Gaussian 09 GINC-KIMIK2072 CBGUSER 000282650 EM64L-G09RevD.01 26-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 234.2095999999999 0 1 AuxInfo=1/0/N:17,16,14,15,12,13,9,11,7,6,5,10,8,4,2,3,1/E:(3,4)(5,6)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1,16.1/rA:28SO1O1NC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;s2s3;;s5;s5;s1s7;s5;s4s8;s9s10;s6;s6;s12;s13;s14s15;s1;s7;s9;s11;s12;s13;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3948.inp" -scrdir="/scratch/" chk=000282650.chk nprocshared=4 mem=3GB #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 000282650 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 32 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 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 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 3 4 5 5 5 6 6 7 7 8 9 9 10 11 12 12 13 13 14 14 15 15 16 17 17 17 8 17 4 4 10 6 7 9 12 13 8 18 10 11 19 11 20 14 21 15 22 16 23 16 24 25 26 27 28 1.767 1.8072 1.221 1.2173 1.4794 1.4795 1.4065 1.4063 1.4038 1.4038 1.3925 1.0937 1.4008 1.3936 1.0914 1.4046 1.0954 1.3972 1.0897 1.3972 1.0892 1.3987 1.0895 1.3988 1.0894 1.0891 1.101 1.0937 1.099 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 2 2 3 6 6 7 5 5 12 5 5 8 1 1 7 5 5 11 4 4 8 9 9 10 6 6 14 6 6 15 12 12 16 13 13 16 14 14 15 1 1 1 26 26 27 1 4 4 4 5 5 5 6 6 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 15 15 15 16 16 16 17 17 17 17 17 17 17 3 10 10 7 9 9 12 13 13 8 18 18 7 10 10 11 19 19 8 11 11 10 20 20 14 21 21 15 22 22 16 23 23 16 24 24 15 25 25 26 27 28 27 28 28 103.6224 125.0397 117.0827 117.8711 120.0133 120.1143 119.8723 120.0231 120.0759 119.901 119.8385 119.8245 120.3365 118.7066 120.9974 120.0689 120.3123 119.7935 119.8893 120.945 118.6053 120.4424 119.4598 120.832 119.7066 119.8848 120.0537 120.06 119.8869 120.0662 120.045 120.1793 119.8298 119.9909 120.177 119.8479 119.9751 119.9702 120.0131 120.0167 111.5829 112.2113 107.1947 109.2737 107.7489 108.6714 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 8 8 8 2 2 3 3 7 7 9 9 6 6 9 9 6 6 7 7 5 5 13 13 5 5 12 12 5 5 18 18 1 1 7 7 5 5 19 19 4 4 8 8 6 6 21 21 6 6 22 22 12 12 23 23 13 13 24 24 1 1 1 1 1 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 8 8 17 17 17 10 10 10 10 6 6 6 6 7 7 7 7 9 9 9 9 12 12 12 12 13 13 13 13 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 7 10 26 27 28 8 11 8 11 12 13 12 13 8 18 8 18 11 19 11 19 14 21 14 21 15 22 15 22 1 10 1 10 4 11 4 11 10 20 10 20 9 20 9 20 16 23 16 23 16 24 16 24 15 25 15 25 14 25 14 25 101.119 -84.352 66.1813 -56.8397 -176.0708 -153.4675 25.5576 27.4121 -153.5629 55.678 -124.3307 -124.2093 55.7821 179.7245 -0.0136 -0.388 179.8739 179.775 0.58 -0.1124 -179.3073 179.8401 0.2923 -0.1513 -179.699 179.8887 0.3821 -0.12 -179.6266 174.8504 0.2692 -5.4128 -179.994 4.9007 -174.1065 179.3558 0.3486 0.7231 -178.8182 179.9173 0.3759 -179.8745 -0.328 -0.8444 178.7022 0.2755 -179.7502 179.8232 -0.2024 0.2682 -179.7425 179.7749 -0.2358 -0.1281 179.865 179.8976 -0.1093 -0.1449 179.862 179.8658 -0.1272 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 146 168 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 28 28 28 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= 8256 NPrTT= 42005 LenC2= 7290 LenP2D= 23853. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 4.90D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 146 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00224 0.00288 0.00730 0.01359 0.01699 0.01795 0.01876 0.01919 0.02045 0.02058 0.02077 0.02088 0.02093 0.02103 0.02104 0.02108 0.02112 0.02114 0.02118 0.02128 0.02264 0.04928 0.09288 0.09990 0.10358 0.13363 0.14880 0.15941 0.15984 0.15996 0.16000 0.16000 0.16009 0.16025 0.16097 0.16338 0.21284 0.21481 0.22004 0.22078 0.22857 0.23425 0.23768 0.24296 0.24881 0.25225 0.25648 0.26213 0.27629 0.28183 0.32457 0.33580 0.33855 0.34214 0.34419 0.34444 0.34694 0.34857 0.34878 0.34901 0.34923 0.35192 0.36403 0.38564 0.41599 0.41663 0.42288 0.43823 0.44984 0.45047 0.45402 0.45771 0.45892 0.46525 0.51945 0.59450 0.70932 0.96239 RFO step: Lambda=-3.67828930D-08. 1 2 0.00095167 0.00000058 0.00000043 0.00000004 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 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 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 3.48395 3.57277 2.44877 2.43913 2.79349 2.81322 2.68535 2.68914 2.68881 2.68906 2.67418 2.06761 2.69494 2.64851 2.06813 2.67670 2.06600 2.66497 2.07050 2.66529 2.07083 2.67287 2.06999 2.67270 2.07010 2.06994 2.07418 2.07905 2.08162 1.78777 2.15619 2.05156 2.07542 2.11063 2.11644 2.05610 2.11031 2.10827 2.06460 2.14525 2.08996 2.04731 2.01574 2.21292 2.04984 2.10610 2.09486 2.08148 2.15488 2.02157 2.10616 2.10254 2.11832 2.06210 2.10937 2.09014 2.08312 2.10945 2.09088 2.08228 2.09885 2.08906 2.09524 2.09861 2.08936 2.09519 2.08548 2.09889 2.09881 1.90155 1.91391 1.83658 1.95349 1.93326 1.92130 1.90478 -1.34406 1.15905 -0.98447 -3.05039 -2.70434 0.40108 0.43362 -2.74415 0.55484 -2.58838 -2.59149 0.54848 3.12732 0.02608 -0.00969 -3.11093 3.13269 0.03304 -0.01350 -3.11315 3.13897 0.03371 -0.00104 -3.10630 -3.14135 0.03690 -0.00133 -3.10627 3.07140 0.02655 -0.10963 3.12871 0.05032 -3.05341 3.08282 -0.02091 0.01881 -3.09967 3.11877 0.00029 -3.10757 0.01164 -0.00106 3.11815 0.00234 -3.13011 3.10773 -0.02471 0.00243 -3.13022 3.10755 -0.02511 -0.00123 3.14057 3.13118 -0.01020 -0.00113 3.14025 3.13150 -0.01031 -0.00001 0.00004 0.00005 -0.00001 0.00000 0.00004 0.00000 0.00000 0.00001 0.00000 0.00004 -0.00001 0.00004 0.00000 0.00001 0.00004 -0.00001 0.00002 0.00001 0.00002 0.00001 0.00002 0.00001 0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00001 0.00001 0.00000 -0.00003 0.00003 -0.00001 -0.00001 0.00002 -0.00002 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00003 0.00007 0.00006 -0.00008 0.00010 -0.00001 0.00001 0.00000 0.00000 0.00012 -0.00003 -0.00005 -0.00002 0.00001 0.00004 0.00000 0.00003 0.00001 0.00002 0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 -0.00002 0.00001 0.00002 0.00037 -0.00007 0.00002 0.00005 -0.00002 -0.00008 0.00011 -0.00004 -0.00005 0.00008 -0.00010 -0.00005 0.00015 -0.00020 0.00020 -0.00001 -0.00004 -0.00007 0.00010 -0.00004 -0.00002 0.00007 -0.00003 0.00007 -0.00003 -0.00005 -0.00006 0.00011 -0.00004 -0.00007 0.00011 -0.00002 0.00002 -0.00001 -0.00002 0.00002 0.00000 0.00005 -0.00003 -0.00002 0.00006 0.00002 -0.00017 -0.00004 0.00013 -0.00001 0.00094 0.00082 0.00013 0.00012 0.00022 -0.00040 -0.00041 -0.00054 -0.00055 0.00091 0.00081 0.00082 0.00072 -0.00003 0.00009 0.00006 0.00018 -0.00007 0.00000 -0.00016 -0.00009 -0.00009 -0.00004 0.00001 0.00006 0.00002 0.00000 -0.00007 -0.00009 0.00003 0.00012 -0.00010 0.00000 -0.00008 -0.00007 -0.00021 -0.00020 0.00008 0.00016 0.00001 0.00008 0.00012 0.00004 0.00011 0.00003 0.00005 0.00010 0.00000 0.00005 0.00008 0.00009 0.00009 0.00011 -0.00005 -0.00001 -0.00010 -0.00006 -0.00001 -0.00005 -0.00003 -0.00007 -0.00009 0.00006 0.00002 -0.00003 0.00004 0.00001 -0.00003 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00011 0.00000 0.00001 0.00008 -0.00002 0.00002 0.00001 0.00002 0.00001 0.00002 0.00000 0.00002 0.00000 0.00001 0.00001 0.00002 -0.00002 0.00005 -0.00004 0.00002 0.00001 -0.00001 -0.00004 0.00005 -0.00005 0.00000 0.00005 0.00000 -0.00003 0.00003 -0.00002 0.00004 0.00000 -0.00002 -0.00007 0.00010 0.00007 -0.00001 -0.00006 0.00004 0.00000 -0.00003 -0.00002 -0.00003 0.00005 -0.00003 -0.00001 0.00005 -0.00001 0.00003 -0.00002 0.00000 0.00002 -0.00002 0.00002 -0.00001 -0.00001 -0.00005 0.00000 0.00000 0.00002 0.00001 0.00001 0.00021 0.00041 0.00025 0.00026 0.00024 -0.00043 -0.00044 -0.00055 -0.00056 0.00010 0.00012 -0.00002 0.00000 0.00002 -0.00002 0.00014 0.00010 0.00010 -0.00003 -0.00002 -0.00014 0.00004 -0.00004 0.00002 -0.00007 0.00002 -0.00004 0.00004 -0.00001 0.00005 -0.00013 0.00009 -0.00010 -0.00021 -0.00020 0.00000 0.00001 -0.00010 -0.00011 0.00002 0.00001 0.00011 0.00012 0.00010 0.00011 -0.00005 -0.00009 0.00003 -0.00001 -0.00006 -0.00008 -0.00001 -0.00003 0.00002 0.00002 0.00007 0.00007 0.00003 0.00003 0.00005 0.00005 -0.00005 0.00009 0.00009 0.00002 -0.00004 0.00011 -0.00004 0.00000 0.00001 -0.00001 0.00013 -0.00002 0.00007 -0.00002 0.00001 0.00011 -0.00002 0.00005 0.00002 0.00004 0.00002 0.00003 0.00001 0.00003 0.00001 0.00002 -0.00001 0.00003 0.00000 0.00042 -0.00011 0.00004 0.00006 -0.00003 -0.00012 0.00015 -0.00008 -0.00005 0.00013 -0.00009 -0.00008 0.00018 -0.00022 0.00024 -0.00001 -0.00006 -0.00013 0.00020 0.00003 -0.00004 0.00001 0.00000 0.00007 -0.00007 -0.00007 -0.00009 0.00016 -0.00008 -0.00008 0.00016 -0.00003 0.00005 -0.00002 -0.00002 0.00005 -0.00002 0.00007 -0.00004 -0.00003 0.00001 0.00003 -0.00017 -0.00002 0.00014 0.00000 0.00115 0.00123 0.00038 0.00038 0.00046 -0.00082 -0.00084 -0.00110 -0.00112 0.00101 0.00093 0.00080 0.00072 -0.00001 0.00007 0.00019 0.00028 0.00003 -0.00003 -0.00017 -0.00023 -0.00005 -0.00008 0.00003 0.00000 0.00004 -0.00003 -0.00004 -0.00011 0.00008 -0.00002 -0.00001 -0.00010 -0.00029 -0.00027 -0.00021 -0.00019 -0.00002 0.00005 0.00003 0.00010 0.00023 0.00016 0.00021 0.00014 0.00000 0.00001 0.00003 0.00004 0.00001 0.00002 0.00008 0.00008 -0.00003 0.00001 -0.00003 0.00000 0.00002 -0.00002 0.00002 -0.00002 3.48390 3.57286 2.44886 2.43915 2.79345 2.81333 2.68531 2.68914 2.68882 2.68906 2.67431 2.06758 2.69500 2.64849 2.06815 2.67681 2.06598 2.66502 2.07052 2.66533 2.07085 2.67290 2.07000 2.67273 2.07010 2.06996 2.07417 2.07908 2.08162 1.78819 2.15609 2.05161 2.07549 2.11061 2.11632 2.05625 2.11023 2.10822 2.06474 2.14515 2.08988 2.04749 2.01552 2.21316 2.04983 2.10604 2.09473 2.08167 2.15491 2.02153 2.10617 2.10255 2.11839 2.06203 2.10929 2.09005 2.08328 2.10938 2.09080 2.08244 2.09882 2.08911 2.09522 2.09858 2.08940 2.09517 2.08555 2.09885 2.09878 1.90156 1.91393 1.83641 1.95347 1.93340 1.92130 1.90593 -1.34283 1.15943 -0.98409 -3.04993 -2.70517 0.40023 0.43252 -2.74526 0.55585 -2.58744 -2.59069 0.54920 3.12731 0.02615 -0.00950 -3.11065 3.13272 0.03301 -0.01368 -3.11338 3.13892 0.03363 -0.00102 -3.10630 -3.14131 0.03687 -0.00137 -3.10638 3.07147 0.02653 -0.10963 3.12861 0.05003 -3.05368 3.08261 -0.02110 0.01878 -3.09962 3.11880 0.00039 -3.10733 0.01181 -0.00084 3.11830 0.00234 -3.13009 3.10777 -0.02467 0.00244 -3.13021 3.10763 -0.02502 -0.00126 3.14058 3.13114 -0.01020 -0.00111 3.14023 3.13151 -0.01034 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000050 0.000012 0.004047 0.000952 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.398950e-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 1 1 2 3 4 5 5 5 6 6 7 7 8 9 9 10 11 12 12 13 13 14 14 15 15 16 17 17 17 8 17 4 4 10 6 7 9 12 13 8 18 10 11 19 11 20 14 21 15 22 16 23 16 24 25 26 27 28 1.8436 1.8906 1.2958 1.2907 1.4783 1.4887 1.421 1.423 1.4229 1.423 1.4151 1.0941 1.4261 1.4015 1.0944 1.4164 1.0933 1.4102 1.0957 1.4104 1.0958 1.4144 1.0954 1.4143 1.0954 1.0954 1.0976 1.1002 1.1015 -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 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 8 2 2 3 6 6 7 5 5 12 5 5 8 1 1 7 5 5 11 4 4 8 9 9 10 6 6 14 6 6 15 12 12 16 13 13 16 14 14 15 1 1 1 26 26 27 1 4 4 4 5 5 5 6 6 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 15 15 15 16 16 16 17 17 17 17 17 17 17 3 10 10 7 9 9 12 13 13 8 18 18 7 10 10 11 19 19 8 11 11 10 20 20 14 21 21 15 22 22 16 23 23 16 24 24 15 25 25 26 27 28 27 28 28 102.4318 123.5407 117.546 118.913 120.9305 121.263 117.806 120.9121 120.7948 118.293 122.9135 119.7459 117.3023 115.4933 126.791 117.4472 120.6704 120.0268 119.2598 123.4658 115.8272 120.6743 120.4669 121.3709 118.1494 120.8578 119.7559 119.3539 120.8629 119.7985 119.3058 120.2553 119.6941 120.0485 120.2413 119.7113 120.0454 119.4894 120.2575 120.2531 108.9507 109.6588 105.2281 111.9266 110.7675 110.0826 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 17 8 8 8 2 2 3 3 7 7 9 9 6 6 9 9 6 6 7 7 5 5 13 13 5 5 12 12 5 5 18 18 1 1 7 7 5 5 19 19 4 4 8 8 6 6 21 21 6 6 22 22 12 12 23 23 13 13 24 1 1 1 1 1 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 8 8 17 17 17 10 10 10 10 6 6 6 6 7 7 7 7 9 9 9 9 12 12 12 12 13 13 13 13 8 8 8 8 10 10 10 10 11 11 11 11 11 