Gaussian 09 GINC-KIMIK2151 CBGUSER 000005344 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 254.20099999999985 0 1 AuxInfo=1/0/N:14,18,15,16,12,13,10,11,17,8,9,7,6,5,3,4,2,1/E:(3,4)(5,6)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,15.1,16.1/rA:31SOO1O1NN2NC3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHH/rB:;s1;s1;s1;s2;;s1;s2s5;s9;s6s10;s8;s8;s10;s12;s13;s7s15s16;s11;s5;s12;s13;s14;s14;s14;s15;s16;s18;s18;s18;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1120.inp" -scrdir="/scratch/" chk=000005344.chk nprocshared=12 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000005344 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 14 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 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 2 2 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 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 1 1 1 1 2 2 5 5 6 7 7 7 8 8 9 10 10 11 12 12 13 13 14 14 14 15 15 16 16 18 18 18 3 4 5 8 6 9 9 19 11 17 30 31 12 13 10 11 14 18 15 20 16 21 22 23 24 17 25 17 26 27 28 29 1.4581 1.4579 1.7229 1.7459 1.3895 1.3654 1.4382 1.0266 1.3361 1.4106 1.0113 1.0113 1.3949 1.395 1.3779 1.4056 1.4727 1.4725 1.3949 1.0864 1.3949 1.0864 1.095 1.0948 1.0944 1.3948 1.087 1.3949 1.087 1.0949 1.0952 1.0949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 5 6 1 1 9 2 17 17 30 1 1 12 2 2 5 9 9 11 6 6 10 8 8 15 8 8 16 10 10 10 22 22 23 12 12 17 13 13 17 7 7 15 11 11 11 27 27 28 1 1 1 1 1 1 2 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 4 5 8 5 8 8 9 9 19 19 11 30 31 31 12 13 13 5 10 10 11 14 14 10 18 18 15 20 20 16 21 21 22 23 24 23 24 24 17 25 25 17 26 26 15 16 16 27 28 29 28 29 29 118.7952 108.0825 107.7468 109.5441 108.6728 102.8147 109.751 118.0881 121.6544 118.5784 104.9931 120.0263 120.0369 119.9361 119.9922 120.0097 119.9981 124.8158 108.7315 126.4526 104.2078 127.768 128.0242 112.3165 119.6042 128.0793 119.9994 121.2911 118.708 119.9946 121.1722 118.832 110.8873 110.3991 111.8536 108.2091 107.4335 107.9123 120.0041 119.307 120.6889 120.0056 119.3046 120.6898 120.0147 119.987 119.9983 110.6303 111.8973 110.5028 107.645 108.2538 107.7713 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 4 8 8 3 3 4 4 5 5 9 6 6 1 1 19 19 2 2 30 30 31 31 1 1 13 13 1 1 12 12 2 2 5 5 9 9 14 14 9 9 9 11 11 11 6 6 6 10 10 10 8 8 20 20 8 8 21 21 12 12 25 25 13 13 26 26 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 5 5 5 5 5 5 8 8 8 8 8 8 6 9 9 9 9 9 9 11 11 17 17 17 17 12 12 12 12 13 13 13 13 10 10 10 10 11 11 11 11 14 14 14 14 14 14 18 18 18 18 18 18 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 9 19 9 19 9 19 12 13 12 13 12 13 11 5 10 2 10 2 10 10 18 15 16 15 16 15 20 15 20 16 21 16 21 11 14 11 14 6 18 6 18 22 23 24 22 23 24 27 28 29 27 28 29 17 25 17 25 17 26 17 26 7 16 7 16 7 15 7 15 -88.2799 106.7016 42.533 -122.4854 157.9474 -7.071 -24.0227 155.9885 -153.9642 26.0469 89.9949 -89.9939 -0.0012 -179.9411 -0.0046 -7.5536 172.5213 157.9347 -21.9905 0.0067 179.9617 -0.1745 179.8853 -179.8889 0.1708 -179.9869 -0.4457 0.0019 179.5431 179.9978 0.3968 0.0089 -179.5921 0.0082 -179.9816 179.9433 -0.0465 -0.0094 -179.9598 179.9804 0.0301 -46.8605 73.0573 -166.7645 133.152 -106.9302 13.248 -124.4455 -4.4193 115.6799 55.5016 175.5278 -64.373 -0.0065 179.9031 -179.5595 0.3501 -0.0152 -179.9256 179.5951 -0.3153 -179.9399 0.0003 0.1517 -179.9081 179.9508 0.0106 -0.1401 179.9197 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 164 186 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= 9591 NPrTT= 48621 LenC2= 8214 LenP2D= 26086. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 5.59D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Using GEDIIS/GDIIS optimizer. local minimum Step number 30 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00040 0.00228 0.00376 0.00616 0.00984 0.01549 0.01553 0.01589 0.01709 0.01762 0.01976 0.02056 0.02122 0.02156 0.02159 0.02169 0.02171 0.02185 0.02419 0.02581 0.03189 0.04241 0.06581 0.07340 0.07431 0.07477 0.07560 0.07913 0.10215 0.11936 0.12991 0.15029 0.15619 0.15834 0.15933 0.16000 0.16003 0.16010 0.16024 0.16029 0.16057 0.16084 0.16130 0.16276 0.18263 0.19917 0.22031 0.22901 0.23874 0.24013 0.24649 0.24874 0.25030 0.25040 0.26085 0.28180 0.29956 0.33498 0.34193 0.34236 0.34262 0.34271 0.34340 0.34432 0.35150 0.35160 0.35199 0.35325 0.35731 0.36458 0.39110 0.42153 0.42357 0.42932 0.43798 0.44785 0.45745 0.45761 0.45974 0.46375 0.46645 0.46823 0.48728 0.49802 0.55468 0.56494 0.87647 RFO step: Lambda=-2.85761884D-08. 1 2 3 0.00148966 0.00000106 0.00000000 0.00000066 0.00000009 0.00000009 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 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 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 3.08531 3.08486 3.92621 3.49478 2.75997 2.67593 2.59957 1.96170 2.57176 2.62294 1.92029 1.92038 2.66033 2.66113 2.65119 2.71952 2.83668 2.83897 2.65286 2.06835 2.65164 2.06773 2.08765 2.09176 2.08873 2.70194 2.07099 2.70167 2.07070 2.08874 2.08247 2.08902 2.13258 1.79064 1.91075 1.87919 1.90225 1.82100 1.88428 1.97131 1.72890 1.97657 1.83684 2.11161 2.11058 2.06083 2.06746 2.06989 2.14580 2.01732 1.90604 2.35965 1.83318 2.22514 2.22475 1.96393 2.08433 2.23445 2.06657 2.09907 2.11734 2.06523 2.10334 2.11459 1.94641 1.95269 1.93621 1.88088 1.87146 1.87237 2.10318 2.08918 2.09082 2.10497 2.08746 2.09073 2.10168 2.10099 2.08051 1.93882 1.92307 1.93584 1.89379 1.87809 1.89274 -2.59040 -0.49420 -0.31983 1.77637 1.69980 -2.48718 -0.32982 2.81953 -2.70338 0.44597 1.57637 -1.55747 0.01772 -3.12389 0.00068 -1.40492 1.75949 2.93063 -0.18815 -0.02993 -3.14096 -0.01043 3.13443 -3.13242 0.01244 3.13434 0.01436 -0.01537 -3.13535 -3.13665 -0.00177 0.01306 -3.13524 -0.01778 3.10819 3.10202 -0.05519 0.03065 3.13844 -3.09533 0.01247 -0.19568 1.91245 -2.28054 2.92690 -1.24816 0.84205 -2.09833 0.00091 2.09689 1.07911 -3.10484 -1.00885 0.01239 -3.13106 3.13214 -0.01132 -0.00780 3.14072 3.14055 0.00588 3.13711 -0.00771 -0.00262 3.13574 -3.13946 0.00537 -0.00481 3.14002 0.00001 0.00007 -0.00003 -0.00002 -0.00006 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 -0.00002 -0.00001 0.00003 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -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 0.00002 0.00024 0.00001 -0.00021 -0.00025 0.00008 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00003 0.00002 -0.00006 0.00006 0.00004 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00012 0.00015 -0.00011 -0.00029 -0.00004 0.00018 0.00004 -0.00024 0.00012 -0.00004 0.00004 0.00001 0.00002 -0.00003 0.00003 0.00001 -0.00004 -0.00008 -0.00004 0.00011 -0.00001 0.00013 -0.00012 -0.00003 0.00004 0.00000 0.00002 -0.00003 0.00002 0.00002 -0.00003 0.00000 0.00000 -0.00003 -0.00007 0.00007 0.00003 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00003 0.00002 -0.00001 -0.00002 0.00007 -0.00001 0.00015 0.00007 0.00007 -0.00001 0.00064 0.00063 0.00060 0.00059 0.00085 0.00085 0.00001 0.00009 -0.00001 0.00055 0.00068 0.00057 0.00070 0.00000 -0.00001 0.00008 0.00013 -0.00008 -0.00003 -0.00002 -0.00005 -0.00002 -0.00005 0.00003 0.00022 0.00003 0.00021 0.00001 -0.00001 -0.00011 -0.00014 -0.00001 0.00001 0.00001 0.00003 0.00060 0.00067 0.00060 0.00057 0.00064 0.00058 -0.00061 -0.00060 -0.00062 -0.00062 -0.00061 -0.00063 -0.00002 -0.00009 0.00001 -0.00006 0.00000 0.00005 -0.00018 -0.00014 0.00010 0.00005 0.00017 0.00012 -0.00009 -0.00004 -0.00014 -0.00008 0.00001 0.00003 0.00014 0.00001 -0.00006 0.00004 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00002 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00002 -0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00003 0.00011 0.00003 -0.00010 0.00005 -0.00008 0.00002 -0.00009 -0.00010 0.00010 0.00002 0.00000 -0.00002 0.00002 0.00004 -0.00006 0.00003 -0.00004 -0.00005 0.00009 0.00004 -0.00005 0.00001 -0.00003 0.00002 0.00002 -0.00002 -0.00002 0.00003 -0.00001 0.00001 0.00000 0.00001 -0.00003 0.00003 -0.00004 0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00000 -0.00002 0.00003 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00034 0.00036 0.00031 0.00033 0.00029 0.00031 0.00067 0.00087 0.00063 0.00084 0.00077 0.00097 -0.00001 -0.00007 0.00003 -0.00014 -0.00026 -0.00002 -0.00014 0.00000 0.00005 0.00005 -0.00013 0.00007 -0.00011 0.00004 0.00016 -0.00017 -0.00005 -0.00008 -0.00022 0.00014 -0.00001 -0.00003 -0.00004 0.00009 0.00007 0.00002 -0.00004 0.00003 -0.00003 -0.00034 -0.00040 -0.00037 -0.00035 -0.00041 -0.00038 -0.00066 -0.00064 -0.00065 -0.00059 -0.00057 -0.00059 0.00008 0.00010 -0.00004 -0.00002 -0.00001 -0.00007 0.00014 0.00008 -0.00014 0.00003 -0.00016 0.00002 0.00010 -0.00007 0.00016 -0.00002 0.00003 0.00028 0.00015 -0.00021 -0.00031 0.00012 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00004 -0.00005 0.00004 0.00002 -0.00003 -0.00001 0.00000 -0.00003 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00010 0.00026 -0.00008 -0.00039 0.00002 0.00010 0.00006 -0.00033 0.00003 0.00006 0.00007 0.00001 0.00000 -0.00001 0.00006 -0.00005 -0.00002 -0.00011 -0.00009 0.00020 0.00003 0.00008 -0.00011 -0.00007 0.00005 0.00001 0.00000 -0.00005 0.00005 0.00001 -0.00002 0.00001 0.00001 -0.00006 -0.00004 0.00003 0.00004 0.00003 0.00000 0.00001 -0.00001 -0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00002 0.00002 -0.00001 -0.00004 0.00041 0.00035 0.00046 0.00040 0.00036 0.00030 0.00131 0.00150 0.00123 0.00143 0.00162 0.00182 -0.00001 0.00002 0.00002 0.00041 0.00042 0.00055 0.00056 0.00000 0.00004 0.00013 0.00001 -0.00001 -0.00014 0.00002 0.00011 -0.00019 -0.00010 -0.00004 -0.00001 0.00016 0.00020 -0.00002 -0.00005 -0.00003 -0.00006 0.00001 -0.00004 0.00005 0.00000 0.00026 0.00027 0.00024 0.00022 0.00023 0.00019 -0.00127 -0.00124 -0.00127 -0.00122 -0.00118 -0.00122 0.00006 0.00001 -0.00003 -0.00008 -0.00001 -0.00002 -0.00004 -0.00006 -0.00004 0.00009 0.00001 0.00013 0.00001 -0.00011 0.00002 -0.00010 3.08534 3.08514 3.92636 3.49458 2.75965 2.67605 2.59959 1.96171 2.57176 2.62294 1.92029 1.92038 2.66034 2.66117 2.65114 2.71955 2.83670 2.83894 2.65285 2.06835 2.65161 2.06773 2.08764 2.09175 2.08872 2.70193 2.07099 2.70167 2.07070 2.08873 2.08246 2.08902 2.13268 1.79090 1.91067 1.87880 1.90226 1.82110 1.88433 1.97098 1.72893 1.97663 1.83691 2.11162 2.11058 2.06083 2.06752 2.06984 2.14579 2.01721 1.90595 2.35985 1.83321 2.22522 2.22464 1.96386 2.08438 2.23447 2.06657 2.09902 2.11739 2.06524 2.10333 2.11460 1.94641 1.95264 1.93617 1.88092 1.87150 1.87240 2.10318 2.08919 2.09081 2.10495 2.08749 2.09073 2.10167 2.10098 2.08053 1.93883 1.92307 1.93586 1.89381 1.87808 1.89270 -2.59000 -0.49385 -0.31937 1.77678 1.70016 -2.48688 -0.32851 2.82104 -2.70215 0.44740 1.57799 -1.55565 0.01771 -3.12387 0.00069 -1.40451 1.75991 2.93118 -0.18759 -0.02994 -3.14092 -0.01030 3.13444 -3.13244 0.01230 3.13435 0.01447 -0.01556 -3.13545 -3.13670 -0.00178 0.01323 -3.13504 -0.01780 3.10814 3.10199 -0.05526 0.03066 3.13841 -3.09528 0.01246 -0.19542 1.91272 -2.28030 2.92712 -1.24793 0.84224 -2.09960 -0.00033 2.09562 1.07789 -3.10602 -1.01007 0.01245 -3.13105 3.13210 -0.01140 -0.00781 3.14070 3.14050 0.00583 3.13707 -0.00763 -0.00261 3.13588 -3.13945 0.00525 -0.00478 3.13992 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000065 0.000009 0.006000 0.001490 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.008538e-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 R32 1 1 1 1 2 2 5 5 6 7 7 7 8 8 9 10 10 11 12 12 13 13 14 14 14 15 15 16 16 18 18 18 3 4 5 8 6 9 9 19 11 17 30 31 12 13 10 11 14 18 15 20 16 21 22 23 24 17 25 17 26 27 28 29 1.6327 1.6324 2.0777 1.8494 1.4605 1.416 1.3756 1.0381 1.3609 1.388 1.0162 1.0162 1.4078 1.4082 1.4029 1.4391 1.5011 1.5023 1.4038 1.0945 1.4032 1.0942 1.1047 1.1069 1.1053 1.4298 1.0959 1.4297 1.0958 1.1053 1.102 1.1055 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 5 6 1 1 9 2 17 17 30 1 1 12 2 2 5 9 9 11 6 6 10 8 8 15 8 8 16 10 10 10 22 22 23 12 12 17 13 13 17 7 7 15 11 11 11 27 27 28 1 1 1 1 1 1 2 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 4 5 8 5 8 8 9 9 19 19 11 30 31 31 12 13 13 5 10 10 11 14 14 10 18 18 15 20 20 16 21 21 22 23 24 23 24 24 17 25 25 17 26 26 15 16 16 27 28 29 28 29 29 122.188 102.5961 109.4781 107.6698 108.9906 104.3357 107.9611 112.9475 99.0588 113.249 105.2432 120.9864 120.9273 118.0771 118.4567 118.5961 122.9456 115.5841 109.2078 135.1981 105.0334 127.4911 127.4687 112.5248 119.4231 128.0247 118.4056 120.2677 121.3148 118.3288 120.5128 121.1573 111.521 111.8812 110.9365 107.7667 107.2265 107.2789 120.5035 119.7011 119.7953 120.6057 119.6029 119.7902 120.4173 120.3777 119.2047 111.0863 110.1838 110.9153 108.5061 107.6066 108.4458 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 4 4 8 8 3 3 4 4 5 5 9 6 6 1 1 19 19 2 2 30 30 31 31 1 1 13 13 1 1 12 12 2 2 5 5 9 9 14 14 9 9 9 11 11 11 6 6 6 10 10 10 8 8 20 20 8 8 21 21 12 12 25 25 13 13 26 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 5 5 5 5 5 5 8 8 8 8 8 8 6 9 9 9 9 9 9 11 11 