s3s6;s1;s9;s1s3s4;s4s6;s7;s10;s10;s14;s15;s7;s16s17;s5;s5;s9;s9;s12;s3;s13;s13;s13;s14;s15;s16;s17;s18;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14992.inp" -scrdir="/scratch/" chk=000295846-Freq.chk nprocshared=4 mem=3GB #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 000295846 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 32 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000241 0.000059 0.080639 0.029093 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.634028e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1384.9950442431 230 532 230 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 35 35 35 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256.23829999999987 AuxInfo=1/0/N:18,13,19,16,17,14,15,5,12,9,7,10,6,8,11,4,3,2,1/E:(4,5)(6,7)/CRV:1.3,3.3,4.3,5.3,6.3,7.3,9.3,11.3,12.3,13.3,14.3,15.3,16.2,18.1/rA:35SO1NN2CC3C3C3CC3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s2s3s6;s1;s9;s1s3s4;s4s6;s7;s10;s10;s14;s15;s7;s16s17;s5;s5;s9;s9;s12;s3;s13;s13;s13;s14;s15;s16;s17;s18;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.053737 0.000000 2.728603 2.339304 0.000000 2.758258 4.159913 2.379753 0.000000 6.129142 2.957139 3.823763 3.870698 0.000000 4.612869 2.450481 2.428679 2.471328 1.517166 0.000000 6.823809 3.540953 4.554983 4.667175 1.537056 2.534855 0.000000 4.113478 1.265675 1.439079 2.898748 2.555263 1.469029 3.331562 0.000000 1.927344 6.472044 4.172702 2.930009 6.791476 5.343534 7.495167 5.339621 0.000000 2.805060 7.759327 5.422624 4.432571 8.283475 6.819073 8.963437 6.696353 1.507417 0.000000 1.821147 3.619117 1.385138 1.328489 4.310830 2.794090 5.072057 2.489968 2.858110 4.211414 0.000000 4.035965 3.655412 2.703722 1.395004 2.564360 1.389403 3.446903 2.457673 4.309062 5.815594 2.319930 0.000000 7.093557 4.790805 5.260580 4.769378 2.592173 3.262941 1.517692 4.302535 7.431946 8.876378 5.432903 3.624020 0.000000 3.611100 8.518551 6.206252 5.299798 9.082697 7.636458 9.567246 7.486772 2.541608 1.419247 5.054630 6.654383 9.352898 0.000000 3.590936 8.462990 6.164481 5.291413 9.081438 7.620547 9.924344 7.449004 2.542090 1.419406 5.029637 6.645383 9.942073 2.444910 0.000000 4.809751 9.796491 7.481570 6.679989 10.476363 9.017719 10.970759 8.807366 3.840861 2.459437 6.380328 8.046037 10.756531 1.412349 2.824504 0.000000 4.794405 9.747963 7.446717 6.673173 10.475104 9.004063 11.283639 8.775056 3.841028 2.459378 6.360337 8.038435 11.272894 2.824387 1.412205 2.447112 0.000000 7.512932 3.536376 5.058615 5.681892 2.522849 3.459707 1.358548 3.777106 8.422820 9.848087 5.837599 4.574757 2.526388 10.395246 10.819142 11.775656 12.151648 0.000000 5.304800 10.357037 8.030882 7.272948 11.110822 9.631545 11.761688 9.386618 4.350767 2.843370 6.943234 8.658454 11.644277 2.449076 2.449139 1.414528 1.414663 12.591944 0.000000 6.565738 2.629313 4.051832 4.566384 1.103982 2.139957 2.167197 2.660539 7.424230 8.887146 4.789377 3.370296 3.501642 9.750500 9.588887 11.119052 10.977299 2.624914 11.680334 0.000000 6.601568 3.965469 4.558669 4.089041 1.107868 2.153418 2.173851 3.435736 6.992701 8.497738 4.795889 2.704726 2.750509 9.354216 9.243006 10.747585 10.650697 3.313527 11.338455 1.792028 0.000000 2.460740 6.446247 4.254997 