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= 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 234.2095999999999 AuxInfo=1/0/N:17,16,14,15,12,13,9,11,7,6,5,10,8,4,2,3,1/E:(3,4)(5,6)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1,16.1/rA:28SO1O1NC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;s2s3;;s5;s5;s1s7;s5;s4s8;s9s10;s6;s6;s12;s13;s14s15;s1;s7;s9;s11;s12;s13;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.214924 0.000000 2.722648 2.163201 0.000000 3.083653 1.220978 1.217336 0.000000 4.038155 4.938029 4.972386 4.273370 0.000000 5.217716 6.387587 6.426624 5.752827 1.479481 0.000000 2.724898 4.697000 4.198075 3.780885 1.406505 2.499771 0.000000 1.767019 3.543368 2.823506 2.506411 2.422027 3.775851 1.392479 0.000000 4.563083 4.136614 4.698662 3.760492 1.406252 2.500823 2.434350 2.799789 0.000000 2.763000 2.307391 2.313922 1.479375 2.794181 4.273660 2.419910 1.400818 2.416667 0.000000 4.067574 2.759624 3.529691 2.480149 2.428533 3.781246 2.810193 2.434956 1.393572 1.404594 0.000000 5.601323 7.212081 7.204180 6.571245 2.497613 1.403849 3.101135 4.427062 3.599592 5.123640 4.791197 0.000000 6.282501 7.156189 7.244144 6.567078 2.498273 1.403844 3.600017 4.786453 3.104408 5.122040 4.432244 2.430320 0.000000 6.905459 8.572241 8.575353 7.947524 3.778766 2.424369 4.431185 5.788631 4.791475 6.488500 6.070487 1.397196 2.799840 0.000000 7.465160 8.526174 8.608157 7.944110 3.779210 2.424385 4.791247 6.066066 4.434074 6.487242 5.793321 2.799879 1.397188 2.422349 0.000000 7.737411 9.156949 9.200848 8.552652 4.279330 2.799849 5.129560 6.489835 5.131144 7.073508 6.494291 2.423536 2.423525 1.398740 1.398768 0.000000 1.807172 4.812190 2.832570 3.613810 4.905579 6.037293 3.686710 2.809345 5.364838 3.550104 4.810756 6.648514 6.818066 7.867562 8.008412 8.477751 0.000000 2.860841 5.655658 4.894613 4.665872 2.168960 2.710908 1.093652 2.161811 3.424630 3.413850 3.903824 2.940867 3.818800 4.140098 4.799485 4.933113 3.768618 0.000000 5.653744 4.813264 5.644521 4.634794 2.166529 2.711339 3.422321 3.891143 1.091389 3.407795 2.156156 3.815351 2.948523 4.797940 4.146924 4.935759 6.418635 4.324196 0.000000 4.927688 2.482911 3.824605 2.678327 3.426714 4.668377 3.905350 3.423689 2.169457 2.167387 1.095359 5.699502 5.165026 6.923167 6.493319 7.266127 5.575950 4.998976 2.498849 0.000000 5.114533 6.942939 6.893209 6.298635 2.710983 2.165782 2.945516 4.142176 3.818836 4.933089 4.802566 1.089733 3.418460 2.159863 3.889607 3.410992 6.381135 2.702814 4.214081 5.740160 0.000000 6.363941 6.841529 6.965947 6.291285 2.712079 2.165465 3.820489 4.798175 2.950679 4.930412 4.147892 3.418038 1.089194 3.889026 2.159250 3.410386 6.686072 4.220567 2.716253 4.761479 4.319402 0.000000 7.425999 9.294932 9.273068 8.672429 4.652929 3.411442 5.146245 6.471928 5.690304 7.247253 6.912786 2.157213 3.889336 1.089499 3.409721 2.160321 8.495058 4.731850 5.729457 7.774103 2.484998 4.978523 0.000000 8.332983 9.219853 9.326683 8.667004 4.653627 3.411449 5.690701 6.908705 5.150010 7.245362 6.476591 3.889241 2.157290 3.409486 1.089366 2.160068 8.724618 5.732658 4.741512 7.084704 4.978970 2.484707 4.309262 0.000000 8.763599 10.238663 10.283735 9.641744 5.368427 3.888946 6.192922 7.562467 6.194570 8.162605 7.566724 3.409834 3.409853 2.160225 2.160289 1.089097 9.480885 5.931160 5.934124 8.312134 4.309448 4.308884 2.488104 2.487866 0.000000 2.437620 4.228111 2.178174 3.104676 5.195379 6.446737 4.153460 3.079859 5.375888 3.376345 4.604474 7.217744 7.133896 8.476255 8.403113 9.006581 1.101032 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1.19545 1.23761 1.28119 1.34203 1.38589 1.43007 1.48293 1.58676 1.77905 5.14289 5.19386 5.22433 7.51351 22.24647 22.40398 22.51778 22.54425 22.55467 22.56315 22.60560 22.63800 22.66921 22.67992 22.70181 22.77842 22.78874 31.33668 41.47794 41.58794 191.77954 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 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 -88.08543 -18.79700 -18.79208 -14.21752 -9.97281 -9.95907 -9.94293 -9.93927 -9.93249 -9.93225 -9.92984 -9.91894 -9.91850 -9.91818 -9.91789 -9.91735 -9.90989 -7.68947 -5.71316 -5.70729 -5.69746 -1.17139 -1.00155 -0.83631 -0.80323 -0.76055 -0.74926 -0.70178 -0.69713 -0.69279 -0.64056 -0.60616 -0.57144 -0.56573 -0.55882 -0.52531 -0.50086 -0.49700 -0.48721 -0.45951 -0.44238 -0.43790 -0.42017 -0.41889 -0.41037 -0.40596 -0.39189 -0.38241 -0.37211 -0.36957 -0.35618 -0.34948 -0.33507 -0.31934 -0.31680 -0.29408 -0.27808 -0.27133 -0.26001 -0.25329 -0.24413 -0.24111 -0.23212 -0.19135 -0.11854 -0.07060 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6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 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 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 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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 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 0.74100 1.22741 0.97708 1.00773 1.07478 0.84845 1.80648 1.79511 1.79619 0.20947 0.21139 0.21150 0.80618 0.65986 0.66961 0.71435 0.42103 0.54418 1.13260 0.85894 0.98161 0.90624 1.30322 0.99386 1.05337 0.38965 0.20949 0.35510 1.13260 0.85891 0.98135 0.90978 1.26032 1.05206 1.04109 0.36450 0.22002 0.35387 1.15946 0.83056 0.89737 0.56308 1.02657 0.96616 0.99823 0.19513 0.04318 0.29717 1.17436 0.81380 0.76022 0.42972 0.92699 0.89363 0.78654 -0.11750 -0.19473 0.15535 1.17431 0.81384 0.75469 0.42814 0.90863 0.78777 0.92788 -0.12885 0.23153 -0.21579 1.17437 0.81386 0.75285 0.55642 0.91542 0.91282 0.79614 0.06979 0.19400 0.23014 1.17431 0.81386 0.73886 0.65538 0.93563 0.87591 0.81411 0.18745 0.03877 0.17635 1.17436 0.81397 0.75204 0.56209 0.92866 0.90774 0.79289 0.09459 0.15323 0.21899 1.17433 0.81383 0.76361 0.35972 0.78931 0.93386 0.86919 -0.01138 -0.25673 0.11755 1.17437 0.81398 0.75515 0.55411 0.93641 0.90395 0.78306 0.07951 0.13249 0.21372 1.17436 0.81398 0.75286 0.54491 0.93293 0.76498 0.92976 0.08603 0.23747 0.16489 1.17436 0.81398 0.75282 0.54230 0.92892 0.76710 0.93211 0.07567 0.24050 0.18064 1.17439 0.81411 0.75628 0.51250 0.92581 