17 17 17 17 12 12 12 12 13 13 13 13 10 10 10 10 11 11 11 11 14 14 14 14 14 14 18 18 18 18 18 18 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 9 19 9 19 9 19 12 13 12 13 12 13 11 5 10 2 10 2 10 10 18 15 16 15 16 15 20 15 20 16 21 16 21 11 14 11 14 6 18 6 18 22 23 24 22 23 24 27 28 29 27 28 29 17 25 17 25 17 26 17 26 7 16 7 16 7 15 7 -148.4193 -28.3154 -18.325 101.7788 97.3911 -142.505 -18.8971 161.5473 -154.8922 25.5522 90.3194 -89.2362 1.0153 -178.9858 0.0388 -80.496 100.8112 167.9126 -10.7802 -1.7151 -179.9636 -0.5976 179.5898 -179.4747 0.7127 179.5843 0.8227 -0.8807 -179.6423 -179.7171 -0.1016 0.7485 -179.6361 -1.0188 178.0862 177.7327 -3.1623 1.7561 179.8195 -177.3491 0.7143 -11.2118 109.575 -130.6652 167.6991 -71.5141 48.2457 -120.2255 0.052 120.1431 61.8283 -177.8941 -57.8031 0.7101 -179.3966 179.4582 -0.6486 -0.447 179.9499 179.9401 0.337 179.7433 -0.442 -0.1499 179.6649 -179.8777 0.3074 -0.2753 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 254.20099999999985 AuxInfo=1/0/N:14,18,15,16,12,13,10,11,17,8,9,7,6,5,3,4,2,1/E:(3,4)(5,6)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,15.1,16.1/rA:31SOO1O1NN2NC3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHH/rB:;s1;s1;s1;s2;;s1;s2s5;s9;s6s10;s8;s8;s10;s12;s13;s7s15s16;s11;s5;s12;s13;s14;s14;s14;s15;s16;s18;s18;s18;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.059951 0.000000 1.458125 3.648103 0.000000 1.457902 2.817219 2.509884 0.000000 1.722899 2.484975 2.579538 2.602773 0.000000 4.438640 1.389518 4.928734 4.150872 3.639722 0.000000 5.946293 8.686085 6.539754 6.560135 6.547775 9.969876 0.000000 1.745920 4.629528 2.593515 2.608368 2.711270 5.980564 4.200373 0.000000 2.714783 1.365421 3.400444 3.044255 1.438187 2.253318 7.918279 4.034988 0.000000 4.036376 2.229656 4.614646 4.400514 2.514331 2.277480 8.833290 5.204207 1.377903 0.000000 4.844398 2.162489 5.355702 4.870943 3.604211 1.336056 10.014450 6.220056 2.196589 1.405586 0.000000 2.725607 5.656461 2.943115 3.851474 3.502035 6.981668 3.705401 1.394932 4.914673 5.964074 7.097129 0.000000 2.725870 5.180726 3.846214 2.973074 3.502272 6.477184 3.705279 1.394963 4.674900 5.791854 6.745116 2.416096 0.000000 4.839073 3.664406 5.379712 5.469307 3.134418 3.700603 8.821799 5.661840 2.559937 1.472730 2.587447 6.192523 6.244502 0.000000 4.023827 6.925661 4.320182 4.989894 4.700176 8.240482 2.429672 2.416055 6.131834 7.107541 8.297914 1.394898 2.789808 7.181531 0.000000 4.023960 6.542912 4.979386 4.347895 4.700395 7.817719 2.429451 2.416011 5.941446 6.963749 7.999007 2.789716 1.394881 7.226512 2.415903 0.000000 4.535738 7.305620 5.170103 5.189848 5.196775 8.607690 1.410555 2.789818 6.570609 7.548447 8.698449 2.415968 2.416092 7.649313 1.394765 1.394903 0.000000 6.312938 3.570416 6.772477 6.316517 5.010181 2.428349 11.350160 7.657784 3.640983 2.587807 1.472457 8.500126 8.146708 3.220920 9.674094 9.365186 10.065564 0.000000 2.424573 3.358590 3.278416 3.391121 1.026555 4.366466 6.095006 2.779521 2.129478 2.781968 4.071143 3.371397 3.447779 2.912054 4.378085 4.437252 4.830026 5.359343 0.000000 2.891489 5.678609 2.592473 4.201405 3.573872 6.959478 4.568174 2.167987 4.920407 5.910815 7.038326 1.086360 3.409087 6.106297 2.140493 3.875859 3.391529 8.410591 3.523796 0.000000 2.889787 4.796482 4.203631 2.629924 3.572709 6.022311 4.569231 2.166767 4.481382 5.594750 6.387739 3.408307 1.086352 6.199298 3.875981 2.141815 3.392521 7.758446 3.652578 4.320626 0.000000 4.653931 4.067362 4.986172 5.546769 3.011363 4.332171 8.414701 5.362367 2.835012 2.125540 3.356996 5.661820 6.119492 1.095015 6.636981 7.031548 7.262410 4.083368 2.674656 5.439553 6.262659 0.000000 5.021847 4.122341 5.791597 5.589711 3.318394 4.254894 8.379927 5.576513 2.977998 2.119311 3.215580 6.155570 5.943574 1.094790 6.993714 6.808020 7.289805 3.821327 2.853220 6.238337 5.858507 1.773936 0.000000 5.859901 4.340292 6.309251 6.437422 4.181196 4.046149 9.870849 6.747506 3.434010 2.136943 2.758332 7.248162 7.334004 1.094391 8.234088 8.309867 8.721193 2.858940 4.001985 7.103703 7.258640 1.764883 1.770099 0.000000 4.873097 7.764611 4.928456 5.941910 5.481647 9.060171 2.670568 3.396423 6.916486 7.824100 9.056636 2.147492 3.876761 7.782411 1.087010 3.405597 2.162071 10.403637 5.113272 2.448817 4.962970 7.121045 7.636804 8.793683 0.000000 4.873349 7.147744 5.935554 4.960612 5.482093 8.364953 2.670184 3.396418 6.613395 7.589964 8.563357 3.876706 2.147482 7.856527 3.405617 1.087048 2.162235 9.886449 5.203635 4.962888 2.450834 7.767673 7.331391 8.920155 4.311649 0.000000 6.769876 4.191433 7.389197 6.773208 5.345488 3.176088 11.396166 7.948035 4.073581 2.901071 2.122028 8.807498 8.303659 3.187870 9.886884 9.440960 10.175003 1.094898 5.523458 8.806711 7.881645 4.188060 3.517383 2.712284 10.631463 9.881757 0.000000 6.851673 3.891521 7.291843 6.659000 5.728583 2.546461 12.090533 8.291389 4.302128 3.471161 2.137850 9.214377 8.737001 4.281863 10.423459 10.004043 10.781320 1.095189 6.193363 9.140838 8.258485 5.132112 4.844107 3.953051 11.192393 10.487216 1.767821 0.000000 6.723911 4.163645 6.992446 6.911024 5.376398 3.124675 11.768551 8.078768 4.090350 2.950960 2.120418 8.778494 8.707500 3.293196 9.970439 9.908075 10.486356 1.094865 5.683414 8.563481 8.431412 3.965959 4.080185 2.694779 10.612299 10.507675 1.774402 1.769217 0.000000 6.511579 9.325768 6.931197 7.261225 7.091964 10.614542 1.011276 4.787295 8.501003 9.382733 10.612012 4.022902 4.518091 9.286351 2.635307 3.342718 2.107116 11.939361 6.606483 4.709773 5.455142 8.777973 8.888028 10.313240 2.444405 3.677261 12.006821 12.718168 12.284333 0.000000 6.511506 9.123098 7.244494 6.955458 7.091949 10.380026 1.011277 4.787175 8.402312 9.304133 10.444200 4.518127 4.022638 9.311505 3.342906 2.635026 2.107226 11.759355 6.634933 5.454195 4.711036 8.997776 8.782821 10.357097 3.677633 2.443885 11.743684 12.471508 12.247573 1.751018 0.000000 0.9789792 0.1747225 0.1650901 -14.03364 -14.02582 -9.99931 -9.98021 -9.94042 -9.93741 -9.93736 -9.92702 -9.92694 -9.92689 -9.90686 -9.90401 -9.89293 -7.93314 -5.95245 -5.95093 -5.94870 -1.08493 -1.06761 -0.95661 -0.87224 -0.86894 -0.81047 -0.79887 -0.74733 -0.72222 -0.71271 -0.66601 -0.65187 -0.63466 -0.59448 -0.58397 -0.55523 -0.53258 -0.51783 -0.50372 -0.50071 -0.47499 -0.44229 -0.43373 -0.42775 -0.42456 -0.41527 -0.40592 -0.39428 -0.37920 -0.37840 -0.37657 -0.37525 -0.37283 -0.34973 -0.34237 -0.33645 -0.32478 -0.31174 -0.30374 -0.28377 -0.26012 -0.25909 -0.25210 -0.24549 -0.23942 -0.23551 -0.21028 -0.19114 -0.06475 -0.06403 -0.02761 -0.01853 0.01626 0.03481 0.03706 0.04783 0.05904 0.07378 0.08296 0.09171 0.09301 0.10672 0.10740 0.11502 0.12521 0.13636 0.13744 0.14066 0.15338 0.16348 0.16852 0.16984 0.18284 0.19020 0.19533 0.20102 0.20370 0.23302 0.23663 0.24160 0.25672 0.26609 0.26786 0.27560 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 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 0.74091 1.22757 0.97504 1.00625 1.15426 0.37912 1.79942 1.79797 1.80103 0.20856 0.20892 0.20690 0.74264 0.71920 0.76669 0.51431 0.41868 0.21809 1.13250 0.85904 0.97429 0.87921 0.99717 1.18089 1.21952 0.19875 0.30987 0.40969 1.13256 0.85903 0.96006 1.01574 1.23331 1.17860 0.98865 0.45229 0.40527 0.29160 1.13257 0.85901 0.96207 1.02283 1.22704 1.11954 1.05037 0.43503 0.36994 0.32984 1.15916 0.83109 0.79814 0.86422 0.92155 0.94664 1.23777 0.22426 0.25998 0.52550 1.16024 0.82969 0.93629 0.81223 0.72984 1.06763 0.97375 0.04842 0.19958 0.28993 1.15904 0.83141 0.81134 0.76111 0.98906 1.17643 0.98587 0.25462 0.50781 0.21760 1.17416 0.81396 0.73944 0.53452 0.85247 0.89361 0.94721 -0.01014 0.20288 0.07847 1.17432 0.81411 0.77194 0.23870 0.84455 0.83474 0.86809 -0.08341 0.02895 0.13840 1.17416 0.81404 0.74346 0.35887 0.88717 0.91130 0.87983 -0.01196 -0.03542 0.22620 1.17433 0.81396 0.77564 0.30100 0.93899 0.86098 0.81210 -0.05872 0.03637 0.20690 1.17438 0.81402 0.75603 0.52160 0.89462 0.76815 0.95890 -0.00406 0.15759 0.17290 1.17438 0.81402 0.75600 0.52139 0.90782 0.77108 0.94262 0.04546 0.16885 0.10535 1.17412 0.81433 0.72264 0.70595 0.94409 0.88906 0.93002 0.26904 0.15762 0.20353 1.17427 0.81412 0.74643 0.52398 0.90864 0.83116 0.91923 0.16013 0.23898 0.07545 1.17427 0.81412 0.74661 0.52494 0.90188 0.82811 0.92879 0.12517 0.22963 0.11800 1.17444 0.81405 0.77543 0.28869 0.82477 0.77952 0.96330 -0.03754 0.13409 -0.25569 1.17412 0.81434 0.72623 0.68957 0.88939 0.94108 0.93673 0.15756 0.23771 0.20635 0.47766 0.14578 0.51265 0.20316 0.51280 0.20565 0.51237 0.24963 0.51348 0.25117 0.51282 0.23766 0.51717 0.24320 0.51708 0.24310 0.51151 0.25847 0.50841 0.23160 0.51123 0.25179 0.49624 0.19075 0.49619 0.19062 6.8444 -9.3493 0.4856 11.5970 -73.0268 -122.2842 -111.3463 3.1724 5.9900 0.9203 29.1923 -20.0651 -9.1272 3.1724 5.9900 0.9203 201.2771 -32.3995 23.6582 6.9252 -121.3634 6.8027 38.7012 -19.8150 2.0632 4.0144 -5420.1850 -1029.2723 -537.0967 -287.7065 115.0756 -6.9455 1.3472 28.8445 15.8569 -1341.9318 -1143.4608 -280.5339 -33.9733 11.9560 -39.0296 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 0 254.20099999999985 AuxInfo=1/0/N:14,18,15,16,12,13,10,11,17,8,9,7,6,5,3,4,2,1/E:(3,4)(5,6)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,15.1,16.1/rA:31SOO1O1NN2NC3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHH/rB:;s1;s1;s1;s2;;s1;s2s5;s9;s6s10;s8;s8;s10;s12;s13;s7s15s16;s11;s5;s12;s13;s14;s14;s14;s15;s16;s18;s18;s18;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.508418 0.000000 1.632673 4.915360 0.000000 1.632439 3.632297 2.858324 0.000000 2.077658 2.362188 2.908914 3.006735 0.000000 4.718040 1.460511 6.147957 4.438567 3.601491 0.000000 6.036695 6.709420 6.757215 6.747275 6.855211 7.808244 0.000000 1.849359 3.816862 2.845939 2.837218 3.104761 5.133442 4.187338 0.000000 2.904772 1.416042 4.050157 3.154697 1.375633 2.326753 7.392055 3.851718 0.000000 3.932815 2.297961 4.950033 3.753931 2.568929 2.328877 8.711361 5.120258 1.402948 0.000000 4.869216 2.242846 6.118257 4.468679 3.624761 1.360919 8.876605 5.728775 2.255364 1.439106 0.000000 2.807686 4.872809 3.112538 4.084777 3.849735 6.273632 3.726379 1.407786 4.850040 6.184669 6.883489 0.000000 2.810014 3.665931 4.113382 3.130210 3.839624 4.766442 3.726167 1.408211 4.148339 5.329673 5.592587 2.474108 0.000000 4.502806 3.759304 5.122349 4.283034 3.300644 3.774871 9.887509 6.021290 2.604830 1.501107 2.636784 7.005686 6.438990 0.000000 4.114174 5.652592 4.500486 5.215840 5.034298 6.997365 2.445495 2.415141 5.904919 7.273369 7.797137 1.403835 2.842005 8.227930 0.000000 4.114650 4.653395 5.239926 4.509240 5.024484 5.687481 2.444885 2.413986 5.343160 6.562061 6.686594 2.840232 1.403189 7.750859 2.466389 0.000000 4.648697 5.570694 5.415120 5.405722 5.542598 6.753036 1.388000 2.799339 6.128328 7.451996 7.724229 2.460241 2.460808 8.572278 1.429807 1.429661 0.000000 6.251434 3.681125 7.464490 5.639995 5.077076 2.473425 10.214123 7.162287 3.726618 2.644156 1.502317 8.357998 6.929418 3.277743 9.253856 7.989329 9.102730 0.000000 2.464437 3.266253 2.731112 3.407376 1.038086 4.344463 7.664653 3.802722 2.024191 2.787047 4.081691 4.382685 4.714343 3.023700 5.662027 5.919814 6.338366 5.421029 0.000000 2.921129 5.357904 2.642195 4.396459 3.868002 6.794435 4.624493 2.175581 5.069674 6.358851 7.242083 1.094523 3.457127 6.986767 2.183100 3.934401 3.460846 8.726146 4.151941 0.000000 2.929216 3.247991 4.442154 2.695924 3.847752 4.106756 4.621695 2.178303 3.817747 4.806878 4.909067 3.458485 1.094195 5.951010 3.935975 2.180588 3.459785 6.141219 4.746510 4.348576 0.000000 3.980999 4.121098 4.299055 3.955132 2.985019 4.475093 9.684881 5.654668 2.769476 2.165745 3.520391 6.525115 6.286292 1.104737 7.829345 7.630478 8.331521 4.336629 2.428499 6.366439 5.929558 0.000000 5.410014 4.353922 5.916832 5.347096 3.939573 4.256409 10.637257 6.870607 3.274076 2.171882 3.065074 7.761009 7.321846 1.106913 8.964095 8.585919 9.348678 3.449514 3.565488 7.681892 6.880535 1.786613 0.000000 5.008641 4.371113 5.669706 4.435350 4.153893 4.148237 10.465971 6.572658 3.371169 2.158886 2.912247 7.662684 6.875642 1.105308 8.885002 8.216524 9.146551 3.161963 3.933653 7.696302 6.255420 1.779154 1.781506 0.000000 4.974744 6.590604 5.087911 6.184717 5.812721 7.964296 2.688382 3.412220 6.784758 8.167655 8.748436 2.167110 3.937917 9.065877 1.095922 3.460456 2.191493 10.222557 6.341494 2.515783 5.031889 8.606492 9.749487 9.773758 0.000000 4.975341 5.015762 6.216795 5.107730 5.795123 5.827129 2.687309 3.410645 5.899679 7.017223 6.928276 3.935989 2.165346 8.285690 3.460308 1.095769 2.191181 8.113593 6.743384 5.030161 2.510668 8.282421 9.124026 8.674713 4.368078 0.000000 6.870226 4.299541 7.946407 6.415878 5.460382 3.208879 10.965305 7.861432 4.180177 3.001538 2.161829 8.972833 7.751480 3.327789 9.905311 8.815535 9.847561 1.105312 5.662706 9.249488 7.042037 4.426872 3.132607 3.308251 10.823694 8.997479 0.000000 6.853059 3.972493 8.188682 6.201408 5.747083 2.555568 10.219675 7.536455 4.371631 3.516539 2.147971 8.749846 7.111618 4.339951 9.514796 8.037005 9.206456 