2.731631 6.513244 5.124281 7.391815 5.279543 1.099785 2.193591 2.932064 4.011680 7.370765 3.435644 2.732214 4.618965 4.122032 8.406771 4.895021 7.115649 6.578086 0.000000 2.462395 6.484977 4.283174 2.742094 6.511281 5.136259 7.035223 5.306106 1.099636 2.193053 2.950309 4.022844 6.783980 2.724529 3.440712 4.116736 4.622316 7.998728 4.894222 7.268876 6.693191 1.790486 0.000000 4.859388 4.588992 3.797651 2.101196 2.804900 2.161155 3.601593 3.463673 4.752623 6.241002 3.280286 1.095875 3.443485 7.063605 7.060835 8.448087 8.445639 4.887562 9.063818 3.734706 2.525612 4.339917 4.350134 0.000000 2.816696 2.508372 1.026776 3.303343 4.636079 3.350919 5.288426 2.094335 4.563498 5.620399 2.107301 3.730431 6.088901 6.342466 6.284370 7.520023 7.470821 5.587367 8.024562 4.704750 5.449823 4.764078 4.800278 4.824182 0.000000 7.709303 5.520333 5.962921 5.176324 2.885138 3.746914 2.177168 4.984053 7.857726 9.318361 6.020451 3.943399 1.108485 9.861666 10.325129 11.264821 11.672937 3.249535 12.103219 3.778787 2.603487 7.668565 7.212862 3.473670 6.857146 0.000000 6.251554 4.773187 4.738855 3.956277 2.857417 2.990664 2.177691 4.045144 6.459416 7.876639 4.689139 2.994322 1.107773 8.303820 8.987148 9.702553 10.293824 3.264695 10.617055 3.898317 3.028306 6.456572 5.750270 2.820143 5.609602 1.779933 0.000000 7.792198 5.413209 5.989778 5.645798 3.542062 4.206448 2.179695 5.061433 8.168733 9.564202 6.217306 4.606693 1.103263 9.912155 10.704121 11.295677 11.997127 2.661584 12.268737 4.328120 3.792827 8.212706 7.449978 4.471887 6.734054 1.790468 1.788432 0.000000 3.670842 8.254663 6.019703 5.099090 8.730227 7.333135 9.051606 7.225787 2.745613 2.178837 4.904963 6.378240 8.740530 1.096662 3.438566 2.178231 3.921049 9.847779 3.442448 9.460073 9.040295 3.753456 2.511712 6.772729 6.202379 9.295415 7.673378 9.209268 0.000000 3.635058 8.152034 5.942504 5.083373 8.727640 7.303376 9.710502 7.155693 2.746247 2.178941 4.858727 6.361345 9.828140 3.438528 1.096693 3.921197 2.178254 10.627809 3.442622 9.161548 8.834524 2.525696 3.762121 6.767493 6.095874 10.150161 8.937092 10.668518 4.344087 0.000000 5.602478 10.472846 8.198607 7.438688 11.161656 9.725816 11.535939 9.507826 4.716617 3.449716 7.138487 8.773617 11.246104 2.176446 3.920071 1.095572 3.440919 12.299925 2.180085 11.839462 11.463828 5.567037 4.816737 9.163254 8.212486 11.789546 10.176604 11.699084 2.505991 5.016764 0.000000 5.579114 10.392159 8.142107 7.427906 11.159657 9.703406 12.060319 9.454680 4.716932 3.449688 7.106799 8.761328 12.111460 3.919948 2.176299 3.440861 1.095565 12.933464 2.180153 11.602160 11.302135 4.824458 5.572410 9.159352 8.132369 12.475103 11.161173 12.880216 5.016610 2.506036 4.347759 0.000000 7.590891 3.038999 4.967397 5.969313 2.748135 3.625388 2.142970 3.620301 8.686325 10.090660 5.946318 4.916420 3.528729 10.708896 10.974143 12.067028 12.303049 1.095332 12.808026 2.405524 3.641987 8.644792 8.388326 5.372004 5.357778 4.185816 4.186031 3.754593 10.233750 10.721049 12.634260 13.032501 0.000000 8.200916 4.427028 5.861143 6.447635 3.535028 4.398253 2.146119 4.682913 9.085119 10.476860 6.601700 5.400127 2.774721 10.904832 11.527923 12.273094 12.830223 1.096782 13.174701 3.715644 4.235926 9.155647 8.571873 5.656886 