0.75631 0.93813 0.00709 0.23872 0.10241 1.17439 0.81412 0.75629 0.51139 0.92779 0.75690 0.93569 0.02617 0.23636 0.08447 1.17439 0.81414 0.75651 0.52213 0.94688 0.75803 0.91390 0.14767 0.23324 -0.02959 1.17420 0.81433 0.72485 0.81264 0.95234 0.90486 0.87571 0.23862 0.20326 0.17194 0.51149 0.19884 0.51500 0.22071 0.50746 0.21364 0.51776 0.22768 0.51834 0.22954 0.51835 0.24627 0.51853 0.24682 0.51845 0.24409 0.50240 0.19968 0.51049 0.23169 0.50701 0.23291 -5.4431 -0.6888 -1.3459 5.6492 -115.2456 -103.3025 -100.8906 -6.0355 -2.3143 -0.8706 -8.7660 3.1770 5.5890 -6.0355 -2.3143 -0.8706 -189.9729 52.3962 -11.7054 13.0264 -4.8955 -3.3454 -23.9637 30.6784 -14.7667 10.8227 -5684.5349 -1107.0740 -496.7077 197.2848 34.1938 218.4202 135.7421 5.4954 138.1044 -1199.6366 -950.2464 -295.4887 35.9748 0.3379 113.8047 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 0 234.2095999999999 AuxInfo=1/0/N:17,16,14,15,12,13,9,11,7,6,5,10,8,4,2,3,1/E:(3,4)(5,6)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1,16.1/rA:28SO1O1NC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;s2s3;;s5;s5;s1s7;s5;s4s8;s9s10;s6;s6;s12;s13;s14s15;s1;s7;s9;s11;s12;s13;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.573709 0.000000 3.007913 2.278915 0.000000 3.354926 1.295833 1.290730 0.000000 4.127711 4.993337 5.126508 4.320140 0.000000 5.275781 6.443148 6.593768 5.808560 1.488693 0.000000 2.765379 4.768516 4.329128 3.816063 1.421024 2.531839 0.000000 1.843626 3.662513 2.932059 2.558123 2.491428 3.848198 1.415116 0.000000 4.689718 4.124452 4.803614 3.757871 1.423032 2.537725 2.435349 2.854676 0.000000 2.929496 2.374059 2.386671 1.478251 2.845709 4.334361 2.428315 1.426099 2.446173 0.000000 4.222367 2.740309 3.599106 2.452746 2.454387 3.822512 2.801351 2.470041 1.401531 1.416447 0.000000 5.475885 7.380288 7.324136 6.658983 2.533193 1.422859 3.024773 4.419854 3.775215 5.205245 4.942542 0.000000 6.519401 7.143569 7.509922 6.643661 2.531837 1.422991 3.768807 4.974237 3.028617 5.213436 4.407933 2.443109 0.000000 6.809918 8.735754 8.722761 8.047932 3.829236 2.464080 4.411595 5.816957 4.957253 6.585334 6.221216 1.410242 2.820973 0.000000 7.673868 8.537238 8.879287 8.035488 3.828564 2.464402 4.951343 6.248532 4.415831 6.592009 5.806040 2.821233 1.410409 2.443448 0.000000 7.805900 9.255249 9.424687 8.660950 4.341395 2.852703 5.217260 6.609621 5.222473 7.187047 6.591017 2.449373 2.449269 1.414423 1.414333 0.000000 1.890628 5.056137 3.009407 3.780892 5.080911 6.218642 3.842462 2.911044 5.511583 3.661202 4.929823 6.596837 7.257322 7.865609 8.426429 8.701988 0.000000 2.800867 5.735075 5.012306 4.698837 2.181572 2.748740 1.094130 2.149432 3.432481 3.410965 3.895214 2.750315 4.064603 4.046240 5.032410 5.031712 3.886973 0.000000 5.782817 4.751348 5.733819 4.611274 2.186639 2.762685 3.434291 3.948838 1.094409 3.432192 2.159032 4.078476 2.763619 5.046683 4.059542 5.045888 6.569367 4.349109 0.000000 5.085632 2.373585 3.839169 2.602228 3.453101 4.715269 3.893907 3.445590 2.180567 2.159336 1.093280 5.897082 5.100126 7.118746 6.474592 7.372626 5.670395 4.987722 2.505672 0.000000 4.820965 7.190708 6.954206 6.397178 2.751058 2.184595 2.753099 4.048298 4.068298 5.015312 5.018971 1.095661 3.439831 2.168900 3.916491 3.436933 6.119927 2.253698 4.581847 6.029359 0.000000 6.734412 6.762958 7.292073 6.370471 2.749645 2.185317 4.062462 5.057894 2.755423 5.031068 4.046917 3.440256 1.095835 3.916396 2.168671 3.436682 7.304088 4.569880 2.264373 4.571962 4.352856 0.000000 7.219828 9.503887 9.378397 8.774703 4.704040 3.452306 5.075866 6.450971 5.899193 7.340557 7.100620 2.172355 3.916320 1.095393 3.438048 2.179931 8.349714 4.537228 6.052883 8.029518 2.490075 5.011786 0.000000 8.621410 9.179748 9.634598 8.754659 4.703132 3.452774 5.893188 7.131062 5.079247 7.351237 6.446867 3.916636 2.172736 3.438093 1.095447 2.179862 9.265619 6.038850 4.548982 6.995952 5.011936 2.489842 4.346517 0.000000 8.829807 10.340927 10.514822 9.756242 5.436760 3.948068 6.287665 7.687669 6.292740 8.282408 7.670464 3.442392 3.442326 2.182148 2.182020 1.095365 9.709641 6.038466 6.052376 8.426989 4.340497 4.340167 2.514882 2.514695 0.000000 2.475292 4.387683 2.239307 3.190718 5.375285 6.648120 4.285536 3.132685 5.524361 3.440919 4.707842 7.206325 7.596354 8.520347 8.851969 9.270148 1.097611 4.575080 6.543146 5.269077 6.803520 7.496654 9.091070 9.632522 10.309566 0.000000 2.486849 5.565412 3.730196 4.291545 4.787931 5.777994 3.652715 3.051839 5.326551 3.885305 4.956991 6.185411 6.708787 7.371733 7.814955 8.114809 1.100188 3.608081 6.333574 5.760249 5.833937 6.750914 7.890988 8.608135 9.090717 1.821270 0.000000 2.425267 5.914884 3.743813 4.672250 6.031645 7.094842 4.718056 3.850007 6.551426 4.670349 5.981752 7.319920 8.186569 8.542766 9.295242 9.460834 1.101544 4.584763 7.621068 6.717787 6.743866 8.303101 8.920394 10.164129 10.434221 1.809851 1.804463 0.000000 0.8793761 0.2137155 0.1807883 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= 194 194 194 194 194 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 8256 NPrTT= 42005 LenC2= 7249 LenP2D= 23604. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 4.81D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 194 194 194 194 194 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1103.76099898662 -1103.76350225588 -0.002503269260 -1104.09326866365 -0.329766407768 -1104.10681009788 -0.013541434229 -1104.13031046154 -0.023500363660 -1104.13465518108 -0.004344719547 -1104.13938299933 -0.004727818243 -1104.13969901819 -0.000316018864 -1104.13971247671 -0.000013458521 -1104.13971458033 -0.000002103615 -1104.13974550007 -0.000030919743 -1104.13974576189 -0.000000261823 -1104.13974569509 0.000000066800 -1104.13974585074 -0.000000155652 -1104.13974585667 -0.000000005929 -1104.13974585786 -0.000000001189 -1104.13974585793 -0.000000000069 -1104.13974585799 -0.000000000053 -1104.13974585796 0.000000000025 -1104.13974586 19 1.100889436040e+03 -5.036332184599e+03 1.609089002539e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216256. IVT= 141006 IEndB= 141006 NGot= 402653184 MDV= 200497129 