1.101993 6.227063 9.227882 6.278865 5.373342 4.517858 4.228115 10.502087 8.018647 1.791462 0.000000 6.362033 4.296563 7.524665 5.517740 5.455370 3.206654 10.661612 7.424948 4.166838 2.975152 2.159801 8.686267 7.202290 3.268297 9.646915 8.338391 9.506725 1.105461 5.714875 9.035216 6.338159 4.283727 3.582231 2.784297 10.644528 8.460715 1.784082 1.790903 0.000000 6.617571 7.459409 7.144455 7.474644 7.409039 8.622068 1.016173 4.790764 8.064653 9.421100 9.664292 4.055259 4.555485 10.551395 2.659815 3.371604 2.100344 11.037566 8.150149 4.786295 5.518325 10.286298 11.265596 11.183115 2.468786 3.701028 11.743332 11.078039 11.510028 0.000000 6.616556 6.952774 7.491096 7.141365 7.402652 7.910164 1.016220 4.789250 7.781151 9.042741 9.055399 4.554587 4.053126 10.291255 3.371767 2.658014 2.099790 10.314252 8.276919 5.519857 4.780660 10.178510 11.053662 10.814282 3.702065 2.466289 11.110723 10.215624 10.761750 1.742805 0.000000 0.6932163 0.2077580 0.1746446 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= 207 207 207 207 207 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 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= 9591 NPrTT= 48621 LenC2= 8287 LenP2D= 26219. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 6.35D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 207 207 207 207 207 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1212.92383635858 -1212.74526347219 0.178572886389 -1213.33307045461 -0.587806982427 -1213.41748356399 -0.084413109373 -1213.54314495555 -0.125661391566 -1213.55913499687 -0.015990041315 -1213.56372616473 -0.004591167856 -1213.56407165221 -0.000345487480 -1213.56410685236 -0.000035200155 -1213.56410980585 -0.000002953494 -1213.56397603109 0.000133774762 -1213.56397568700 0.000000344088 -1213.56397634303 -0.000000656030 -1213.56397648025 -0.000000137216 -1213.56397650906 -0.000000028814 -1213.56397651078 -0.000000001714 -1213.56397651087 -0.000000000090 -1213.56397651089 -0.000000000020 -1213.56397651088 0.000000000010 -1213.56397651 19 1.210759227592e+03 -5.757922221894e+03 1.879504217103e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269755447. IVT= 159852 IEndB= 159852 NGot= 2818572288 MDV= 2553785922 LenX= 2553785922 LenY= 2553739685 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.69279141e+00 -3.67827968e+00 1.91041004e-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 7 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 0.037903055 -0.089332700 0.007395900 0.047344575 0.033969386 0.001475204 -0.006424803 0.065754382 -0.153357671 -0.038174047 0.091404971 0.132440903 -0.054610433 -0.019907536 0.017445997 -0.035259054 0.015105283 0.008843558 -0.019123596 0.007663846 -0.002883541 0.030546689 -0.023243963 0.005520705 0.029474416 -0.032692372 -0.015133089 0.006607962 -0.006666591 -0.005242017 -0.016319756 -0.001825055 0.005154997 0.003189549 -0.004015563 -0.012485682 0.000496304 -0.002066730 0.013114876 0.002074430 -0.008294884 -0.003449107 -0.006774168 0.002936532 -0.017831751 -0.011205623 0.006162069 0.015335911 0.042944148 -0.018292251 0.006392321 -0.011639162 -0.004872819 0.001102171 -0.002085312 0.004918718 -0.000351487 -0.004331898 0.003487238 -0.004480168 -0.005076198 0.003787166 0.003103648 0.004207246 -0.002811640 -0.006401601 0.003274179 -0.008346184 0.004097672 -0.004354724 -0.002535671 -0.000342651 0.003726691 -0.001536423 -0.003997553 0.002678707 -0.000772699 0.004919723 -0.001631199 -0.006549090 0.002936828 -0.000879102 0.004615173 0.001328795 -0.003863522 -0.003394692 -0.005738655 0.003902912 -0.001499324 -0.001596068 0.003381735 -0.001148575 0.002681834 0.153357671 0.029695281 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1213.65468412456 -1213.65471524831 -0.000031123755 -1213.65469096046 0.000024287856 -1213.65471522275 -0.000024262291 -1213.65471674789 -0.000001525144 -1213.65471676025 -0.000000012363 -1213.65471677492 -0.000000014663 -1213.65471677535 -0.000000000436 -1213.65471677543 -0.000000000080 -1213.65471677545 -0.000000000013 -1213.65471678 10 1.208796499374e+03 -5.694502011268e+03 1.849729066664e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269755447. IVT= 159852 IEndB= 159852 NGot= 2818572288 MDV= 2553785922 LenX= 2553785922 LenY= 2553739685 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= 23005 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.282072 -18.836244 -18.768509 -18.767264 -14.048494 -14.037429 -14.033375 -9.996582 -9.978527 -9.950819 -9.949124 -9.933366 -9.933229 -9.932138 -9.924458 -9.923234 -9.913728 -9.908301 -7.874239 -5.894565 -5.892226 -5.890761 -1.031658 -0.965506 -0.878446 -0.867088 -0.850454 -0.798280 -0.793034 -0.726248 -0.704447 -0.701239 -0.665598 -0.641341 -0.627494 -0.583192 -0.556184 -0.542694 -0.515485 -0.500430 -0.497511 -0.472387 -0.459919 -0.437449 -0.419736 -0.418839 -0.412977 -0.410891 -0.398893 -0.387159 -0.382098 -0.376160 -0.370674 -0.366673 -0.363162 -0.359440 -0.349922 -0.327598 -0.325260 -0.302950 -0.276253 -0.270459 -0.252078 -0.249560 -0.248871 -0.247103 -0.241526 -0.238352 -0.202234 -0.199863 -0.125492 -0.067694 -0.056044 -0.037863 -0.016528 0.008854 0.012242 0.021285 0.031185 0.042571 0.060698 0.086402 0.087747 0.091489 0.099273 0.103579 0.127700 0.130797 0.141245 0.143361 0.144758 0.153919 0.159604 0.161160 0.169894 0.184187 0.193142 0.205890 0.207872 0.213447 0.229058 0.235709 0.257090 0.260824 0.261256 0.267464 0.285601 0.291478 0.308143 0.312156 0.320499 0.324777 0.329556 0.332346 0.340016 0.347805 0.360715 0.362676 0.371239 0.375982 0.379618 0.386545 0.400926 0.403160 0.407135 0.415878 0.421441 0.434329 0.441336 0.448895 0.460114 0.469940 0.471951 0.481823 0.497409 0.507021 0.510363 0.523176 0.557322 0.578083 0.586536 0.595802 0.601943 0.608993 0.617713 0.627021 0.638447 0.652488 0.666840 0.685640 0.698660 0.714458 0.746411 0.753820 0.764302 0.779778 0.784678 0.808430 0.823244 0.833147 0.847988 0.869914 0.884539 0.892257 0.899584 0.928139 0.938043 0.949426 0.971500 0.999459 1.002751 1.017295 1.028141 1.040547 1.084198 1.099578 1.104222 1.114987 1.129164 1.159099 1.182046 1.201476 1.234728 1.271115 1.326449 1.366131 1.382841 1.389118 1.426968 1.461810 1.575327 1.741900 5.073614 5.101902 5.153674 7.402586 22.255587 22.311419 22.516171 22.533698 22.554045 22.606740 22.608419 22.623399 22.687738 22.714462 22.755047 31.468313 31.474574 31.502294 41.423531 41.441830 41.492531 191.645746 121.097824 29.115927 29.118990 29.119040 22.047867 22.047140 22.046770 15.955276 15.958065 15.953306 