Gaussian 09 GINC-KIMIK2023 CBGUSER 000290800 EM64L-G09RevD.01 11-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 226.18759999999986 0 1 AuxInfo=1/0/N:11,8,6,16,14,15,12,13,7,10,9,5,4,2,3,1/E:(5,6)(7,8)(14,15)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,13.1,14.1,15.1/rA:31SO1O1O1NCCCC3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s1;;s1;;s6;s6;s4s5s7;s1;s8;s10;s10;s12;s13;s14s15;s6;s6;s7;s7;s8;s8;s5;s11;s11;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3358.inp" -scrdir="/scratch/" chk=000290800.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 000290800 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 16 16 16 14 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 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 2 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 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 1 1 1 1 4 5 5 6 6 6 6 7 7 7 8 8 8 10 10 11 11 11 12 12 13 13 14 14 15 15 16 2 3 5 10 9 9 23 7 8 17 18 9 19 20 11 21 22 12 13 24 25 26 14 27 15 28 16 29 16 30 31 1.4372 1.4517 1.7529 1.716 1.2186 1.4063 1.0295 1.5328 1.5353 1.1074 1.109 1.5122 1.1086 1.1139 1.5258 1.109 1.1083 1.3988 1.4022 1.0966 1.096 1.096 1.3998 1.1001 1.3951 1.0968 1.3969 1.0893 1.4017 1.0887 1.091 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 5 1 1 9 7 7 7 8 8 17 6 6 6 9 9 19 6 6 6 11 11 21 4 4 5 1 1 12 8 8 8 24 24 25 10 10 14 10 10 15 12 12 16 13 13 16 14 14 15 1 1 1 1 1 1 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 3 5 10 5 10 10 9 23 23 8 17 18 17 18 18 9 19 20 19 20 20 11 21 22 21 22 22 5 7 7 12 13 13 24 25 26 25 26 26 14 27 27 15 28 28 16 29 29 16 30 30 15 31 31 119.7249 108.0147 111.5817 100.5691 109.72 105.7863 123.9373 117.4859 118.474 112.1214 110.4308 108.9045 109.9354 109.6385 105.5948 112.1891 110.4343 109.9496 110.6677 108.1194 105.2205 111.5453 110.0403 109.9115 109.9077 109.8975 105.3568 118.7462 124.1149 117.1387 120.6416 119.2745 120.0673 111.0148 111.8043 111.8112 107.2382 107.2469 107.4771 119.8972 120.2588 119.8385 120.0376 120.0018 119.9592 119.9338 119.7435 120.3225 119.8223 120.1127 120.0647 120.2415 119.9793 119.7791 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 10 10 2 2 3 3 5 5 1 1 23 23 8 8 8 17 17 17 18 18 18 7 7 7 17 17 17 18 18 18 6 6 19 19 20 20 6 6 6 21 21 21 22 22 22 1 1 13 13 1 1 12 12 10 10 27 27 10 10 28 28 12 12 29 29 13 13 30 30 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 5 5 5 5 5 5 10 10 10 10 10 10 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 9 23 9 23 9 23 12 13 12 13 12 13 4 7 4 7 9 19 20 9 19 20 9 19 20 11 21 22 11 21 22 11 21 22 4 5 4 5 4 5 24 25 26 24 25 26 24 25 26 14 27 14 27 15 28 15 28 16 29 16 29 16 30 16 30 15 31 15 31 14 31 14 31 61.625 -114.6251 -172.1419 11.6081 -57.9715 125.7785 -36.6154 141.9034 -171.706 6.8128 80.6067 -100.8746 6.2053 -173.9442 -177.5792 2.2712 -65.3252 170.7062 55.03 57.6436 -66.325 177.9988 173.1623 49.1938 -66.4824 179.7552 57.4995 -58.0917 56.5071 -65.7485 178.6602 -59.1544 178.59 62.9987 106.8364 -73.0053 -129.3253 50.833 -14.5746 165.5837 179.8237 -60.4664 60.0982 -57.8444 61.8655 -177.5699 57.6625 177.3723 -62.063 178.6388 -2.2088 0.1317 179.2842 -178.6974 0.8777 -0.1699 179.4051 -0.034 179.8192 -179.1901 0.6631 0.1098 179.9319 -179.4655 0.3566 -0.0258 -179.9896 -179.8782 0.158 -0.0121 179.9517 -179.8343 0.1295 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 168 186 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 31 31 31 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= 8515 NPrTT= 42575 LenC2= 7787 LenP2D= 24961. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 9.36D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00107 0.00287 0.00330 0.00410 0.00663 0.00808 0.00911 0.01865 0.02021 0.02079 0.02090 0.02096 0.02109 0.02114 0.02123 0.02153 0.02261 0.03463 0.03544 0.03806 0.04243 0.04784 0.04824 0.05307 0.05519 0.05550 0.08351 0.08642 0.09364 0.09766 0.10818 0.12184 0.12240 0.13171 0.13616 0.15294 0.15820 0.15910 0.15980 0.15995 0.16001 0.16003 0.16008 0.16115 0.17809 0.18670 0.19329 0.21641 0.21967 0.22011 0.22215 0.22773 0.24338 0.24730 0.25339 0.25993 0.28914 0.29771 0.30220 0.30948 0.31381 0.32355 0.32569 0.32713 0.32808 0.32844 0.33092 0.33108 0.34038 0.34087 0.34132 0.34190 0.34647 0.34766 0.34931 0.35001 0.41595 0.41900 0.42847 0.44335 0.45592 0.45772 0.45947 0.47063 0.55321 0.95484 0.98508 RFO step: Lambda=-1.24027324D-08. 1 2 0.00065673 0.00000026 0.00000024 0.00000020 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 3.05049 3.07482 3.52555 3.57301 2.38695 2.63216 1.94113 2.93160 2.92057 2.09795 2.09402 2.90221 2.09396 2.08601 2.91654 2.09398 2.09457 2.65144 2.65313 2.08820 2.09102 2.09078 2.67265 2.06565 2.67257 2.06877 2.67485 2.06839 2.67413 2.06882 2.06999 2.11504 1.92083 1.92518 1.75317 1.89859 1.82370 2.16222 1.94559 2.15984 1.98022 1.93134 1.88448 1.90931 1.90721 1.84618 2.00767 1.91902 1.92193 1.88709 1.84454 1.87822 1.96341 1.91126 1.90240 1.91330 1.91608 1.85415 2.13009 2.15720 1.99589 2.07164 2.03087 2.17953 1.94209 1.93928 1.93968 1.88015 1.88068 1.87917 2.03951 2.11049 2.13302 2.04395 2.10478 2.13428 2.10066 2.08335 2.09917 2.09602 2.08720 2.09995 2.10668 2.08881 2.08769 0.95038 -2.00857 -3.08327 0.24096 -1.11640 2.20784 -0.58077 2.51201 -2.93957 0.15321 1.48303 -1.70736 0.14275 -3.00142 3.07963 -0.06453 -1.04210 3.10611 1.03941 1.11165 -1.02333 -3.09002 3.12451 0.98953 -1.07716 -3.11539 1.03562 -0.98595 1.00203 -1.13014 3.13147 -1.01161 3.13940 1.11783 2.21463 -0.92435 -1.91649 1.22772 0.09063 -3.04835 3.13451 -1.05365 1.03854 -1.01766 1.07737 -3.11363 1.01284 3.10787 -1.08313 3.09460 -0.06613 0.00631 3.12877 -3.09783 0.02350 -0.00842 3.11290 -0.00005 3.13773 -3.12223 0.01555 0.00424 3.13900 -3.11671 0.01804 -0.00365 -3.14066 -3.14139 0.00478 