LenX= 200497129 LenY= 200456688 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.14149295e+00 -2.71002594e-01 -5.29500160e-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 16 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.002193590 -0.021228555 0.042134934 0.037609573 0.091821469 0.000570699 0.053830785 -0.077988202 -0.007876787 -0.073460175 0.001942285 -0.000877801 -0.010213180 -0.001269073 0.000810846 0.010254759 0.000382651 -0.000590916 -0.009114020 0.002815399 0.003288286 0.004786460 0.000302626 -0.005044312 -0.001706171 0.004729625 -0.005207964 -0.008477634 0.008050389 -0.004855527 0.010037467 0.008959280 -0.004573154 0.001849429 -0.003745855 0.006204971 0.000729217 0.003805849 -0.005983250 -0.004486333 -0.001936004 0.009818248 -0.005663411 0.001484023 -0.009208954 -0.011230017 -0.000445578 0.000508881 0.012163478 -0.015045797 -0.023038420 0.001678259 -0.000544906 0.000293588 -0.001523187 0.001543911 -0.000473243 0.000976830 -0.001196384 0.000894207 0.002741694 0.000066789 0.003088780 0.002625973 0.000197163 -0.003670415 -0.001935678 -0.000367442 0.003671289 -0.002373522 0.000198050 -0.003572206 -0.004429326 -0.000182799 0.000203368 -0.000856849 0.001216316 0.001919515 -0.005750953 -0.001707969 -0.000989306 -0.000257056 -0.001857263 0.002554645 0.091821469 0.018526604 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1104.16718713935 -1104.16720729834 -0.000020158989 -1104.16720523405 0.000002064294 -1104.16720755699 -0.000002322937 -1104.16720764677 -0.000000089784 -1104.16720767994 -0.000000033170 -1104.16720768285 -0.000000002915 -1104.16720768299 -0.000000000138 -1104.16720768301 -0.000000000015 -1104.16720768302 -0.000000000015 -1104.16720768 10 1.099678980407e+03 -4.982402276047e+03 1.582906988365e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216256. IVT= 141006 IEndB= 141006 NGot= 402653184 MDV= 200497129 LenX= 200497129 LenY= 200456688 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= 20100 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 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 -88.096330 -18.798349 -18.794508 -14.206679 -9.982656 -9.971341 -9.951612 -9.941526 -9.939666 -9.936499 -9.936345 -9.926322 -9.925721 -9.925626 -9.925230 -9.924940 -9.918910 -7.696917 -5.720777 -5.715494 -5.705292 -1.105062 -0.949089 -0.827643 -0.798125 -0.753506 -0.739850 -0.700320 -0.695617 -0.687884 -0.640775 -0.602262 -0.575503 -0.568486 -0.555526 -0.527278 -0.495898 -0.483821 -0.468692 -0.454595 -0.443751 -0.430531 -0.417901 -0.412952 -0.410526 -0.402547 -0.392065 -0.379327 -0.373787 -0.368464 -0.359209 -0.347943 -0.334286 -0.324338 -0.317814 -0.297940 -0.278747 -0.266872 -0.256909 -0.252900 -0.245630 -0.236400 -0.227607 -0.201176 -0.135438 -0.078518 -0.073620 -0.055861 -0.031374 0.000717 0.012333 0.061881 0.071152 0.080362 0.091142 0.097548 0.112315 0.118112 0.119586 0.126289 0.132214 0.139940 0.154043 0.162145 0.164677 0.177029 0.178469 0.197910 0.199823 0.203821 0.211541 0.220019 0.232414 0.233336 0.249072 0.260279 0.262793 0.269409 0.271360 0.275854 0.285102 0.303749 0.311485 0.317395 0.321873 0.329548 0.342446 0.348240 0.353331 0.358091 0.360178 0.365117 0.370204 0.373029 0.378552 0.386845 0.401616 0.407568 0.408755 0.422426 0.439233 0.444468 0.452027 0.466778 0.472832 0.478321 0.486368 0.500250 0.513533 0.521083 0.547415 0.554993 0.574359 0.591597 0.598652 0.605209 0.609797 0.615057 0.622960 0.635179 0.644223 0.659988 0.674423 0.705170 0.727013 0.736788 0.765026 0.786832 0.807910 0.825422 0.843580 0.861652 0.894354 0.908980 0.916396 0.923304 0.935662 0.958759 0.977959 0.988725 1.010507 1.037651 1.039858 1.062817 1.078278 1.112613 1.133050 1.155047 1.175859 1.187294 1.207492 1.241315 1.298158 1.316039 1.364302 1.424813 1.466052 1.561203 1.721635 5.131509 5.172731 5.203881 7.465959 22.239257 22.406850 22.513960 22.536445 22.544596 22.551257 22.595875 22.618847 22.660235 22.687383 22.695651 22.748947 22.773133 31.342975 41.455504 41.547497 191.717151 121.096203 29.116691 29.116941 22.046947 15.954318 15.955619 15.953975 15.953623 15.954183 15.953836 15.953332 15.954442 15.954801 15.955272 15.956004 15.955872 15.956380 18.393390 17.452868 17.461291 17.474296 2.492071 2.817651 1.559842 1.528085 1.719673 1.823505 1.738376 1.616379 1.696066 1.879786 1.620903 1.610184 1.726660 1.510873 1.763281 1.634411 1.665506 1.608611 1.864728 1.450225 2.036407 1.332290 1.399331 1.394428 1.271504 1.171339 1.126933 1.265198 1.302113 1.270286 1.205073 1.265287 1.470380 1.396700 1.659344 1.280929 2.350852 1.765151 2.022378 1.143973 2.174588 1.615848 2.022058 2.397348 1.725021 1.438808 1.397449 1.666730 2.338588 1.953220 1.858766 2.564032 1.497512 1.757458 1.534709 1.313545 1.200445 1.456407 1.258009 1.301553 1.245883 1.455680 1.490094 1.696938 1.603899 1.390380 1.137196 1.048483 2.007846 1.856590 1.446282 1.301174 1.549538 1.328093 1.437115 1.369388 1.917494 1.514043 1.585270 1.866827 1.492009 1.402959 1.472543 1.794056 1.486471 1.780568 1.483882 1.819560 1.747789 1.704199 1.753568 2.033096 1.753918 2.221680 1.801892 1.611243 1.837771 1.929313 2.125927 2.132049 1.850827 1.823983 2.029673 2.180019 2.017808 2.225540 2.227186 1.843017 2.285970 2.244530 1.931888 2.642171 2.842020 2.499308 2.639633 2.301336 3.348776 2.470345 2.316987 2.219911 2.279073 2.500417 2.701779 2.446269 2.522275 2.098735 2.379154 2.386948 2.275742 2.336580 2.691115 2.830440 2.920023 2.853182 2.901736 2.932330 2.933646 2.972463 2.893795 3.079510 2.969772 2.881759 2.907300 2.679975 2.628331 3.120480 2.542944 2.666533 3.040506 2.674634 2.723270 2.676703 2.809700 3.835889 3.038143 2.889972 4.889763 5.345560 13.878581 13.847851 13.874408 29.765226 57.410586 57.406293 57.412311 57.406411 57.395362 57.404839 57.402590 57.400898 57.396789 57.396107 57.398878 57.384549 57.379009 80.066942 105.852033 105.839582 495.276864 1.099678980407D+03 PT2844.300S 2018-03-26T15:20:51.