15.953768 15.954913 15.954276 15.954872 15.955112 15.955029 15.956387 15.955968 18.405616 17.467074 17.473446 17.477091 2.377295 2.597650 2.857928 1.853603 1.996793 2.120204 1.622819 1.819136 1.931818 1.620045 1.557911 1.677019 2.329034 1.418700 1.866353 1.753549 1.666191 1.278718 1.391393 1.690943 1.712600 1.934258 1.548656 1.463081 1.321115 1.299826 1.296446 2.222387 1.565378 1.017294 1.414770 1.646384 1.193872 1.181567 1.334333 1.474736 2.129450 1.311186 1.681187 2.047568 2.013665 2.069169 1.463579 1.873816 2.027172 2.349283 1.923982 1.530634 2.756750 2.509011 1.396221 2.187091 2.357562 2.348185 2.607924 2.887365 2.228147 1.403606 1.344955 1.223490 1.812510 1.756638 1.371885 1.314433 1.109224 1.119235 1.189326 1.302829 1.305678 1.214101 1.579697 1.541998 1.837420 1.333447 1.422014 1.000989 1.409923 1.316962 1.409162 1.303442 1.737259 1.310215 1.375988 1.492688 1.313266 1.304733 1.669615 1.515620 1.542273 1.779559 1.961222 1.752568 1.804466 1.770630 1.752350 1.883374 1.603274 1.801891 2.455992 2.001120 1.573199 1.950222 2.030160 2.123818 2.384256 2.024951 2.335660 2.191931 2.380594 1.724112 2.435414 2.005842 1.921899 1.925136 2.316584 2.530875 2.794048 2.266876 2.190310 2.493999 2.525112 2.797264 2.356227 2.291972 2.113543 2.387388 2.626518 2.607013 2.551061 2.434884 2.318734 2.569785 2.390602 2.690240 2.700795 2.690493 2.608542 2.720681 2.665691 3.070195 3.111718 2.748938 2.988217 2.911883 2.944327 2.925656 2.978022 2.813772 2.932604 2.728743 3.045323 2.935921 2.697251 2.642580 2.619000 2.954224 2.865629 2.818411 2.579485 2.784249 2.713056 2.649738 3.003066 3.965811 3.931860 3.773800 4.472501 3.172716 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6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 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 0.74109 1.22728 0.97883 1.00410 1.15249 0.60103 1.79754 1.79622 1.79637 0.20953 0.20943 0.20883 0.70125 0.68652 0.69535 0.50041 0.40350 0.38042 1.13265 0.85893 0.97976 0.91830 1.11673 1.21447 1.00571 0.34001 0.42094 0.21666 1.13287 0.85889 0.98100 1.01437 1.20113 1.15549 0.89893 0.48711 0.47878 0.33041 1.13288 0.85888 0.98243 1.01494 1.13007 0.90689 1.21448 0.44639 0.33077 0.49900 1.15980 0.83035 0.87015 0.87035 1.03292 0.91242 0.96747 0.30690 0.34506 0.18464 1.16042 0.82955 0.94564 0.84753 0.76393 0.90950 1.03126 0.03506 0.28240 0.25401 1.15903 0.83141 0.81223 0.75871 0.99454 1.12302 1.03816 0.24328 0.42114 0.30320 1.17437 0.81398 0.74571 0.58390 0.81102 0.91169 0.87505 -0.00637 0.13902 0.04495 1.17439 0.81405 0.77524 0.29642 0.90646 0.86287 0.76257 0.06500 0.16814 -0.00147 1.17431 0.81404 0.75253 0.39226 0.89425 0.81533 0.90110 -0.03034 0.21087 -0.03154 1.17443 0.81401 0.77709 0.33629 0.89414 0.79679 0.87530 -0.07154 0.20446 0.04474 1.17440 0.81406 0.75693 0.53663 0.88011 0.82368 0.90612 -0.02822 0.17149 0.17794 1.17440 0.81405 0.75848 0.53483 0.93179 0.82265 0.85392 0.11510 0.17219 0.00169 1.17417 0.81435 0.72227 0.72128 0.91643 0.93373 0.88736 0.20660 0.22100 0.16580 1.17432 0.81417 0.74609 0.53706 0.91394 0.85152 0.86810 0.18925 0.19403 0.09673 1.17431 0.81417 0.74645 0.53906 0.88400 0.85234 0.89758 0.07796 0.19655 0.20660 1.17447 0.81412 0.77399 0.30551 0.84960 0.83936 0.85867 -0.07321 0.00814 -0.06620 1.17417 0.81437 0.72470 0.70755 0.87229 0.92775 0.94281 0.15549 0.20023 0.22462 0.48923 0.20938 0.50758 0.21324 0.50679 0.21541 0.50834 0.26699 0.50629 0.25424 0.50606 0.25035 0.51338 0.25565 0.51312 0.25406 0.50621 0.25969 0.50558 0.24117 0.50596 0.25626 0.49381 0.19064 0.49357 0.18948 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 N 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 0.909793 -0.204169 -0.538967 -0.516732 -0.480052 -0.059294 -0.684711 -0.093328 0.176339 0.107196 0.154293 -0.213138 -0.179090 -0.763000 -0.385211 -0.389025 0.515553 -0.743971 0.301396 0.279179 0.277804 0.224669 0.239464 0.243584 0.230973 0.232816 0.234105 0.253256 0.237779 0.315546 0.316948 0.00000 8.88798611e-01 -4.82291412e-01 1.08228759e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.2591 -1.2259 2.7509 3.7648 -55.2728 -115.0398 -122.8670 1.8630 18.6323 10.0067 42.4537 -17.3133 -25.1405 1.8630 18.6323 10.0067 72.8685 157.1181 124.6545 -20.2851 6.2456 92.1679 5.3972 61.7645 21.1388 1.8696 -4324.1591 -665.9333 -1766.9253 -359.9729 376.5153 -199.6912 -77.2520 156.6625 -84.8088 -1085.2779 -1086.2989 -365.8563 34.8703 9.9156 -24.5550 0 -1213.6547168 7.887E-9 1.65E-5 31.5633033,-12.8719822,-18.6913211,1.3851195,13.8526433,7.4397137 C01 [X(C11H13N3O3S1)] 0.8887986 -0.4822914 1.0822876 @ 0.000030135 -0.000062442 0.000027672 -0.000037644 0.000023269 0.000041478 0.000000404 -0.000013555 -0.000004155 -0.000034661 0.000054252 0.000009957 0.000023668 0.000006037 -0.000004559 0.000052829 -0.000007468 -0.000039718 0.000001539 -0.000004878 0.000004068 0.000005432 -0.000005092 -0.000035747 -0.000037258 0.000006892 -0.000019165 0.000024543 -0.000012596 0.000014628 -0.000020243 0.000006097 0.000009239 0.000003544 -0.000005565 0.000003707 -0.000002081 -0.000001225 0.000018632 -0.000015294 0.000003700 -0.000010492 0.000000630 0.000002229 0.000005440 -0.000011934 0.000001808 0.000003274 -0.000003456 -0.000002712 -0.000015481 0.000004249 -0.000003819 -0.000000672 0.000009602 0.000005970 -0.000012062 -0.000004021 0.000002663 -0.000001051 -0.000000753 -0.000001776 -0.000003294 0.000001445 0.000001616 0.000002669 0.000003625 0.000004617 0.000003580 0.000002673 0.000001581 0.000001964 -0.000000843 -0.000002585 0.000002993 0.000004364 -0.000003528 -0.000000819 -0.000000886 0.000006631 -0.000008076 -0.000001547 -0.000002476 -0.000000068 0.000001738 0.000007329 0.000005534 -0.000000202 -0.000002672 0.000000810 0.000000406 -0.000002303 -0.000000286 254.20099999999985 AuxInfo=1/0/N:14,18,15,16,12,13,10,11,17,8,9,7,6,5,3,4,2,1/E:(3,4)(5,6)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,15.1,16.1/rA:31SOO1O1NN2NC3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHH/rB:;s1;s1;s1;s2;;s1;s2s5;s9;s6s10;s8;s8;s10;s12;s13;s7s15s16;s11;s5;s12;s13;s14;s14;s14;s15;s16;s18;s18;s18;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000005344 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C11H13N3O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 254.20099999999985 0 1 AuxInfo=1/0/N:14,18,15,16,12,13,10,11,17,8,9,7,6,5,3,4,2,1/E:(3,4)(5,6)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,15.1,16.1/rA:31SOO1O1NN2NC3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHH/rB:;s1;s1;s1;s2;;s1;s2s5;s9;s6s10;s8;s8;s10;s12;s13;s7s15s16;s11;s5;s12;s13;s14;s14;s14;s15;s16;s18;s18;s18;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3776.inp" -scrdir="/scratch/" chk=000005344-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 