6.341049 3.534247 3.561078 2.446936 10.269628 11.414631 12.717799 13.659915 1.870714 0.000000 6.346453 11.390189 9.074438 8.368081 12.202507 10.719929 12.845480 10.445559 5.446427 3.939037 8.017105 9.754037 12.719746 3.442244 3.442253 2.181060 2.181165 13.660544 1.095669 12.762922 12.433427 5.971072 5.970262 10.154409 9.020414 13.182835 11.686129 13.326371 4.347830 4.347963 2.512862 2.512893 13.869185 14.229837 0.000000 C15H16N2OS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256.23829999999987 AuxInfo=1/0/N:18,13,19,16,17,14,15,5,12,9,7,10,6,8,11,4,3,2,1/E:(4,5)(6,7)/CRV:1.3,3.3,4.3,5.3,6.3,7.3,9.3,11.3,12.3,13.3,14.3,15.3,16.2,18.1/rA:35SO1NN2CC3C3C3CC3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s2s3s6;s1;s9;s1s3s4;s4s6;s7;s10;s10;s14;s15;s7;s16s17;s5;s5;s9;s9;s12;s3;s13;s13;s13;s14;s15;s16;s17;s18;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0661955 0.1148364 0.1104212 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= 11325 NPrTT= 57062 LenC2= 9186 LenP2D= 28806. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 1.16D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 213 213 213 213 213 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1162.47494423608 -1161.60610247684 0.868841759245 -1162.47929351974 -0.873191042901 -1162.83294400946 -0.353650489719 -1162.82794430997 0.004999699486 -1162.87816481773 -0.050220507762 -1162.88213437387 -0.003969556140 -1162.88221657134 -0.000082197472 -1162.88232153177 -0.000104960424 -1162.88232932883 -0.000007797066 -1162.88233213900 -0.000002810168 -1162.88242025164 -0.000088112633 -1162.88242043639 -0.000000184752 -1162.88242049646 -0.000000060076 -1162.88242065258 -0.000000156116 -1162.88242067535 -0.000000022765 -1162.88242067671 -0.000000001366 -1162.88242067689 -0.000000000182 -1162.88242067688 0.000000000011 -1162.88242067689 -0.000000000011 -1162.88242068 20 1.157964958774e+03 -5.494963175863e+03 1.789120752169e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=359206435. IVT= 180460 IEndB= 180460 NGot= 402653184 MDV= 49609830 LenX= 49609830 LenY= 49556489 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652600 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=359036503. 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.14D-14 1.00D-09 XBig12= 6.57D+02 1.61D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.14D-14 1.00D-09 XBig12= 1.89D+02 2.63D+00. 105 vectors produced by pass 2 Test12= 1.14D-14 1.00D-09 XBig12= 6.48D-01 7.49D-02. 105 vectors produced by pass 3 Test12= 1.14D-14 1.00D-09 XBig12= 2.83D-04 1.54D-03. 79 vectors produced by pass 4 Test12= 1.14D-14 1.00D-09 XBig12= 5.72D-08 2.53D-05. 13 vectors produced by pass 5 Test12= 1.14D-14 1.00D-09 XBig12= 4.46D-12 2.17D-07. 3 vectors produced by pass 6 Test12= 1.14D-14 1.00D-09 XBig12= 1.05D-15 3.71D-09. InvSVY: IOpt=1 It= 1 EMax= 3.02D-14 Solved reduced A of dimension 515 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 210.