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 S O O N C C C C C C C C C C C C C H H H H H H H H H H H 0.278182 -0.184091 -0.174490 0.023096 0.371612 0.317851 -0.415817 -0.410641 -0.398561 0.446693 -0.346744 -0.402157 -0.408419 -0.225737 -0.223573 -0.237315 -0.872759 0.289665 0.264298 0.278900 0.254565 0.252124 0.235382 0.234652 0.237461 0.297926 0.257814 0.260085 0.00000 -9.97134 -9.95161 -9.94153 -9.93967 -9.93650 -9.93634 -9.92632 -9.92572 -9.92563 -9.92523 -9.92494 -9.91891 -7.69692 -5.72078 -5.71549 -5.70529 -1.10506 -0.94909 -0.82764 -0.79813 -0.75351 -0.73985 -0.70032 -0.69562 -0.68788 -0.64077 -0.60226 -0.57550 -0.56849 -0.55553 -0.52728 -0.49590 -0.48382 -0.46869 -0.45459 -0.44375 -0.43053 -0.41790 -0.41295 -0.41053 -0.40255 -0.39207 -0.37933 -0.37379 -0.36846 -0.35921 -0.34794 -0.33429 -0.32434 -0.31781 -0.29794 -0.27875 -0.26687 -0.25691 -0.25290 -0.24563 -0.23640 -0.22761 -0.20118 -0.13544 -0.07852 -0.07362 -0.05586 -0.03137 0.00072 0.01233 0.06188 0.07115 0.08036 0.09114 0.09755 0.11231 0.11811 0.11959 0.12629 0.13221 0.13994 0.15404 0.16214 0.16468 0.17703 0.17847 0.19791 0.19982 0.20382 0.21154 0.22002 0.23241 0.23334 0.24907 0.26028 0.26279 0.26941 0.27136 0.27585 0.28510 0.30375 0.31148 0.31740 0.32187 0.32955 0.34245 0.34824 0.35333 0.35809 0.36018 0.36512 0.37020 0.37303 0.37855 0.38684 0.40162 0.40757 0.40876 0.42243 0.43923 0.44447 0.45203 0.46678 0.47283 0.47832 0.48637 0.50025 0.51353 0.52108 0.54742 0.55499 0.57436 0.59160 0.59865 0.60521 0.60980 0.61506 0.62296 0.63518 0.64422 0.65999 0.67442 0.70517 0.72701 0.73679 0.76503 0.78683 0.80791 0.82542 0.84358 0.86165 0.89435 0.90898 0.91640 0.92330 0.93566 0.95876 0.97796 0.98873 1.01051 1.03765 1.03986 1.06282 1.07828 1.11261 1.13305 1.15505 1.17586 1.18729 1.20749 1.24131 1.29816 1.31604 1.36430 1.42481 1.46605 1.56120 1.72164 5.13151 5.17273 5.20388 7.46596 22.23926 22.40685 22.51396 22.53644 22.54460 22.55126 22.59587 22.61885 22.66023 22.68738 22.69565 22.74895 22.77313 31.34298 41.45550 41.54750 191.71715 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 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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 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 0.74106 1.22732 0.97818 1.00738 1.08258 0.85904 1.80679 1.79335 1.79459 0.20961 0.21192 0.21204 0.80685 0.63261 0.64352 0.75836 0.44775 0.55752 1.13276 0.85883 0.99080 0.93101 1.31125 0.92968 1.04416 0.42362 0.21926 0.36988 1.13276 0.85883 0.98958 0.93390 1.20749 1.04195 1.03900 0.36501 0.26485 0.37180 1.15965 0.83050 0.89216 0.65085 0.99827 0.94069 0.97222 0.17607 0.05469 0.31379 1.17440 0.81381 0.76010 0.44954 0.91757 0.87206 0.79853 -0.11935 -0.18407 0.11843 1.17436 0.81387 0.75422 0.44863 0.89992 0.80753 0.89513 -0.12480 0.17115 -0.17142 1.17439 0.81389 0.75140 0.57779 0.90600 0.89630 0.80803 0.04557 0.17116 0.23796 1.17444 0.81389 0.73360 0.70506 0.91371 0.84270 0.80405 0.18678 0.07455 0.15332 1.17436 0.81399 0.75030 0.57763 0.92542 0.88872 0.80495 0.09404 0.14830 0.20984 1.17438 0.81390 0.76302 0.39310 0.77818 0.91650 0.87586 -0.04945 -0.20813 0.06911 1.17438 0.81398 0.75510 0.57221 0.93376 0.88248 0.79854 0.09066 0.14239 0.20600 1.17439 0.81401 0.75228 0.56152 0.92887 0.78376 0.89826 0.08108 0.22821 0.15522 1.17439 0.81401 0.75200 0.56050 0.92346 0.78592 0.90140 0.06400 0.23328 0.17330 1.17442 0.81412 0.75531 0.53052 0.91806 0.78443 0.90181 0.00774 0.21777 0.13050 1.17442 0.81412 0.75531 0.52972 0.92198 0.78416 0.89826 0.03484 0.21181 0.10869 1.17443 0.81415 0.75731 0.53400 0.94255 0.77791 0.87789 0.14602 0.19098 0.01816 1.17430 0.81434 0.72616 0.82274 0.94167 0.88326 0.86174 0.23287 0.20367 0.17673 0.51253 0.21200 0.51464 0.23349 0.50661 0.21027 0.51621 0.24064 0.51649 0.24505 0.51534 0.25229 0.51544 0.25291 0.51518 0.24918 0.50222 0.19080 0.50765 0.23379 0.50617 0.23893 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 S O O N C C C C C C C C C C C C C H H H H H H H H H H H 0.229534 -0.211261 -0.205153 0.011126 0.398987 0.331410 -0.382482 -0.402103 -0.387563 0.473547 -0.369498 -0.377576 -0.382255 -0.234682 -0.233311 -0.233410 -0.837470 0.275466 0.251870 0.283124 0.243146 0.238464 0.232362 0.231646 0.235644 0.306976 0.258565 0.254898 0.00000 -2.39723322e+00 -4.65987057e-01 -4.20669174e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.0932 -1.1844 -1.0692 6.2986 -115.6232 -101.9033 -102.4763 -8.3234 -0.9250 -3.6684 -8.9556 4.7644 4.1913 -8.3234 -0.9250 -3.6684 -211.5936 42.3144 -10.8539 11.4790 -9.2305 3.6339 -20.8977 29.6114 -10.8588 20.7643 -5842.5194 -1178.9693 -551.2244 174.1954 63.3143 209.0538 214.0777 12.3847 213.6498 -1211.5137 -1013.0998 -299.0483 31.5953 22.6927 115.6855 0 -1104.1672077 4.501E-9 1.939E-5 -6.6582819,3.5421792,3.1161026,-6.1882105,-0.6877507,-2.7273735 C01 [X(C13H11N1O2S1)] -2.3972332 -0.4659871 -0.4206692 @ -0.000021120 0.000030954 0.000013996 0.000024581 0.000044773 -0.000005910 -0.000001157 0.000016807 0.000002505 -0.000029198 -0.000062994 -0.000022497 0.000061697 0.000001140 0.000010626 -0.000052208 0.000002089 -0.000014882 -0.000038336 -0.000033929 0.000017201 0.000023241 -0.000017296 0.000023695 0.000002824 0.000015862 -0.000014248 0.000044337 0.000003164 0.000009040 -0.000019130 0.000024046 -0.000025127 0.000015728 -0.000002628 0.000025246 0.000013379 0.000001137 -0.000019417 -0.000012342 -0.000001988 0.000012161 -0.000012731 0.000002192 -0.000007401 0.000002246 -0.000002979 0.000001160 0.000037996 -0.000026943 -0.000016426 -0.000008018 0.000013655 -0.000004199 -0.000021988 -0.000008250 -0.000003226 -0.000000814 -0.000008481 -0.000003406 0.000014485 0.000006868 0.000000618 0.000014337 -0.000002323 -0.000002990 -0.000005143 0.000003615 0.000006213 -0.000007299 -0.000004923 -0.000002454 -0.000007606 -0.000000139 0.000003241 -0.000004865 0.000006865 0.000003746 -0.000007288 -0.000003373 -0.000001161 -0.000005608 0.000003078 0.000013896 234.2095999999999 AuxInfo=1/0/N:17,16,14,15,12,13,9,11,7,6,5,10,8,4,2,3,1/E:(3,4)(5,6)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1,16.1/rA:28SO1O1NC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;s2s3;;s5;s5;s1s7;s5;s4s8;s9s10;s6;s6;s12;s13;s14s15;s1;s7;s9;s11;s12;s13;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000282650 EM64L-G09RevD.01 