0.00146 3.13847 -3.13324 0.00377 0.00001 0.00001 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-0.00001 0.00032 0.00000 0.00033 0.00052 0.00041 0.00065 0.00054 0.00058 0.00047 0.00022 0.00023 -0.00016 -0.00015 0.00027 0.00024 0.00014 0.00028 0.00024 0.00015 0.00028 0.00025 0.00015 0.00012 0.00019 0.00017 0.00008 0.00015 0.00013 0.00006 0.00012 0.00010 -0.00047 -0.00048 -0.00053 -0.00054 -0.00035 -0.00036 0.00006 0.00008 0.00005 0.00002 0.00004 0.00001 0.00001 0.00002 -0.00001 -0.00012 -0.00009 0.00000 0.00003 0.00009 0.00008 -0.00002 -0.00004 0.00001 0.00001 -0.00002 -0.00002 0.00003 0.00003 0.00005 0.00005 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00001 -0.00003 0.00007 -0.00001 -0.00001 0.00000 -0.00002 0.00002 -0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00003 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00004 -0.00001 -0.00005 0.00001 0.00002 -0.00003 -0.00004 0.00005 0.00002 -0.00007 -0.00001 0.00006 -0.00003 0.00001 0.00004 0.00002 0.00004 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-0.00003 0.00001 -0.00011 -0.00002 0.00000 0.00002 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00008 0.00002 -0.00001 0.00014 -0.00026 0.00010 0.00012 -0.00009 0.00004 0.00000 -0.00004 0.00005 0.00005 -0.00010 -0.00002 -0.00011 0.00013 0.00004 0.00008 0.00000 -0.00003 -0.00001 -0.00003 0.00005 0.00001 -0.00013 0.00009 0.00004 -0.00006 0.00002 0.00003 0.00001 -0.00005 0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00002 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00029 0.00045 0.00029 0.00045 0.00032 0.00048 0.00109 0.00100 0.00118 0.00109 0.00111 0.00102 0.00005 0.00005 -0.00014 -0.00014 0.00019 0.00011 0.00009 0.00010 0.00002 0.00000 0.00019 0.00011 0.00009 0.00015 0.00020 0.00021 0.00019 0.00025 0.00025 0.00012 0.00018 0.00018 -0.00055 -0.00056 -0.00055 -0.00055 -0.00038 -0.00038 0.00007 0.00007 0.00006 0.00002 0.00002 0.00000 0.00005 0.00004 0.00003 -0.00013 -0.00003 -0.00003 0.00007 0.00012 -0.00001 0.00002 -0.00011 0.00005 0.00003 -0.00006 -0.00008 -0.00003 -0.00003 0.00010 0.00010 -0.00006 -0.00001 -0.00004 0.00001 0.00005 0.00000 0.00004 -0.00001 3.05049 3.07482 3.52537 3.57308 2.38697 2.63222 1.94112 2.93166 2.92057 2.09792 2.09403 2.90209 2.09395 2.08601 2.91657 2.09398 2.09455 2.65144 2.65312 2.08819 2.09102 2.09078 2.67265 2.06565 2.67258 2.06877 2.67486 2.06840 2.67414 2.06882 2.06999 2.11503 1.92081 1.92510 1.75319 1.89858 1.82384 2.16196 1.94570 2.15996 1.98013 1.93138 1.88448 1.90927 1.90726 1.84623 2.00757 1.91900 1.92182 1.88722 1.84458 1.87830 1.96341 1.91124 1.90239 1.91327 1.91614 1.85416 2.12995 2.15729 1.99594 2.07159 2.03089 2.17956 1.94210 1.93923 1.93969 1.88017 1.88068 1.87918 2.03950 2.11048 2.13304 2.04393 2.10480 2.13427 2.10065 2.08337 2.09916 2.09602 2.08720 2.09995 2.10669 2.08880 2.08769 0.95067 -2.00812 -3.08299 0.24141 -1.11608 2.20832 -0.57968 2.51301 -2.93839 0.15431 1.48414 -1.70634 0.14280 -3.00137 3.07949 -0.06467 -1.04191 3.10621 1.03950 1.11175 -1.02331 -3.09002 3.12470 0.98964 -1.07707 -3.11524 1.03583 -0.98574 1.00222 -1.12989 3.13172 -1.01150 3.13958 1.11801 2.21408 -0.92490 -1.91704 1.22717 0.09025 -3.04873 3.13458 -1.05358 1.03859 -1.01764 1.07739 -3.11363 1.01289 3.10792 -1.08310 3.09446 -0.06616 0.00628 3.12884 -3.09770 0.02349 -0.00840 3.11280 0.00000 3.13777 -3.12230 0.01547 0.00422 3.13897 -3.11661 0.01815 -0.00370 -3.14066 -3.14143 0.00479 0.00151 3.13847 -3.13320 0.00376 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000005 0.002627 0.000657 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.019025e-08 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 1 1 1 1 4 5 5 6 6 6 6 7 7 7 8 8 8 10 10 11 11 11 12 12 13 13 14 14 15 15 16 2 3 5 10 9 9 23 7 8 17 18 9 19 20 11 21 22 12 13 24 25 26 14 27 15 28 16 29 16 30 31 1.6143 1.6271 1.8656 1.8908 1.2631 1.3929 1.0272 1.5513 1.5455 1.1102 1.1081 1.5358 1.1081 1.1039 1.5434 1.1081 1.1084 1.4031 1.404 1.105 1.1065 1.1064 1.4143 1.0931 1.4143 1.0947 1.4155 1.0945 1.4151 1.0948 1.0954 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 5 1 1 9 7 7 7 8 8 17 6 6 6 9 9 19 6 6 6 11 11 21 4 4 5 1 1 12 8 8 8 24 24 25 10 10 14 10 10 15 12 12 16 13 13 16 14 14 15 1 1 1 1 1 1 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 3 5 10 5 10 10 9 23 23 8 17 18 17 18 18 9 19 20 19 20 20 11 21 22 21 22 22 5 7 7 12 13 13 24 25 26 25 26 26 14 27 27 15 28 28 16 29 29 16 30 30 15 31 31 121.1827 110.0552 110.3046 100.4492 108.7813 104.4903 123.8859 111.4742 123.7497 113.4585 110.6574 107.973 109.3955 109.2752 105.7782 115.031 109.9517 110.1185 108.1224 105.6843 107.6139 112.4952 109.5074 108.9994 109.6241 109.7835 106.2348 122.0451 123.5984 114.3563 118.6964 116.3602 124.878 111.2738 111.1128 111.1356 107.7244 107.7549 107.6685 116.8554 120.9222 122.2129 117.1094 120.5948 122.2851 120.3587 119.3671 120.2739 120.0932 119.5875 120.3182 120.7037 119.6798 119.616 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 2 2 3 3 10 10 2 2 3 3 5 5 1 1 23 23 8 8 8 17 17 17 18 18 18 7 7 7 17 17 17 18 18 18 6 6 19 19 20 20 6 6 6 21 21 21 22 22 22 1 1 13 13 1 1 12 12 10 10 27 27 10 10 28 28 12 12 29 29 13 13 30 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 5 5 5 5 5 5 10 10 10 10 10 10 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 9 23 9 23 9 23 12 13 12 13 12 13 4 7 4 7 9 19 20 9 19 20 9 19 20 11 21 22 11 21 22 11 21 22 4 5 4 5 4 5 24 25 26 24 25 26 24 25 26 14 27 14 27 15 28 15 28 16 29 16 29 16 30 16 30 15 31 15 31 14 31 14 54.4526 -115.0826 -176.6585 13.8062 -63.9649 126.4998 -33.2759 143.9278 -168.4252 8.7785 84.9716 -97.8247 8.1787 -171.9686 176.4499 -3.6975 -59.7078 177.9668 59.5541 63.6927 -58.6327 -177.0454 179.0215 56.6961 -61.7166 -178.4987 59.3369 -56.4908 57.4122 -64.7522 179.4201 -57.9612 