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 335.006 9.712 153.160 3.086 2.335 143.237 537.724 46.942 314.262 15.399 28.771 285.129 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2154.300S 2018-04-18T03:15:49.000+02:00 -88.11354 -18.74235 -14.06893 -14.01327 -10.02043 -10.01503 -9.95409 -9.94613 -9.93272 -9.93034 -9.91882 -9.91878 -9.91854 -9.91809 -9.91800 -9.91126 -9.90610 -9.88850 -9.87851 -7.71477 -5.73819 -5.73264 -5.72430 -0.96384 -0.91802 -0.83823 -0.79357 -0.76197 -0.74146 -0.71381 -0.68739 -0.68632 -0.64003 -0.61770 -0.61129 -0.60450 -0.57408 -0.55857 -0.53412 -0.50940 -0.48865 -0.47071 -0.46615 -0.43876 -0.43082 -0.41990 -0.41780 -0.40538 -0.39847 -0.39144 -0.38570 -0.38158 -0.37400 -0.36955 -0.35735 -0.34843 -0.33766 -0.33488 -0.32191 -0.31995 -0.31682 -0.31144 -0.31066 -0.30606 -0.28313 -0.24024 -0.23960 -0.23292 -0.23155 -0.21959 -0.20839 -0.20443 -0.08278 -0.06575 -0.05042 -0.04434 -0.02279 -0.01182 0.02076 0.06178 0.06577 0.08361 0.08822 0.09742 0.10515 0.11373 0.11484 0.12302 0.12779 0.12841 0.13734 0.14410 0.14775 0.15226 0.15395 0.15950 0.16245 0.16784 0.17408 0.17941 0.19153 0.20481 0.20612 0.21720 0.22345 0.23396 0.23762 0.24096 0.25184 0.25300 0.25821 0.26295 0.27763 0.27873 0.28193 0.29146 0.29445 0.30863 0.31699 0.31918 0.32368 0.33036 0.33193 0.34078 0.34601 0.35295 0.35353 0.35547 0.36017 0.36405 0.37869 0.38414 0.38797 0.39290 0.39803 0.40090 0.41267 0.41770 0.42856 0.43711 0.45245 0.45485 0.46610 0.47309 0.48334 0.48879 0.50642 0.50791 0.52145 0.53225 0.54384 0.56164 0.57043 0.58223 0.59696 0.60297 0.61261 0.61548 0.62525 0.63233 0.63742 0.65567 0.66004 0.66839 0.67994 0.71719 0.72914 0.75356 0.78768 0.79595 0.80023 0.82274 0.83929 0.85396 0.88064 0.89893 0.90417 0.91088 0.92678 0.94237 0.94497 0.95949 1.00089 1.01706 1.01864 1.03008 1.04900 1.06552 1.07431 1.07923 1.09244 1.10371 1.12009 1.14353 1.14547 1.17290 1.21317 1.22156 1.23657 1.24900 1.28748 1.31888 1.35559 1.37264 1.47168 1.48282 1.72815 5.11087 5.12759 5.22181 7.41441 22.31136 22.33635 22.40829 22.45999 22.51187 22.53949 22.54774 22.60069 22.61995 22.64945 22.65531 22.65829 22.67891 22.71199 22.76304 31.44362 31.52671 41.57059 191.66906 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 S O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.228713 -0.253411 -0.348751 0.028257 -0.660440 0.278159 0.532351 0.105390 -0.782736 0.470158 -0.207342 -0.407260 -0.813544 -0.375841 -0.372384 -0.219805 -0.219870 -0.706519 -0.233065 0.249496 0.201124 0.298651 0.298052 0.253946 0.342739 0.218772 0.235455 0.231603 0.238929 0.239344 0.230405 0.230343 0.240116 0.216383 0.232580 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 S O N N C C C C C C C C C C C C C C C 0.228713 -0.253411 -0.006013 0.028257 -0.209820 0.278159 0.532351 0.105390 -0.186034 0.470158 -0.207342 -0.153313 -0.127714 -0.136912 -0.133039 0.010600 0.010473 -0.250020 -0.000485 0.00000 1.37449573e+00 8.58028826e-01 3.06555787e-01 3.35005719e+02 9.71247252e+00 1.53159770e+02 3.08619120e+00 2.33457855e+00 1.43237326e+02 -12.6681 -2.9047 -0.0007 0.0017 0.0024 4.7881 11.8630 22.8647 33.6866 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 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|A|A|A 11.2841 21.1014 33.5053 38.9985 49.9601 61.8483 63.5090 110.6315 136.8565 161.7090 186.6097 200.9906 235.8107 278.2797 320.1748 329.9145 366.2211 385.3521 401.9745 402.8054 425.1407 468.6240 481.1089 531.8476 542.4223 556.1505 616.7841 631.1156 642.8965 650.2160 698.3355 