26-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C13H11NO2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 234.2095999999999 0 1 AuxInfo=1/0/N:17,16,14,15,12,13,9,11,7,6,5,10,8,4,2,3,1/E:(3,4)(5,6)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1,16.1/rA:28SO1O1NC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;s2s3;;s5;s5;s1s7;s5;s4s8;s9s10;s6;s6;s12;s13;s14s15;s1;s7;s9;s11;s12;s13;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4676.inp" -scrdir="/scratch/" chk=000282650-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000282650 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 32 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 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 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000149 0.000042 0.036846 0.007658 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.233819e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1195.6491281846 200 464 200 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 28 28 28 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 0 234.2095999999999 AuxInfo=1/0/N:17,16,14,15,12,13,9,11,7,6,5,10,8,4,2,3,1/E:(3,4)(5,6)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1,16.1/rA:28SO1O1NC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;s2s3;;s5;s5;s1s7;s5;s4s8;s9s10;s6;s6;s12;s13;s14s15;s1;s7;s9;s11;s12;s13;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.573709 0.000000 3.007914 2.278915 0.000000 3.354927 1.295833 1.290730 0.000000 4.127711 4.993337 5.126507 4.320139 0.000000 5.275781 6.443148 6.593768 5.808560 1.488694 0.000000 2.765380 4.768515 4.329127 3.816063 1.421023 2.531839 0.000000 1.843626 3.662512 2.932059 2.558123 2.491428 3.848198 1.415116 0.000000 4.689718 4.124452 4.803614 3.757870 1.423032 2.537726 2.435348 2.854675 0.000000 2.929496 2.374059 2.386670 1.478250 2.845709 4.334361 2.428315 1.426098 2.446173 0.000000 4.222367 2.740309 3.599106 2.452745 2.454387 3.822513 2.801351 2.470041 1.401531 1.416447 0.000000 5.475885 7.380288 7.324135 6.658983 2.533193 1.422859 3.024773 4.419854 3.775215 5.205245 4.942542 0.000000 6.519401 7.143569 7.509922 6.643660 2.531838 1.422990 3.768806 4.974237 3.028617 5.213436 4.407932 2.443109 0.000000 6.809918 8.735753 8.722760 8.047932 3.829236 2.464079 4.411595 5.816956 4.957253 6.585334 6.221216 1.410241 2.820973 0.000000 7.673868 8.537238 8.879287 8.035488 3.828565 2.464402 4.951343 6.248532 4.415831 6.592009 5.806040 2.821233 1.410409 2.443448 0.000000 7.805900 9.255249 9.424686 8.660950 4.341395 2.852703 5.217260 6.609620 5.222472 7.187047 6.591017 2.449373 2.449269 1.414423 1.414333 0.000000 1.890628 5.056136 3.009407 3.780892 5.080911 6.218643 3.842463 2.911044 5.511583 3.661202 4.929823 6.596837 7.257322 7.865609 8.426430 8.701988 0.000000 2.800867 5.735074 5.012306 4.698837 2.181571 2.748740 1.094130 2.149432 3.432481 3.410965 3.895214 2.750315 4.064603 4.046240 5.032410 5.031712 3.886972 0.000000 5.782817 4.751348 5.733819 4.611274 2.186639 2.762685 3.434290 3.948837 1.094409 3.432192 2.159033 4.078476 2.763618 5.046683 4.059542 5.045887 6.569367 4.349109 0.000000 5.085633 2.373584 3.839169 2.602227 3.453101 4.715270 3.893907 3.445590 2.180567 2.159336 1.093281 5.897083 5.100127 7.118746 6.474592 7.372626 5.670395 4.987722 2.505673 0.000000 4.820965 7.190708 6.954206 6.397178 2.751058 2.184595 2.753100 4.048298 4.068298 5.015312 5.018971 1.095661 3.439831 2.168900 3.916491 3.436933 6.119927 2.253699 4.581847 6.029359 0.000000 6.734412 6.762957 7.292073 6.370471 2.749646 2.185317 4.062462 5.057894 2.755423 5.031069 4.046917 3.440256 1.095835 3.916396 2.168671 3.436681 7.304089 4.569880 2.264373 4.571963 4.352856 0.000000 7.219828 9.503887 9.378397 8.774703 4.704040 3.452306 5.075866 6.450971 5.899193 7.340557 7.100620 2.172355 3.916320 1.095393 3.438048 2.179931 8.349714 4.537229 6.052883 8.029518 2.490076 5.011787 0.000000 8.621410 9.179748 9.634598 8.754659 4.703132 3.452774 5.893188 7.131062 5.079248 7.351237 6.446868 3.916636 2.172737 3.438093 1.095448 2.179861 9.265620 6.038851 4.548982 6.995953 5.011936 2.489842 4.346517 0.000000 8.829807 10.340927 10.514821 9.756242 5.436760 3.948068 6.287665 7.687669 6.292740 8.282408 7.670464 3.442392 3.442327 2.182148 2.182020 1.095365 9.709641 6.038466 6.052376 8.426989 4.340497 4.340167 2.514882 2.514695 0.000000 2.475292 4.387682 2.239306 3.190718 5.375285 6.648119 4.285535 3.132685 5.524360 3.440919 4.707842 7.206325 7.596354 8.520346 8.851969 9.270147 1.097611 4.575079 6.543146 5.269076 6.803520 7.496654 9.091070 9.632522 10.309565 0.000000 2.486849 5.565412 3.730196 4.291545 4.787931 5.777994 3.652715 3.051839 5.326551 3.885305 4.956990 6.185412 6.708787 7.371733 7.814955 8.114810 1.100188 3.608080 6.333574 5.760249 5.833937 6.750914 7.890988 8.608135 9.090717 1.821270 0.000000 2.425267 5.914884 3.743814 4.672251 6.031644 7.094842 4.718056 3.850007 6.551426 4.670349 5.981752 7.319920 8.186569 8.542766 9.295242 9.460834 1.101544 4.584763 7.621068 6.717787 6.743866 8.303102 8.920394 10.164130 10.434221 1.809851 1.804462 0.000000 C13H11NO2S 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 0 234.2095999999999 AuxInfo=1/0/N:17,16,14,15,12,13,9,11,7,6,5,10,8,4,2,3,1/E:(3,4)(5,6)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1,16.1/rA:28SO1O1NC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;s2s3;;s5;s5;s1s7;s5;s4s8;s9s10;s6;s6;s12;s13;s14s15;s1;s7;s9;s11;s12;s13;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8793760 0.2137155 0.1807883 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= 8256 NPrTT= 42005 LenC2= 7249 LenP2D= 23604. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 4.81D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 194 194 194 194 194 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1103.77334191971 -1103.62889309318 0.144448826527 -1104.04672478804 -0.417831694861 -1104.05409831281 -0.007373524771 -1103.98918800483 0.064910307982 -1104.15799901787 -0.168811013033 -1104.16551004895 -0.007511031084 -1104.16692712937 -0.001417080424 -1104.16709094413 -0.000163814762 -1104.16710223678 -0.000011292645 -1104.16710372771 -0.000001490931 -1104.16721031264 -0.000106584931 -1104.16721047324 -0.000000160603 -1104.16720993628 0.000000536962 -1104.16721051896 -0.000000582677 -1104.16721059032 -0.000000071357 -1104.16721059196 -0.000000001643 -1104.16721059195 0.000000000014 -1104.16721059200 -0.000000000050 -1104.16721059197 0.000000000022 -1104.16721059 20 1.099679017818e+03 -4.982402314076e+03 1.582906957482e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206216584. IVT= 141334 IEndB= 141334 NGot= 402653184 MDV= 200496801 LenX= 200496801 LenY= 200456360 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= 20100 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 402652700 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206083716. 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.00D-14 1.15D-09 XBig12= 9.46D+02 2.14D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.00D-14 1.15D-09 XBig12= 5.25D+02 6.45D+00. 84 vectors produced by pass 2 Test12= 1.00D-14 1.15D-09 XBig12= 1.38D+00 1.52D-01. 84 vectors produced by pass 3 Test12= 1.00D-14 1.15D-09 XBig12= 1.22D-03 4.04D-03. 71 vectors produced by pass 4 Test12= 1.00D-14 1.15D-09 XBig12= 2.25D-07 3.83D-05. 17 vectors produced by pass 5 Test12= 1.00D-14 1.15D-09 XBig12= 2.32D-11 9.50D-07. 2 vectors produced by pass 6 Test12= 1.00D-14 1.15D-09 XBig12= 3.66D-15 7.58D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 426 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 193.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 302.391 -2.257 182.173 0.144 -9.761 96.117 572.549 -8.759 446.625 -1.547 -23.223 176.472 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1530.100S 2018-03-26T15:27:21.000+02:00 -88.09632 -18.79834 -18.79450 -14.20668 -9.98266 -9.97134 -9.95161 -9.94152 -9.93967 -9.93650 -9.93634 -9.92633 -9.92573 -9.92564 -9.92524 -9.92495 -9.91891 -7.69691 -5.72077 -5.71549 -5.70528 -1.10506 -0.94909 -0.82764 -0.79813 -0.75351 -0.73985 -0.70032 -0.69562 -0.68789 -0.64078 -0.60226 -0.57550 -0.56849 -0.55553 -0.52728 -0.49589 -0.48382 -0.46869 -0.45459 -0.44375 -0.43053 -0.41790 -0.41296 -0.41053 -0.40255 -0.39207 -0.37933 -0.37379 -0.36847 -0.35921 -0.34795 -0.33429 -0.32434 -0.31782 -0.29794 -0.27875 -0.26687 -0.25691 -0.25290 -0.24563 -0.23640 -0.22761 -0.20117 -0.13544 -0.07852 -0.07362 -0.05586 -0.03138 0.00072 0.01233 0.06188 0.07115 0.08035 0.09114 0.09754 0.11232 0.11811 0.11959 0.12629 0.13222 0.13998 0.15404 0.16214 0.16468 0.17702 0.17848 0.19791 0.19982 0.20381 0.21153 0.22001 0.23241 0.23334 0.24906 0.26026 0.26276 0.26941 0.27133 0.27584 0.28512 0.30375 0.31149 0.31739 0.32189 0.32954 0.34244 0.34820 0.35335 0.35808 0.36018 0.36512 0.37016 0.37303 0.37857 0.38682 0.40161 0.40753 0.40874 0.42240 0.43923 0.44450 0.45203 0.46676 0.47283 0.47833 0.48639 0.50024 0.51352 0.52107 0.54741 0.55498 0.57438 0.59160 0.59866 0.60520 0.60981 0.61505 0.62294 0.63517 0.64424 0.65997 0.67441 0.70516 0.72701 0.73679 0.76502 0.78683 0.80789 0.82542 0.84357 0.86164 0.89434 0.90900 0.91640 0.92331 0.93565 0.95875 0.97796 0.98872 1.01048 1.03764 1.03986 1.06282 1.07829 1.11259 1.13307 1.15504 1.17586 1.18727 1.20748 1.24130 1.29816 1.31605 1.36434 1.42480 1.46602 1.56123 1.72164 5.13149 5.17273 5.20387 7.46597 22.23926 22.40685 22.51396 22.53644 22.54459 22.55126 22.59587 22.61885 22.66023 22.68738 22.69566 22.74894 22.77313 31.34297 41.45551 41.54750 191.71716 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 S O O N C C C C C C C C C C C C C H H H H H H H H H H H 0.229407 -0.211262 -0.205175 0.011085 0.398964 0.331167 -0.382527 -0.401953 -0.387511 0.473533 -0.369518 -0.377497 -0.382134 -0.234725 -0.233234 -0.233422 -0.837403 0.275518 0.251878 0.283133 0.243116 0.238486 0.232384 0.231613 0.235661 0.306966 0.258561 0.254890 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 S O O N C C C C C C C C C C C C C 0.229407 -0.211262 -0.205175 0.011085 0.398964 0.331167 -0.107009 -0.401953 -0.135633 0.473533 -0.086386 -0.134381 -0.143648 -0.002341 -0.001621 0.002239 -0.016987 0.00000 -2.32000417e+00 4.65719582e-01 7.35939183e-01 3.02391412e+02 -2.25668218e+00 1.82173111e+02 1.44264594e-01 -9.76080074e+00 9.61170117e+01 -6.4538 -2.7765 -0.0014 -0.0010 -0.0009 10.1354 33.9554 48.2159 56.6078 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 33.9256 48.1782 56.6050 87.6041 98.2517 131.2452 146.2571 185.1018 190.7966 233.2723 243.1779 257.5995 295.0845 371.2358 403.8938 410.3476 447.6050 479.6267 492.2715 550.5964 604.2036 615.2787 632.0987 643.1256 667.8714 672.3044 700.2530 740.1271 743.4472 773.7939 823.1196 850.1701 853.5624 912.5721 928.2400 972.4937 976.5197 979.9471 989.5419 997.1164 999.1453 1012.4922 1025.5525 1045.0882 1088.8783 1118.2426 1161.2898 1176.5886 1197.6076 1209.6024 1259.3670 1293.8653 1313.4720 1324.5120 1350.1650 1368.3303 1377.1981 1391.6167 1438.8107 1440.4659 1451.3630 1471.8423 1495.1180 1552.5274 1585.9456 1596.3897 1612.4005 3016.1475 3128.2217 3132.1249 3136.6295 3144.0201 3152.2872 3154.6479 3158.5356 3159.8685 3169.3023 3179.9690 6.6297 4.3789 6.1195 4.9011 4.0119 4.6640 1.0504 14.1080 4.4242 5.2378 6.3378 6.7781 6.1356 8.4479 2.8472 4.3835 4.1923 7.2263 4.2394 5.0020 5.3203 6.4943 7.4473 7.1005 4.3565 7.0480 1.7491 3.9098 9.1879 1.9095 6.8441 1.2575 1.5087 1.3943 1.4879 1.1708 1.4634 1.3971 4.5618 1.2853 1.3244 5.0855 4.2069 2.0860 1.6205 2.4377 1.5357 1.0557 1.2807 4.9223 1.4401 2.5353 1.5343 1.2413 2.3052 6.9911 6.5488 5.6213 1.3173 1.6817 2.3970 1.0582 2.6635 6.6386 6.0851 6.3345 6.0096 1.0277 1.0849 1.0876 1.1040 1.0920 1.0928 1.0927 1.0917 1.1054 1.1016 1.0956 0.0045 0.0060 0.0116 0.0222 0.0228 0.0473 0.0132 0.2848 0.0949 0.1679 0.2208 0.2650 0.3148 0.6860 0.2737 0.4349 0.4949 0.9794 0.6053 0.8934 1.1443 1.4485 1.7532 1.7303 1.1449 1.8769 0.5053 1.2619 2.9920 0.6736 2.7321 0.5355 0.6476 0.6841 0.7553 0.6524 0.8222 0.7905 2.6318 0.7529 0.7790 3.0716 2.6069 1.3424 1.1320 1.7960 1.2202 0.8611 1.0823 4.2433 1.3457 2.5007 1.5596 1.2831 2.4759 7.7122 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