179.8745 64.0467 126.8889 -52.9612 -109.8068 70.3431 5.1925 -174.6576 179.5942 -60.3695 59.5038 -58.3075 61.7288 -178.3979 58.0317 178.0681 -62.0587 177.3074 -3.7892 0.3618 179.2652 -177.4925 1.3462 -0.4826 178.3561 -0.0026 179.7789 -178.8908 0.8907 0.2432 179.8514 -178.5744 1.0338 -0.2091 -179.9465 -179.9886 0.274 0.0837 179.8213 -179.5216 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 226.18759999999986 AuxInfo=1/0/N:11,8,6,16,14,15,12,13,7,10,9,5,4,2,3,1/E:(5,6)(7,8)(14,15)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,13.1,14.1,15.1/rA:31SO1O1O1NCCCC3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s1;;s1;;s6;s6;s4s5s7;s1;s8;s10;s10;s12;s13;s14s15;s6;s6;s7;s7;s8;s8;s5;s11;s11;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.437234 0.000000 1.451659 2.498390 0.000000 2.998920 3.191070 4.296749 0.000000 1.752862 2.587739 2.472507 2.260714 0.000000 4.829501 5.630971 5.357674 3.399920 3.163697 0.000000 4.155898 4.614383 4.938262 2.416311 2.490863 1.532789 0.000000 5.308689 6.166908 5.984328 3.490207 3.904990 1.535338 2.545409 0.000000 2.793304 3.257093 3.815763 1.218562 1.406288 2.527231 1.512185 3.084501 0.000000 1.716033 2.612430 2.594840 3.087656 2.766574 5.167225 4.758390 5.142400 3.327682 0.000000 6.368101 7.399190 6.812830 4.929311 5.038576 2.530956 3.899313 1.525758 4.470436 6.072188 0.000000 2.710783 3.065952 3.884592 2.770234 3.474883 5.472008 4.930505 5.191760 3.498288 1.398831 6.244364 0.000000 2.695195 3.800247 2.899142 4.285080 3.661366 5.732068 5.654555 5.584981 4.370816 1.402174 6.200763 2.426564 0.000000 4.007798 4.425653 5.011484 3.823263 4.714806 6.269393 5.939425 5.671962 4.626853 2.422415 6.530355 1.399783 2.799060 0.000000 3.994459 4.960069 4.289902 5.028484 4.850805 6.495136 6.550197 6.032404 5.314707 2.422996 6.487486 2.801372 1.395127 2.426615 0.000000 4.509814 5.210717 5.171923 4.835881 5.284325 6.737380 6.673187 6.071290 5.419787 2.794090 6.646264 2.421213 2.419944 1.396925 1.401688 0.000000 4.474694 5.469041 4.723351 3.791874 2.884543 1.107361 2.181903 2.177819 2.772083 4.889671 2.753904 5.464646 5.263811 6.291475 6.115147 6.581733 0.000000 5.820871 6.558799 6.267496 4.350664 4.101844 1.109021 2.163533 2.175249 3.470737 6.261895 2.770889 6.563980 6.811035 7.355133 7.573846 7.822879 1.765354 0.000000 4.402171 4.729152 5.012860 3.179956 2.734791 2.182888 1.108610 3.501226 2.167741 5.341909 4.704862 5.657953 6.256015 6.786779 7.289699 7.521673 2.570941 2.439261 0.000000 4.911611 5.163330 5.863067 2.556014 3.391707 2.180672 1.113907 2.759952 2.138973 5.371907 4.187048 5.268049 6.364296 6.185231 7.139629 7.058338 3.103574 2.546203 1.765845 0.000000 4.613076 5.506692 5.382115 2.889335 3.475248 2.180384 2.779366 1.108991 2.727098 4.192809 2.170277 4.170070 4.622336 4.577022 4.991368 4.968604 2.556506 3.096383 3.829180 3.067570 0.000000 5.942454 6.611031 6.784094 3.624454 4.548649 2.178217 2.781730 1.108301 3.457218 5.751167 2.169629 5.558420 6.338019 5.980378 6.709781 6.541710 3.095843 2.532218 3.752063 2.531765 1.763290 0.000000 2.407920 3.299177 2.557073 3.171494 1.029488 3.036172 2.624527 4.060344 2.101894 3.547756 5.012981 4.422824 4.193346 5.613910 5.431587 6.037649 2.496292 3.819739 2.579394 3.680414 3.846930 4.815905 0.000000 6.934043 7.955755 7.454759 5.364239 5.761555 3.489371 4.712933 2.175000 5.125316 6.383590 1.096645 6.395070 6.430164 6.449194 6.483538 6.491998 3.768178 3.777628 5.616488 4.859615 2.504711 2.503066 5.865355 0.000000 6.115226 7.288897 6.343865 5.212911 4.891902 2.806370 4.230408 2.184380 4.632716 5.831764 1.096032 6.223461 5.758794 6.524348 6.081428 6.455877 2.574979 3.145877 4.939624 4.759699 2.541739 3.094634 4.740804 1.765306 0.000000 7.173230 8.156893 7.571685 5.654694 5.705758 2.803585 4.231121 2.184468 5.097432 7.038815 1.096035 7.230382 7.212238 7.578492 7.559731 7.735945 3.110847 2.589321 4.878616 4.432072 3.095449 2.542602 5.556640 1.765406 1.767522 0.000000 2.876686 2.785477 4.255184 2.237424 3.441101 5.414270 4.605953 5.235766 3.192558 2.172048 6.474056 1.100090 3.425509 2.168399 3.901402 3.417321 5.576399 6.452630 5.284909 4.777869 4.315224 5.431427 4.462731 6.676485 6.600522 7.381018 0.000000 2.842912 4.083474 2.473967 4.911899 3.773748 5.888798 5.916709 5.929967 4.744120 2.169551 6.417309 3.420138 1.096772 3.895807 2.162762 3.414944 5.234299 6.908926 6.383522 6.761456 5.086295 6.801343 4.052799 6.755232 5.818136 7.367891 4.330944 0.000000 4.868963 5.079974 5.986708 4.167697 5.465704 6.783367 6.384306 6.062744 5.148831 3.408134 6.963120 2.158490 3.888403 1.089347 3.415483 2.162088 6.957510 7.828793 7.276453 6.447964 4.999825 6.184756 6.414482 6.774800 7.101918 7.983843 2.487624 4.985150 0.000000 4.852752 5.895268 4.893249 6.031545 5.678068 7.156605 7.375526 6.657553 6.222925 3.410739 6.896512 3.890040 2.157683 3.412359 1.088672 2.163077 6.678011 8.196991 8.100728 8.016482 5.665417 7.401043 6.134355 6.837134 6.370022 7.957450 4.990070 2.489048 4.314213 0.000000 5.600775 6.271432 6.228827 5.748061 6.330730 7.545234 7.571101 6.720734 6.384574 3.885093 7.159658 3.410278 3.407290 2.159812 2.161954 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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 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 0.74090 1.22758 0.97491 1.00634 1.15756 0.37908 1.79704 1.80094 1.80130 0.20934 0.20784 0.20672 0.71123 0.76150 0.77217 0.47248 0.40293 0.20456 1.13254 0.85901 0.96124 1.02016 1.20965 1.07505 1.12590 0.42394 0.32494 0.36421 1.13252 0.85906 0.95569 1.02097 1.22001 1.23874 0.95715 0.46121 0.46110 0.27364 1.13242 0.85924 0.96915 0.84223 1.25859 1.04427 1.11747 0.36578 0.37408 0.26637 1.15929 0.83095 0.81552 0.82785 0.93250 1.15666 1.00062 0.24433 0.49350 0.25533 1.17430 0.81425 0.72644 0.61113 0.91843 0.85471 0.88551 0.21388 