000005344 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 14 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 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 2 2 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 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| 0.000129 0.000045 0.083071 0.030772 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.478957e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1422.3216873229 214 496 214 70 70 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 0 254.20099999999985 AuxInfo=1/0/N:14,18,15,16,12,13,10,11,17,8,9,7,6,5,3,4,2,1/E:(3,4)(5,6)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,15.1,16.1/rA:31SOO1O1NN2NC3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHH/rB:;s1;s1;s1;s2;;s1;s2s5;s9;s6s10;s8;s8;s10;s12;s13;s7s15s16;s11;s5;s12;s13;s14;s14;s14;s15;s16;s18;s18;s18;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.508418 0.000000 1.632673 4.915360 0.000000 1.632439 3.632297 2.858325 0.000000 2.077659 2.362188 2.908914 3.006736 0.000000 4.718041 1.460512 6.147958 4.438567 3.601491 0.000000 6.036695 6.709420 6.757215 6.747274 6.855211 7.808244 0.000000 1.849360 3.816862 2.845940 2.837219 3.104761 5.133442 4.187337 0.000000 2.904772 1.416042 4.050158 3.154698 1.375633 2.326753 7.392055 3.851719 0.000000 3.932815 2.297960 4.950033 3.753931 2.568929 2.328876 8.711360 5.120258 1.402948 0.000000 4.869216 2.242846 6.118258 4.468679 3.624762 1.360918 8.876605 5.728776 2.255364 1.439106 0.000000 2.807686 4.872808 3.112537 4.084777 3.849734 6.273632 3.726379 1.407786 4.850040 6.184668 6.883489 0.000000 2.810015 3.665931 4.113383 3.130210 3.839624 4.766442 3.726167 1.408211 4.148339 5.329672 5.592587 2.474108 0.000000 4.502807 3.759304 5.122350 4.283034 3.300644 3.774870 9.887508 6.021291 2.604830 1.501107 2.636784 7.005686 6.438990 0.000000 4.114175 5.652592 4.500487 5.215840 5.034298 6.997366 2.445494 2.415141 5.904919 7.273369 7.797138 1.403836 2.842005 8.227931 0.000000 4.114650 4.653394 5.239926 4.509239 5.024484 5.687482 2.444885 2.413985 5.343160 6.562060 6.686594 2.840232 1.403188 7.750859 2.466389 0.000000 4.648697 5.570694 5.415120 5.405722 5.542598 6.753037 1.388000 2.799339 6.128329 7.451996 7.724230 2.460241 2.460809 8.572279 1.429806 1.429662 0.000000 6.251434 3.681125 7.464490 5.639995 5.077076 2.473424 10.214122 7.162287 3.726618 2.644156 1.502317 8.357997 6.929418 3.277743 9.253856 7.989329 9.102731 0.000000 2.464437 3.266253 2.731112 3.407376 1.038086 4.344463 7.664653 3.802723 2.024192 2.787047 4.081691 4.382685 4.714343 3.023700 5.662028 5.919813 6.338367 5.421029 0.000000 2.921130 5.357904 2.642195 4.396459 3.868003 6.794436 4.624492 2.175581 5.069674 6.358851 7.242083 1.094523 3.457128 6.986768 2.183100 3.934401 3.460846 8.726146 4.151942 0.000000 2.929216 3.247991 4.442155 2.695924 3.847752 4.106756 4.621694 2.178302 3.817748 4.806878 4.909067 3.458485 1.094195 5.951011 3.935975 2.180587 3.459785 6.141219 4.746510 4.348576 0.000000 3.980999 4.121099 4.299056 3.955133 2.985020 4.475093 9.684881 5.654669 2.769476 2.165746 3.520391 6.525115 6.286292 1.104737 7.829346 7.630478 8.331522 4.336630 2.428499 6.366440 5.929559 0.000000 5.410014 4.353922 5.916833 5.347096 3.939573 4.256408 10.637257 6.870608 3.274076 2.171883 3.065074 7.761008 7.321846 1.106912 8.964095 8.585918 9.348678 3.449515 3.565488 7.681892 6.880535 1.786612 0.000000 5.008641 4.371113 5.669706 4.435350 4.153893 4.148236 10.465970 6.572658 3.371169 2.158886 2.912247 7.662683 6.875642 1.105307 8.885002 8.216523 9.146551 3.161963 3.933652 7.696302 6.255420 1.779154 1.781506 0.000000 4.974745 6.590604 5.087910 6.184718 5.812721 7.964297 2.688382 3.412220 6.784758 8.167655 8.748436 2.167110 3.937918 9.065878 1.095921 3.460457 2.191493 10.222557 6.341495 2.515783 5.031889 8.606492 9.749487 9.773757 0.000000 4.975341 5.015762 6.216796 5.107730 5.795123 5.827129 2.687309 3.410645 5.899679 7.017222 6.928276 3.935989 2.165346 8.285691 3.460307 1.095770 2.191181 8.113593 6.743384 5.030161 2.510668 8.282421 9.124026 8.674712 4.368078 0.000000 6.870226 4.299541 7.946408 6.415877 5.460383 3.208879 10.965304 7.861433 4.180177 3.001538 2.161828 8.972833 7.751479 3.327789 9.905311 8.815534 9.847562 1.105312 5.662706 9.249489 7.042037 4.426872 3.132608 3.308251 10.823694 8.997479 0.000000 6.853059 3.972493 8.188682 6.201408 5.747083 2.555568 10.219675 7.536455 4.371631 3.516538 2.147971 8.749845 7.111617 4.339950 9.514797 8.037005 9.206456 1.101993 6.227063 9.227882 6.278865 5.373342 4.517857 4.228114 10.502087 8.018647 1.791461 0.000000 6.362033 4.296563 7.524665 5.517739 5.455369 3.206653 10.661612 7.424948 4.166838 2.975152 2.159800 8.686267 7.202290 3.268296 9.646915 8.338390 9.506726 1.105462 5.714874 9.035216 6.338159 4.283727 3.582231 2.784297 10.644527 8.460716 1.784081 1.790903 0.000000 6.617572 7.459409 7.144456 7.474644 7.409040 8.622069 1.016173 4.790764 8.064653 9.421100 9.664293 4.055260 4.555485 10.551395 2.659815 3.371604 2.100344 11.037566 8.150150 4.786295 5.518324 10.286299 11.265597 11.183114 2.468787 3.701028 11.743333 11.078039 11.510028 0.000000 6.616557 6.952775 7.491096 7.141365 7.402652 7.910165 1.016220 4.789250 7.781151 9.042741 9.055400 4.554588 4.053126 10.291255 3.371766 2.658015 2.099790 10.314252 8.276920 5.519857 4.780660 10.178511 11.053662 10.814282 3.702065 2.466289 11.110723 10.215624 10.761751 1.742805 0.000000 C11H13N3O3S 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 0 254.20099999999985 AuxInfo=1/0/N:14,18,15,16,12,13,10,11,17,8,9,7,6,5,3,4,2,1/E:(3,4)(5,6)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,15.1,16.1/rA:31SOO1O1NN2NC3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHH/rB:;s1;s1;s1;s2;;s1;s2s5;s9;s6s10;s8;s8;s10;s12;s13;s7s15s16;s11;s5;s12;s13;s14;s14;s14;s15;s16;s18;s18;s18;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6932162 0.2077580 0.1746446 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= 9591 NPrTT= 48621 LenC2= 8287 LenP2D= 26219. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 6.35D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 207 207 207 207 207 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1213.00214267994 -1213.17482285588 -0.172680175939 -1212.60273845091 0.572084404962 -1212.95247727698 -0.349738826062 -1213.55535118269 -0.602873905712 -1213.48346456685 0.071886615838 -1213.53375343382 -0.050288866973 -1213.65222218278 -0.118468748955 -1213.65305866358 -0.000836480800 -1213.65472596929 -0.001667305713 -1213.65477990865 -0.000053939356 -1213.65478871665 -0.000008808000 -1213.65469855454 0.000090162108 -1213.65469118546 0.000007369074 -1213.65469928378 -0.000008098319 -1213.65469913750 0.000000146287 -1213.65469943547 -0.000000297970 -1213.65469948472 -0.000000049251 -1213.65469948851 -0.000000003794 -1213.65469948877 -0.000000000260 -1213.65469948882 -0.000000000051 -1213.65469948880 0.000000000019 -1213.65469949 22 1.208796569760e+03 -5.694502237715e+03 1.849729281143e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=269754515. IVT= 158920 IEndB= 158920 NGot= 939524096 MDV= 674738662 LenX= 674738662 LenY= 674692425 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= 23005 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= 939523568 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=269604934. 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= 23005 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= 1.05D-14 1.04D-09 XBig12= 1.20D+03 2.21D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.05D-14 1.04D-09 XBig12= 3.43D+02 3.66D+00. 93 vectors produced by pass 2 Test12= 1.05D-14 1.04D-09 XBig12= 2.11D+00 2.66D-01. 93 vectors produced by pass 3 Test12= 1.05D-14 1.04D-09 XBig12= 1.89D-03 5.04D-03. 73 vectors produced by pass 4 Test12= 1.05D-14 1.04D-09 XBig12= 2.90D-07 5.11D-05. 15 vectors produced by pass 5 Test12= 1.05D-14 1.04D-09 XBig12= 1.92D-11 5.95D-07. 3 vectors produced by pass 6 Test12= 1.05D-14 1.04D-09 XBig12= 3.56D-15 5.72D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 463 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 209.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 323.555 -2.209 189.996 -11.334 -12.315 115.978 615.881 48.767 497.108 -31.532 -29.005 279.418 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1948.900S 2017-04-14T05:09:01.000+02:00 -88.28208 -18.83624 -18.76852 -18.76726 -14.04849 -14.03744 -14.03338 -9.99657 -9.97853 -9.95081 -9.94911 -9.93336 -9.93321 -9.93214 -9.92446 -9.92323 -9.91373 -9.90830 -7.87424 -5.89457 -5.89223 -5.89076 -1.03166 -0.96550 -0.87845 -0.86709 -0.85045 -0.79828 -0.79302 -0.72624 -0.70445 -0.70124 -0.66560 -0.64134 -0.62749 -0.58319 -0.55618 -0.54269 -0.51548 -0.50041 -0.49751 -0.47238 -0.45992 -0.43745 -0.41974 -0.41884 -0.41298 -0.41089 -0.39890 -0.38716 -0.38210 -0.37616 -0.37067 -0.36667 -0.36316 -0.35944 -0.34992 -0.32760 -0.32526 -0.30295 -0.27625 -0.27046 -0.25208 -0.24956 -0.24887 -0.24710 -0.24152 -0.23836 -0.20223 -0.19986 -0.12549 -0.06769 -0.05604 -0.03786 -0.01653 0.00882 0.01224 0.02128 0.03119 0.04257 0.06070 0.08640 0.08775 0.09150 0.09928 0.10358 0.12771 0.13080 0.14125 0.14336 0.14476 0.15392 0.15960 0.16117 0.16989 0.18418 0.19314 0.20590 0.20786 0.21342 0.22906 0.23573 0.25710 0.26081 0.26121 0.26746 0.28557 0.29147 0.30817 0.31218 0.32048 0.32482 0.32955 0.33236 0.34006 0.34784 0.36074 0.36268 0.37123 0.37599 0.37959 0.38657 0.40092 0.40323 0.40717 0.41590 0.42146 0.43436 0.44134 0.44891 0.46012 0.46995 0.47194 0.48185 0.49740 0.50704 0.51036 0.52318 0.55731 0.57805 0.58652 0.59579 0.60196 0.60900 0.61771 0.62702 0.63837 0.65249 0.66685 0.68565 0.69865 0.71445 0.74637 0.75382 0.76430 0.77978 0.78470 0.80842 0.82323 0.83312 0.84797 0.86990 0.88454 0.89226 0.89959 0.92814 0.93805 0.94943 0.97151 0.99944 1.00275 1.01730 1.02807 1.04056 1.08419 1.09958 1.10422 1.11496 1.12916 1.15909 1.18203 1.20147 1.23476 1.27113 1.32646 1.36612 1.38284 1.38913 1.42696 1.46179 1.57530 1.74190 5.07362 5.10192 5.15367 7.40257 22.25559 22.31143 22.51617 22.53371 22.55405 22.60674 22.60842 22.62340 22.68775 22.71448 22.75505 31.46831 31.47458 31.50229 41.42353 41.44183 41.49253 191.64574 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 N 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 0.909576 -0.204117 -0.538961 -0.516633 -0.479890 -0.059371 -0.684645 -0.092982 0.176157 0.107135 0.154500 -0.213315 -0.179128 -0.763034 -0.385034 -0.389040 0.515372 -0.744049 0.301400 0.279156 0.277790 0.224652 0.239449 0.243576 0.230921 0.232833 0.234126 0.253277 0.237793 0.315541 0.316943 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 S O O O N N N C C C C C C C C C C C 0.909576 -0.204117 -0.538961 -0.516633 -0.178490 -0.059371 -0.052161 -0.092982 0.176157 0.107135 0.154500 0.065841 0.098662 -0.055356 -0.154112 -0.156207 0.515372 -0.018853 0.00000 8.66089409e-01 -9.96083087e-01 -6.71575409e-01 3.23555103e+02 -2.20925818e+00 1.89996160e+02 -1.13339811e+01 -1.23145653e+01 1.15978045e+02 -10.1467 -7.8635 -5.2533 -0.0012 0.0013 0.0015 12.5627 20.4195 24.8445 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 12.2713 20.3136 24.7540 57.4928 68.4479 70.8352 116.5249 125.3328 130.0460 144.7304 164.9280 225.4854 229.7041 245.1190 276.2955 286.7289 310.8949 315.5072 382.9667 396.4904 409.8169 412.2378 414.7979 423.3270 442.9949 485.5039 519.9824 566.8229 603.5434 618.3035 621.2815 675.1773 690.9281 718.9271 748.9841 769.2464 799.2443 811.2818 813.6778 833.5899 855.9546 924.9441 934.0505 954.1691 965.1720 980.2558 993.6228 1023.0259 1028.7591 1042.8342 1049.9752 1050.8388 1132.7438 1135.2777 1186.0696 1227.1792 1295.5123 1301.4947 1324.4510 1384.2944 1397.4919 1400.2168 1409.5814 1438.2649 1448.0743 1460.9082 1466.9282 1473.5948 1480.2212 1488.9450 1569.6138 1582.7860 1613.9745 1649.8574 2974.0697 2988.0719 3054.1994 3068.7936 3076.3537 3108.3173 3135.9657 3139.7884 3165.3198 3170.4781 3376.3561 3561.3007 3700.2565 5.0772 4.9608 4.0960 3.8615 1.6546 2.1494 2.0112 1.8337 4.3235 4.8926 11.9756 4.4164 3.5379 5.7979 4.9103 3.8401 3.6400 5.7867 8.6150 4.6674 2.4816 3.3518 1.2161 3.4384 1.5960 3.1726 2.7632 5.2950 6.5989 6.2538 6.8564 4.7951 4.9241 2.9028 7.1513 1.7537 7.1505 5.7977 1.2694 1.8513 9.4519 2.4953 8.2557 1.3627 1.3692 4.8918 1.6983 1.4362 1.4040 2.2787 2.1718 1.7562 1.3828 2.1723 1.1150 1.9087 3.4182 1.2980 2.5723 3.4057 1.2489 5.3060 1.3308 3.8829 1.9030 1.0664 1.0790 1.4473 1.4192 2.9361 6.4184 7.3057 4.9011 1.2197 1.0375 1.0372 1.0973 1.0982 1.0987 1.0986 1.0892 1.0894 1.0957 1.0964 1.0757 1.0453 1.1040 0.0005 0.0012 0.0015 0.0075 0.0046 0.0064 0.0161 0.0170 0.0431 0.0604 0.1919 0.1323 0.1100 0.2052 0.2209 0.1860 0.2073 0.3394 0.7444 0.4323 0.2456 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