702.5962 720.5855 759.3455 776.4668 786.1545 809.9258 819.2046 852.9688 886.2441 889.8323 928.6229 929.1286 932.7449 948.1845 971.1617 978.9495 989.9955 998.8213 1014.6977 1026.5854 1047.6633 1067.8030 1074.8156 1117.4594 1122.1065 1167.6819 1174.2557 1188.7585 1217.0605 1218.6071 1245.7008 1255.9912 1282.1594 1294.4460 1325.6839 1363.1003 1384.8638 1390.7928 1411.3803 1427.2006 1440.8552 1444.4431 1450.1213 1463.7703 1477.1040 1484.0912 1500.6974 1554.3816 1593.5641 1613.7759 1636.0144 1671.0509 2961.1873 2988.9968 3033.4435 3058.7510 3066.0406 3086.3191 3092.7827 3123.7447 3125.2390 3135.0053 3136.8173 3138.0991 3150.3780 3166.6450 3200.3807 3488.1323 5.0693 3.5083 3.3433 4.3739 5.0622 6.3746 4.5933 5.8809 5.5715 7.0634 1.0995 4.6331 4.2454 7.2089 2.3035 5.0359 4.0613 2.3497 2.7780 2.7959 2.6051 4.3553 4.5753 3.5235 6.9546 6.3346 6.3344 5.4480 4.8904 2.9138 2.2456 1.6599 1.7977 1.9684 2.1725 3.6114 3.8897 3.4718 1.2506 1.5304 2.6998 1.4999 1.8717 1.7570 1.3398 1.6888 1.3917 6.2209 1.3228 1.5420 2.2003 1.5247 4.9986 1.4784 3.6081 1.0865 1.3735 1.0527 1.1136 3.2793 2.0483 1.4911 2.2451 2.6661 1.3659 1.2792 1.7909 8.8459 1.2258 2.5449 1.1853 2.2029 1.1172 1.0956 1.0505 1.0651 2.3517 4.9564 5.9354 6.0972 6.1173 7.0527 5.0623 1.0377 1.0619 1.0966 1.0581 1.0993 1.0976 1.0631 1.0856 1.0887 1.0925 1.1085 1.0919 1.0964 1.1017 1.1142 1.0777 0.0004 0.0009 0.0022 0.0039 0.0074 0.0144 0.0109 0.0424 0.0615 0.1088 0.0226 0.1103 0.1391 0.3289 0.1391 0.3229 0.3209 0.2056 0.2645 0.2673 0.2774 0.5635 0.6240 0.5872 1.2056 1.1544 1.4198 1.2785 1.1909 0.7258 0.6452 0.4828 0.5500 0.6687 0.7717 1.3151 1.5033 1.3728 0.5361 0.7082 1.2595 0.7621 0.9520 0.9006 0.7097 0.9385 0.7858 3.5923 0.7775 0.9354 1.3662 0.9860 3.3580 1.0063 2.6545 0.8061 1.1034 0.8552 0.9272 2.8619 1.7921 1.3632 2.0867 2.5823 1.3485 1.3246 1.9605 9.9955 1.3970 2.9869 1.4224 2.6945 1.3733 1.3574 1.3261 1.3692 3.0518 6.5766 8.4492 9.1227 9.3863 11.1219 8.3287 5.3611 5.5897 5.9450 5.8324 6.0885 6.1601 5.9913 6.2410 6.2650 6.3263 6.4263 6.3355 6.4110 6.5089 6.7241 7.7259 0.0212 0.0444 0.0706 0.4101 0.2591 0.0353 0.1625 1.2623 0.2962 10.5206 0.5839 1.2734 2.1795 0.8321 0.8756 4.1502 3.3217 3.2610 3.2171 3.1831 13.0804 1.2158 3.7432 39.1629 15.0746 23.6028 0.1301 5.7121 43.0297 5.1798 7.1960 58.8869 22.2175 52.8718 26.0380 15.7223 12.3701 11.5369 0.0080 0.9340 6.7693 7.1631 10.2393 23.6371 81.2128 0.9280 0.0061 0.9446 0.0636 16.0359 6.6455 3.6334 3.0530 9.2729 78.3818 1.3378 27.6594 0.0170 2.8640 108.6186 17.8015 31.2871 23.7036 36.1525 2.1170 0.2600 0.3829 0.2873 24.8504 8.6948 2.6688 9.0393 8.9277 16.6651 18.7066 26.9763 18.1710 690.2343 1.7776 1.0050 1.2785 424.7750 42.1801 25.1263 35.6986 32.9248 4.2037 6.1506 31.1835 9.3367 6.5536 1.1145 32.2654 1.6971 13.1126 36.4423 24.6567 18.9299 32.9381 16 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.01 -0.10 0.14 -0.02 0.02 -0.05 -0.01 -0.04 0.04 0.00 -0.07 0.08 -0.02 0.02 -0.07 -0.02 -0.01 -0.01 0.05 0.07 -0.08 -0.01 -0.01 -0.01 0.00 -0.11 0.17 -0.01 -0.03 0.05 0.00 -0.07 0.08 -0.01 -0.04 0.04 0.09 0.06 -0.04 -0.13 0.01 0.01 0.10 0.01 -0.02 -0.14 0.09 -0.10 0.09 0.09 -0.13 0.07 0.11 -0.13 -0.04 0.13 -0.17 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