0.02985 0.13982 1.17423 0.81416 0.72333 0.67164 0.85449 0.90532 0.93224 0.09564 0.15077 0.20671 1.17427 0.81430 0.72470 0.60312 0.91957 0.85359 0.89223 0.19066 0.03660 0.13737 1.17456 0.81400 0.79841 0.23230 0.91930 0.73626 0.82911 0.00169 0.11325 0.03878 1.17419 0.81391 0.75022 0.51901 0.87109 0.86218 0.95615 0.18391 -0.00745 0.00030 1.17422 0.81435 0.72600 0.67673 0.92082 0.89530 0.90511 0.21988 0.16927 0.19480 1.17441 0.81399 0.76194 0.52137 0.80116 0.88014 0.92592 0.12743 0.08976 0.05648 1.17438 0.81403 0.75541 0.54218 0.79805 0.86248 0.95697 0.13281 0.02716 0.20104 1.17438 0.81413 0.75669 0.51939 0.80759 0.86858 0.94896 0.14047 0.05957 0.14492 1.17438 0.81414 0.75629 0.51296 0.81835 0.87449 0.93171 0.18970 0.10400 0.02829 1.17443 0.81411 0.76125 0.52464 0.80162 0.88376 0.92243 0.19375 0.16600 -0.02478 0.51433 0.28981 0.51291 0.27083 0.50882 0.25615 0.50404 0.25186 0.51364 0.26264 0.51317 0.28486 0.47976 0.15781 0.51436 0.26196 0.51457 0.27302 0.51455 0.27412 0.50186 0.19361 0.50779 0.20558 0.51646 0.23610 0.51692 0.23826 0.51703 0.24162 -1.8756 5.0279 -0.6352 5.4039 -87.8207 -111.7053 -104.9103 13.2055 5.4374 -0.2711 13.6581 -10.2265 -3.4316 13.2055 5.4374 -0.2711 -30.6358 51.0512 45.2183 -7.6848 24.5643 9.1436 3.3827 20.9650 16.7316 -7.3997 -3173.7576 -1890.9435 -724.8010 266.2044 -83.7586 268.2849 -45.5743 -24.6800 -80.7508 -785.4029 -637.7342 -440.7523 -12.6058 -5.8736 105.0877 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 0 226.18759999999986 AuxInfo=1/0/N:11,8,6,16,14,15,12,13,7,10,9,5,4,2,3,1/E:(5,6)(7,8)(14,15)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,13.1,14.1,15.1/rA:31SO1O1O1NCCCC3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s1;;s1;;s6;s6;s4s5s7;s1;s8;s10;s10;s12;s13;s14s15;s6;s6;s7;s7;s8;s8;s5;s11;s11;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.614252 0.000000 1.627123 2.823698 0.000000 3.145226 3.343289 4.596923 0.000000 1.865638 2.855159 2.688724 2.324349 0.000000 4.840196 5.784233 5.326901 3.635493 3.015173 0.000000 4.248561 4.812416 5.107564 2.470027 2.462348 1.551335 0.000000 5.171454 6.291089 5.711593 3.848077 3.594143 1.545501 2.589227 0.000000 2.884162 3.436679 4.027351 1.263122 1.392881 2.604109 1.535781 3.144541 0.000000 1.890755 2.880803 2.864170 3.359430 2.969985 5.397292 4.972804 5.175177 3.540514 0.000000 6.247794 7.532995 6.471507 5.352487 4.767077 2.568230 3.962048 1.543369 4.583961 6.181221 0.000000 2.844515 3.233351 4.140103 3.099245 3.684619 5.871263 5.220953 5.546424 3.762098 1.403084 6.706875 0.000000 2.811305 4.050268 3.058538 4.549084 3.788141 5.889256 5.807381 5.461587 4.537046 1.403976 6.156808 2.488511 0.000000 4.150329 4.602789 5.251896 4.190958 4.925087 6.764835 6.268517 6.150672 4.918015 2.400369 7.168850 1.414308 2.846956 0.000000 4.129977 5.204748 4.461456 5.341509 5.002902 6.779687 6.759001 6.074350 5.527053 2.404354 6.662059 2.852827 1.414262 2.459981 0.000000 4.653238 5.424272 5.378659 5.189396 5.468887 7.170834 6.956835 6.390087 5.682494 2.763700 7.144800 2.455077 2.451439 1.415470 1.415089 0.000000 4.520955 5.602097 4.683669 4.099043 2.784082 1.110186 2.203251 2.181896 2.908052 5.276299 2.791926 5.997108 5.627127 6.956009 6.642982 7.238209 0.000000 5.876667 6.730816 6.312129 4.503172 4.023969 1.108110 2.166896 2.178796 3.528115 6.500244 2.793547 6.931856 6.989663 7.808382 7.858335 8.229195 1.769023 0.000000 4.521062 4.870642 5.265396 3.101651 2.801180 2.192628 1.108078 3.538626 2.155255 5.589203 4.756663 5.903830 6.478332 7.068802 7.549672 7.804667 2.534770 2.479792 0.000000 5.001323 5.405286 6.038284 2.535001 3.350601 2.191625 1.103868 2.842285 2.119846 5.492394 4.266625 5.475521 6.398562 6.404635 7.200542 7.199321 3.114309 2.513230 1.785113 0.000000 4.387721 5.599247 4.978119 3.367545 3.070536 2.181779 2.831359 1.108084 2.797107 4.154501 2.181413 4.557865 4.388127 5.118746 4.969463 5.302028 2.544021 3.094264 3.845874 3.187197 0.000000 5.779381 6.732643 6.535974 3.856809 4.229404 2.175431 2.801240 1.108397 3.440897 5.637411 2.183699 5.744053 6.046702 6.241920 6.517408 6.604969 3.092810 2.528948 3.804738 2.603096 1.772889 0.000000 2.436978 3.500781 2.634139 3.261567 1.027202 2.830517 2.654440 3.635239 2.141270 3.703592 4.576065 4.601852 4.267333 5.800454 5.542449 6.192317 2.248965 3.745342 2.780264 3.706952 3.288943 4.447253 0.000000 6.745542 8.071820 7.006007 5.814023 5.438560 3.531183 4.782075 2.200146 5.225558 6.372251 1.105027 6.807603 6.209979 7.051320 6.481883 6.894093 3.810816 3.807725 5.678148 4.960394 2.527126 2.527999 5.368651 0.000000 6.015830 7.409858 5.965241 5.693111 4.646917 2.839789 4.294488 2.199242 4.786528 6.072437 1.106520 6.812399 5.894309 7.335402 6.501076 7.190552 2.609451 3.163051 4.965010 4.836390 2.547413 3.110347 4.270386 1.786047 0.000000 7.103781 8.307445 7.325391 5.999995 5.488535 2.833291 4.274691 2.199436 5.193273 7.178963 1.106394 7.666005 7.225668 8.168384 7.760198 8.209184 3.147967 2.604807 4.932371 4.471142 3.108754 2.552400 5.221098 1.786293 1.786515 0.000000 2.962875 2.871045 4.486876 2.551761 3.637036 5.830415 4.917473 5.692606 3.455451 2.177101 7.010404 1.093097 3.467807 2.200761 3.945453 3.458747 6.059956 6.831230 5.504641 5.061816 4.829641 5.778678 4.635517 7.210138 7.203729 7.879440 0.000000 2.899986 4.304378 2.540180 5.101738 3.830328 5.889521 5.978150 5.580473 4.830823 2.175816 6.100662 3.466740 1.094747 3.941003 2.202852 3.457939 5.429931 6.961415 6.554369 6.714020 4.579706 6.328007 4.050472 6.233809 5.647935 7.150665 4.350298 0.000000 5.015488 5.232951 6.239625 4.550980 5.693368 7.373475 6.766963 6.725772 5.470258 3.398034 7.803552 2.171777 3.941492 1.094547 3.450989 2.182589 7.691557 8.365335 7.577046 6.738427 5.761611 6.649287 6.627997 7.636559 8.090446 8.753528 2.533980 5.035529 0.000000 4.985147 6.149384 5.032921 6.336993 5.814191 7.402380 7.560429 6.607798 6.420350 3.402879 6.969959 3.947576 2.174308 3.451551 1.094773 2.182907 7.189335 8.452783 8.361105 8.039991 5.531234 7.107962 6.227021 6.691307 6.715935 8.076033 5.040221 2.539744 4.354912 0.000000 5.748464 6.482160 6.432293 6.112034 6.518954 8.030616 7.874647 7.116074 6.659571 3.859089 7.770311 3.443974 3.440886 2.176900 2.175868 1.095390 8.146109 9.058143 8.769540 8.040355 6.053712 7.249548 7.234494 7.383309 7.862745 8.826990 4.364514 4.364797 2.509666 2.509069 0.000000 0.5576211 0.3181797 0.2651779 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= 191 192 192 192 192 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 8515 NPrTT= 42575 LenC2= 7704 LenP2D= 24493. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 1.11D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 192 192 192 192 192 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1104.77527389457 -1104.56348630093 0.211787593634 -1105.18859173289 -0.625105431958 -1105.18229584857 0.006295884325 -1105.33122692216 -0.148931073592 -1105.43761244905 -0.106385526889 -1105.43974459102 -0.002132141974 -1105.44045522861 -0.000710637583 -1105.44048228670 -0.000027058099 -1105.44048605473 -0.000003768027 -1105.44036393028 0.000122124449 -1105.44036392633 0.000000003947 -1105.44036425188 -0.000000325548 -1105.44036437701 -0.000000125124 -1105.44036440818 -0.000000031174 -1105.44036440932 -0.000000001139 -1105.44036440952 -0.000000000197 -1105.44036440953 -0.000000000017 -1105.44036440953 0.000000000002 -1105.44036441 19 1.102803038138e+03 -5.160308306862e+03 1.669907658996e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153351. IVT= 138600 IEndB= 138600 NGot= 939524096 MDV= 745310946 LenX= 745310946 LenY= 745271301 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.37915091e-01 1.97814673e+00 -2.49920884e-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 16 8 8 8 7 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 -0.049732501 0.100480295 0.016889449 0.022227339 -0.142486639 0.129838257 0.033894790 -0.028883300 -0.173826298 0.024733973 0.013616723 0.061380819 -0.055415196 0.017794677 -0.003353074 -0.005516465 0.002598714 -0.003110557 -0.012317721 -0.010451765 0.003238404 0.003173964 -0.000099848 0.002244236 -0.015567064 -0.018129979 -0.043333763 0.031798834 0.055471192 0.020469643 0.000950910 0.006291656 0.000885566 -0.006393898 -0.011858527 0.018000752 -0.003318673 -0.006286391 -0.019304970 -0.000307898 -0.000654133 0.006741040 0.004229655 0.005256635 -0.002257766 0.006210240 0.010266494 0.000847187 0.001256527 0.000580387 -0.001048377 0.000413154 0.000631286 0.000991144 0.002720889 -0.000310080 -0.002354257 0.005868522 0.001235300 -0.004235418 -0.000527118 -0.000273910 -0.000909689 -0.001005724 -0.001253802 -0.000303591 0.008313953 -0.002408889 -0.000186611 0.001579047 0.005340790 0.002208226 0.003330979 -0.001337986 -0.005800891 -0.006769912 -0.000406257 -0.000936237 0.003596815 0.002079724 -0.004704584 -0.000676047 -0.001232814 0.001044058 -0.000118164 0.000161358 0.003272549 0.001684265 0.001590676 -0.003214349 0.001682527 0.002678412 0.000829103 0.173826298 0.032714400 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1105.51548451355 -1105.51550205393 -0.000017540374 -1105.51550182524 0.000000228682 -1105.51550207663 -0.000000251389 -1105.51550213850 -0.000000061869 -1105.51550214800 -0.000000009501 -1105.51550214978 -0.000000001776 -1105.51550214994 -0.000000000160 -1105.51550214993 0.000000000013 -1105.51550214995 -0.000000000026 -1105.51550215 10 1.100997619642e+03 -5.065112210732e+03 1.623744301981e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153351. IVT= 138600 IEndB= 138600 NGot= 939524096 MDV= 745310946 LenX= 745310946 LenY= 745271301 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= 19701 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 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 -88.320405 -18.779489 -18.776214 -18.754666 -14.053683 -10.024960 -9.971562 -9.943736 -9.940048 -9.937729 -9.936930 -9.935658 -9.922082 -9.915153 -9.901737 -9.890407 -7.910590 -5.930199 -5.929370 -5.927613 -0.994477 -0.963785 -0.895639 -0.843210 -0.813711 -0.740691 -0.724692 -0.708702 -0.682977 -0.648808 -0.601773 -0.579262 -0.570427 -0.548856 -0.533296 -0.507175 -0.480668 -0.445239 -0.439236 -0.436534 -0.422985 -0.420406 -0.412231 -0.407041 -0.401864 -0.383811 -0.375670 -0.360035 -0.354065 -0.346579 -0.345887 -0.334689 -0.329444 -0.308467 -0.295612 -0.293863 -0.277226 -0.265251 -0.263419 -0.257574 -0.253751 -0.249162 -0.245082 -0.218858 -0.104416 -0.086779 -0.066357 -0.049141 -0.033725 -0.007777 0.015442 0.048697 0.073821 0.079507 0.095606 0.098459 0.108861 0.112740 0.123432 0.124520 0.131888 0.139360 0.143390 0.147835 0.155522 0.159087 0.168342 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41.545412 191.595217 121.098452 29.118259 29.118667 29.117154 22.044996 15.958281 15.953521 15.954748 15.954614 15.956081 15.956186 15.955911 15.956213 15.958618 15.958767 15.957706 18.408550 17.471110 17.476664 17.477755 2.537178 2.578833 2.851133 2.214708 1.539863 1.450381 1.791419 1.630631 1.518572 2.307583 1.564746 1.495239 1.637677 1.670374 1.290277 1.328627 1.722161 1.763132 1.595756 1.467408 1.130674 1.283566 1.321736 1.519246 2.126070 1.111261 1.777210 1.165933 1.312523 1.489688 1.460094 1.388091 1.164711 1.280260 1.297292 1.053976 2.011369 1.598944 1.906400 1.849961 1.703723 2.164137 2.210813 2.363181 3.091160 2.156526 1.428027 2.272779 2.525537 2.807169 2.867381 1.361633 1.789340 1.043089 1.217909 1.186859 1.178365 1.178909 1.215263 1.017419 1.343996 1.314517 1.224906 1.406462 1.257771 1.389559 1.026542 1.222766 1.044697 1.079462 1.126743 1.242032 1.612717 1.390179 1.344597 1.464288 1.280467 1.241097 1.278042 1.407200 1.384411 1.554591 1.707259 1.679952 1.586562 1.688709 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26 27 28 29 30 31 S O O O N 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 1.165580 -0.496643 -0.580099 -0.229589 -0.716560 -0.368340 -0.528551 -0.346406 0.342344 -0.123505 -0.696494 -0.152618 -0.264514 -0.234666 -0.204287 -0.217199 0.195861 0.216259 0.235032 0.244099 0.223719 0.201964 0.362431 0.223674 0.212411 0.211338 0.304528 0.286628 0.247436 0.244822 0.241345 0.00000 -10.02496 -9.97156 -9.94374 -9.94005 -9.93773 -9.93693 -9.93566 -9.92208 -9.91515 -9.90174 -9.89041 -7.91059 -5.93020 -5.92937 -5.92761 -0.99448 -0.96378 -0.89564 -0.84321 -0.81371 -0.74069 -0.72469 -0.70870 -0.68298 -0.64881 -0.60177 -0.57926 -0.57043 -0.54886 -0.53330 -0.50718 -0.48067 -0.44524 -0.43924 -0.43653 -0.42298 -0.42041 -0.41223 -0.40704 -0.40186 -0.38381 -0.37567 -0.36003 -0.35406 -0.34658 -0.34589 -0.33469 -0.32944 -0.30847 -0.29561 -0.29386 -0.27723 -0.26525 -0.26342 -0.25757 -0.25375 -0.24916 -0.24508 -0.21886 -0.10442 -0.08678 -0.06636 -0.04914 -0.03373 -0.00778 0.01544 0.04870 0.07382 0.07951 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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 -88.32040 -18.77949 -18.77621 -18.75467 -14.05368 -10.02496 -9.97156 -9.94374 -9.94005 -9.93773 -9.93693 -9.93566 -9.92208 -9.91515 -9.90174 -9.89041 -7.91059 -5.93020 -5.92937 -5.92761 -0.99448 -0.96378 -0.89564 -0.84321 -0.81371 -0.74069 -0.72469 -0.70870 -0.68298 -0.64881 -0.60177 -0.57926 -0.57043 -0.54886 -0.53330 -0.50718 -0.48067 -0.44524 -0.43924 -0.43653 -0.42298 -0.42041 -0.41223 -0.40704 -0.40186 -0.38381 -0.37567 -0.36003 -0.35406 -0.34658 -0.34589 -0.33469 -0.32944 -0.30847 -0.29561 -0.29386 -0.27723 -0.26525 -0.26342 -0.25757 -0.25375 -0.24916 -0.24508 -0.21886 -0.10442 -0.08678 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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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 0.74105 1.22735 0.97809 1.00486 1.14842 0.57701 1.79505 1.79761 1.79737 0.21056 0.20864 0.20765 0.66300 0.71130 0.71915 0.49688 0.41918 0.28581 1.13289 0.85885 0.98461 1.01830 1.19993 0.95694 1.09866 0.46790 0.33902 0.42336 1.13286 0.85889 0.97993 1.01422 1.21920 1.24067 0.80410 0.50570 0.50493 0.28313 1.13252 0.85917 0.97407 0.86348 1.24060 1.03752 1.09856 0.38193 0.38553 0.28198 1.15943 0.83088 0.82711 0.82564 0.89672 1.14781 0.98574 0.27552 0.50302 0.18951 1.17432 0.81427 0.72546 0.61907 0.91231 0.85599 0.87954 0.20025 0.04584 0.13378 1.17427 0.81417 0.72520 0.66710 0.84041 0.90573 0.93039 0.09127 0.16672 0.18675 1.17429 0.81431 0.72455 0.60951 0.91009 0.84961 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26 27 28 29 30 31 S O O O N 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 1.011029 -0.480444 -0.543646 -0.255364 -0.641361 -0.360821 -0.502002 -0.336055 0.315575 -0.042688 -0.684611 -0.192567 -0.268021 -0.220817 -0.204144 -0.213304 0.182382 0.214713 0.239800 0.244425 0.214746 0.202193 0.351945 0.221645 0.208861 0.208789 0.307463 0.294345 0.245496 0.243627 0.238814 0.00000 -5.81117663e-01 2.11112629e+00 -7.11810584e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4771 5.3659 -0.1809 5.5685 -85.2870 -111.8211 -107.2315 12.5723 7.6552 -1.1711 16.1596 -10.3746 -5.7850 12.5723 7.6552 -1.1711 -28.7599 46.3629 52.2624 -4.4525 27.8100 19.0761 8.9406 20.8184 15.0489 -7.9360 -3434.4994 -1810.6709 -900.0172 247.6204 -127.3913 223.9496 -18.7368 -69.5753 -45.7513 -809.1051 -697.7589 -451.5017 9.7397 -34.3650 85.3270 0 -1105.5155021 4.065E-9 9.456E-6 12.0142315,-7.7132394,-4.3009921,9.3472002,5.6914639,-0.8707104 C01 [X(C11H15N1O3S1)] -0.5811177 2.1111263 -0.0711811 @ -0.000027336 0.000017165 0.000018100 0.000000998 -0.000004192 0.000007390 0.000009601 0.000000647 -0.000012248 0.000005228 -0.000007481 -0.000011087 0.000025157 -0.000006480 -0.000033024 -0.000013413 -0.000013379 -0.000017519 0.000027133 -0.000019586 0.000000819 0.000005524 0.000003593 0.000008317 -0.000023983 0.000015942 0.000023872 0.000011277 0.000004860 -0.000000448 -0.000003684 0.000005942 -0.000002158 -0.000003155 -0.000007881 0.000000792 -0.000016023 0.000004398 0.000004449 -0.000000573 -0.000003575 0.000006934 0.000005288 0.000003286 0.000003267 -0.000004405 0.000003244 0.000005638 0.000002037 0.000010904 0.000001194 -0.000001598 -0.000001624 -0.000004306 -0.000000530 0.000000421 -0.000004496 -0.000003203 0.000006245 -0.000006056 0.000001055 -0.000002741 -0.000003478 -0.000002000 -0.000009750 -0.000003613 0.000001339 -0.000003305 0.000000475 -0.000001041 -0.000001917 0.000000558 0.000002575 -0.000003859 -0.000002138 0.000001840 -0.000000234 -0.000001889 0.000000955 -0.000000527 0.000000885 0.000004703 0.000004202 0.000002802 -0.000002435 0.000000624 0.000003946 0.000000845 0.000003267 0.000006289 -0.000002173 0.000001793 0.000006736 226.18759999999986 AuxInfo=1/0/N:11,8,6,16,14,15,12,13,7,10,9,5,4,2,3,1/E:(5,6)(7,8)(14,15)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,13.1,14.1,15.1/rA:31SO1O1O1NCCCC3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s1;;s1;;s6;s6;s4s5s7;s1;s8;s10;s10;s12;s13;s14s15;s6;s6;s7;s7;s8;s8;s5;s11;s11;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000290800 EM64L-G09RevD.01 11-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C11H15NO3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 226.18759999999986 0 1 AuxInfo=1/0/N:11,8,6,16,14,15,12,13,7,10,9,5,4,2,3,1/E:(5,6)(7,8)(14,15)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,13.1,14.1,15.1/rA:31SO1O1O1NCCCC3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s1;;s1;;s6;s6;s4s5s7;s1;s8;s10;s10;s12;s13;s14s15;s6;s6;s7;s7;s8;s8;s5;s11;s11;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29188.inp" -scrdir="/scratch/" chk=000290800-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 000290800 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 16 16 16 14 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 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 2 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 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| 0.000156 0.000047 0.080243 0.030982 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.512178e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1234.8548030600 198 456 198 64 64 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 31 31 31 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 0 226.18759999999986 AuxInfo=1/0/N:11,8,6,16,14,15,12,13,7,10,9,5,4,2,3,1/E:(5,6)(7,8)(14,15)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,13.1,14.1,15.1/rA:31SO1O1O1NCCCC3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s1;;s1;;s6;s6;s4s5s7;s1;s8;s10;s10;s12;s13;s14s15;s6;s6;s7;s7;s8;s8;s5;s11;s11;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.614252 0.000000 1.627122 2.823697 0.000000 3.145226 3.343289 4.596923 0.000000 1.865638 2.855158 2.688724 2.324349 0.000000 4.840196 5.784233 5.326901 3.635493 3.015174 0.000000 4.248561 4.812416 5.107563 2.470028 2.462348 1.551335 0.000000 5.171454 6.291089 5.711593 3.848077 3.594143 1.545502 2.589228 0.000000 2.884162 3.436679 4.027350 1.263122 1.392881 2.604109 1.535781 3.144541 0.000000 1.890755 2.880802 2.864170 3.359430 2.969985 5.397292 4.972804 5.175177 3.540513 0.000000 6.247794 7.532994 6.471507 5.352487 4.767077 2.568231 3.962048 1.543369 4.583960 6.181220 0.000000 2.844515 3.233349 4.140102 3.099245 3.684618 5.871263 5.220953 5.546423 3.762097 1.403083 6.706875 0.000000 2.811306 4.050268 3.058538 4.549085 3.788141 5.889256 5.807381 5.461586 4.537045 1.403977 6.156807 2.488511 0.000000 4.150329 4.602789 5.251896 4.190958 4.925086 6.764836 6.268518 6.150672 4.918015 2.400369 7.168851 1.414309 2.846956 0.000000 4.129977 5.204748 4.461456 5.341509 5.002901 6.779687 6.759001 6.074350 5.527052 2.404355 6.662059 2.852827 1.414262 2.459982 0.000000 4.653238 5.424271 5.378659 5.189395 5.468886 7.170833 6.956835 6.390086 5.682493 2.763700 7.144800 2.455077 2.451439 1.415470 1.415090 0.000000 4.520954 5.602097 4.683668 4.099043 2.784082 1.110185 2.203251 2.181897 2.908052 5.276299 2.791926 5.997108 5.627127 6.956009 6.642982 7.238209 0.000000 5.876667 6.730816 6.312129 4.503173 4.023970 1.108110 2.166897 2.178797 3.528115 6.500244 2.793547 6.931856 6.989663 7.808382 7.858335 8.229194 1.769023 0.000000 4.521062 4.870642 5.265396 3.101651 2.801180 2.192628 1.108078 3.538627 2.155255 5.589202 4.756664 5.903830 6.478332 7.068802 7.549672 7.804667 2.534771 2.479792 0.000000 5.001323 5.405286 6.038284 2.535002 3.350601 2.191624 1.103869 2.842284 2.119847 5.492394 4.266624 5.475522 6.398562 6.404636 7.200542 7.199321 3.114309 2.513230 1.785113 0.000000 4.387721 5.599247 4.978120 3.367545 3.070537 2.181779 2.831359 1.108083 2.797107 4.154501 2.181412 4.557865 4.388127 5.118746 4.969463 5.302028 2.544021 3.094264 3.845874 3.187196 0.000000 5.779382 6.732642 6.535973 3.856809 4.229404 2.175431 2.801241 1.108397 3.440897 5.637411 2.183699 5.744053 6.046702 6.241920 6.517407 6.604969 3.092811 2.528948 3.804738 2.603096 1.772889 0.000000 2.436978 3.500781 2.634139 3.261567 1.027202 2.830516 2.654439 3.635239 2.141269 3.703592 4.576065 4.601852 4.267333 5.800455 5.542450 6.192316 2.248965 3.745341 2.780264 3.706952 3.288943 4.447253 0.000000 6.745542 8.071820 7.006007 5.814023 5.438560 3.531183 4.782074 2.200145 5.225558 6.372251 1.105027 6.807603 6.209979 7.051320 6.481883 6.894092 3.810816 3.807725 5.678147 4.960393 2.527126 2.527999 5.368651 0.000000 6.015830 7.409857 5.965241 5.693111 4.646917 2.839789 4.294488 2.199242 4.786527 6.072437 1.106520 6.812399 5.894309 7.335402 6.501075 7.190552 2.609451 3.163051 4.965010 4.836390 2.547412 3.110348 4.270385 1.786047 0.000000 7.103781 8.307445 7.325391 5.999996 5.488535 2.833292 4.274691 2.199436 5.193273 7.178963 1.106394 7.666005 7.225667 8.168384 7.760197 8.209184 3.147968 2.604808 4.932372 4.471141 3.108754 2.552401 5.221097 1.786293 1.786515 0.000000 2.962875 2.871044 4.486876 2.551761 3.637035 5.830415 4.917473 5.692606 3.455451 2.177101 7.010405 1.093097 3.467808 2.200761 3.945454 3.458747 6.059956 6.831231 5.504641 5.061817 4.829641 5.778678 4.635517 7.210138 7.203729 7.879440 0.000000 2.899987 4.304378 2.540181 5.101738 3.830328 5.889521 5.978150 5.580473 4.830823 2.175816 6.100662 3.466740 1.094747 3.941004 2.202852 3.457939 5.429932 6.961415 6.554369 6.714020 4.579706 6.328007 4.050473 6.233809 5.647935 7.150664 4.350299 0.000000 5.015489 5.232950 6.239624 4.550979 5.693367 7.373475 6.766963 6.725772 5.470257 3.398034 7.803553 2.171777 3.941492 1.094547 3.450989 2.182589 7.691557 8.365335 7.577045 6.738427 5.761611 6.649287 6.627997 7.636559 8.090446 8.753528 2.533980 5.035529 0.000000 4.985147 6.149384 5.032922 6.336993 5.814191 7.402380 7.560429 6.607798 6.420350 3.402879 6.969959 3.947576 2.174308 3.451550 1.094773 2.182907 7.189335 8.452783 8.361105 8.039991 5.531235 7.107962 6.227022 6.691308 6.715935 8.076033 5.040221 2.539744 4.354911 0.000000 5.748465 6.482159 6.432293 6.112033 6.518954 8.030617 7.874648 7.116074 6.659570 3.859090 7.770311 3.443975 3.440886 2.176901 2.175868 1.095391 8.146110 9.058143 8.769540 8.040355 6.053713 7.249548 7.234494 7.383309 7.862745 8.826990 4.364515 4.364797 2.509666 2.509069 0.000000 C11H15NO3S 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 0 226.18759999999986 AuxInfo=1/0/N:11,8,6,16,14,15,12,13,7,10,9,5,4,2,3,1/E:(5,6)(7,8)(14,15)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,13.1,14.1,15.1/rA:31SO1O1O1NCCCC3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s1;;s1;;s6;s6;s4s5s7;s1;s8;s10;s10;s12;s13;s14s15;s6;s6;s7;s7;s8;s8;s5;s11;s11;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5576211 0.3181797 0.2651779 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= 8515 NPrTT= 42575 LenC2= 7704 LenP2D= 24493. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 1.11D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 192 192 192 192 192 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1104.79293805532 -1103.95892898543 0.834009069888 -1104.86681795657 -0.907888971138 -1104.40316818407 0.463649772502 -1105.50377691574 -1.100608731679 -1105.48767701955 0.016099896199 -1105.51117899818 -0.023501978636 -1105.51503202365 -0.003853025470 -1105.51532816500 -0.000296141353 -1105.51538022332 -0.000052058319 -1105.51538409881 -0.000003875485 -1105.51540789175 -0.000023792940 -1105.51540469207 0.000003199682 -1105.51540853319 -0.000003841128 -1105.51540850969 0.000000023501 -1105.51540859228 -0.000000082583 -1105.51540864426 -0.000000051986 -1105.51540864572 -0.000000001461 -1105.51540864575 -0.000000000031 -1105.51540864580 -0.000000000047 -1105.51540865 20 1.100998255450e+03 -5.065113627705e+03 1.623745160549e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=198153679. IVT= 138928 IEndB= 138928 NGot= 939524096 MDV= 745310618 LenX= 745310618 LenY= 745270973 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= 19701 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523584 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198023953. 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 8.93D-15 1.04D-09 XBig12= 3.59D+02 6.28D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 8.93D-15 1.04D-09 XBig12= 1.90D+02 2.25D+00. 93 vectors produced by pass 2 Test12= 8.93D-15 1.04D-09 XBig12= 7.23D-01 1.17D-01. 93 vectors produced by pass 3 Test12= 8.93D-15 1.04D-09 XBig12= 3.75D-04 1.57D-03. 63 vectors produced by pass 4 Test12= 8.93D-15 1.04D-09 XBig12= 6.57D-08 2.65D-05. 8 vectors produced by pass 5 Test12= 8.93D-15 1.04D-09 XBig12= 6.02D-12 1.97D-07. 3 vectors produced by pass 6 Test12= 8.93D-15 1.04D-09 XBig12= 1.09D-15 3.79D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 446 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 156.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 159.915 22.665 156.749 2.923 -0.004 153.668 247.447 37.145 293.873 20.559 -9.102 380.719 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1817.400S 2018-04-11T23:48:13.000+02:00 -88.32039 -18.77947 -18.77619 -18.75466 -14.05364 -10.02494 -9.97153 -9.94372 -9.94003 -9.93772 -9.93692 -9.93564 -9.92209 -9.91516 -9.90175 -9.89041 -7.91058 -5.93019 -5.92936 -5.92760 -0.99447 -0.96378 -0.89563 -0.84320 -0.81371 -0.74070 -0.72469 -0.70869 -0.68298 -0.64880 -0.60177 -0.57925 -0.57042 -0.54885 -0.53330 -0.50717 -0.48066 -0.44523 -0.43923 -0.43653 -0.42299 -0.42040 -0.41223 -0.40703 -0.40186 -0.38382 -0.37567 -0.36002 -0.35406 -0.34658 -0.34588 -0.33468 -0.32945 -0.30847 -0.29562 -0.29387 -0.27721 -0.26524 -0.26340 -0.25756 -0.25374 -0.24915 -0.24507 -0.21885 -0.10440 -0.08676 -0.06635 -0.04913 -0.03371 -0.00776 0.01545 0.04871 0.07383 0.07950 0.09562 0.09847 0.10889 0.11276 0.12344 0.12452 0.13189 0.13938 0.14340 0.14784 0.15553 0.15909 0.16835 0.18483 0.18998 0.19581 0.20055 0.20810 0.21465 0.22873 0.23811 0.24636 0.25105 0.25887 0.26197 0.28201 0.29405 0.29771 0.30503 0.31104 0.31602 0.32671 0.33011 0.33360 0.34536 0.35230 0.35722 0.36094 0.38066 0.38106 0.38551 0.39070 0.39622 0.40689 0.41404 0.42901 0.44034 0.44624 0.45424 0.46129 0.46949 0.47307 0.51568 0.52982 0.54820 0.56536 0.56685 0.58134 0.59293 0.61601 0.62917 0.63385 0.63825 0.67673 0.67983 0.68894 0.73620 0.74846 0.76417 0.78008 0.79321 0.82956 0.84868 0.85902 0.87254 0.89165 0.90739 0.92354 0.92777 0.93806 0.95709 0.98026 0.99404 1.00280 1.01044 1.02402 1.04812 1.07126 1.08423 1.10705 1.10873 1.14472 1.15724 1.16772 1.20576 1.23872 1.24068 1.29952 1.31648 1.38065 1.41274 1.45755 1.56606 1.69561 5.04684 5.07516 5.12719 7.35661 22.25543 22.39344 22.50170 22.52292 22.52645 22.59504 22.60679 22.63793 22.64493 22.65135 22.74358 31.44280 41.41858 41.44226 41.54542 191.59523 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 S O O O N 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 1.010759 -0.480443 -0.543648 -0.255470 -0.641415 -0.360891 -0.502097 -0.336036 0.315934 -0.042412 -0.684555 -0.192476 -0.268132 -0.220894 -0.204199 -0.213292 0.182397 0.214734 0.239828 0.244438 0.214691 0.202211 0.351919 0.221635 0.208849 0.208778 0.307454 0.294396 0.245508 0.243632 0.238796 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 S O O O N C C C C C C C C C C C 1.010759 -0.480443 -0.543648 -0.255470 -0.289496 0.036240 -0.017831 0.080866 0.315934 -0.042412 -0.045293 0.114978 0.026264 0.024614 0.039433 0.025504 0.00000 -8.85839426e-01 1.99511220e+00 -1.89726586e-01 1.59914939e+02 2.26647626e+01 1.56749134e+02 2.92269977e+00 -3.89224168e-03 1.53668213e+02 -6.7163 -0.0015 -0.0005 0.0014 4.4546 12.8481 16.7623 25.6106 39.0446 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.5200 25.5201 38.9829 68.6600 85.2618 94.7220 107.5489 134.1165 147.8374 178.9052 219.0525 224.7515 239.4050 248.2773 249.3771 313.0423 350.1277 377.1129 403.0786 436.1552 442.0511 485.3564 505.6353 531.2434 600.9358 625.9987 654.9404 681.3976 692.3570 749.8536 760.3890 814.5970 822.1087 838.8761 848.4414 910.3615 928.6805 932.8096 961.9996 973.6757 980.2351 1003.8310 1006.7117 1014.6984 1045.4233 1049.6000 1071.9731 1081.0584 1109.9606 1163.2067 1173.8064 1182.4731 1203.1146 1229.0992 1288.5825 1305.8844 1308.9075 1315.5572 1337.4692 1362.3383 1383.5949 1392.0479 1438.5055 1448.9455 1452.8312 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