Gaussian 09 GINC-KIMIK2032 CBGUSER 000207698 EM64L-G09RevD.01 13-Nov-2017 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 239.59359999999987 0 1 AuxInfo=1/0/N:17,14,16,12,15,8,11,6,13,10,7,9,1,5,4,3,2/CRV:1.2,3.2,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1/rA:30ClOO1NNC3C3C3C3C3C3CC3CCC2C2HHHHHHHHHHHHH/rB:;;;;;s2s6;s6;s3s4s6;s5s8;s7;s4;s1s10s11;s12;s2;s15;s16;s8;s11;s12;s12;s4;s14;s14;s14;s5;s5;s15;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5623.inp" -scrdir="/scratch/" chk=000207698.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000207698 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 35 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 2 2 3 4 4 4 5 5 5 6 6 6 7 8 8 10 11 11 12 12 12 14 14 14 15 15 15 16 17 13 7 15 9 9 12 22 10 26 27 7 8 9 11 10 18 13 13 19 14 20 21 23 24 25 16 28 29 17 30 1.7203 1.3944 1.4738 1.2256 1.3844 1.4839 1.0253 1.4073 1.0112 1.0109 1.4065 1.3958 1.5058 1.4001 1.4142 1.0961 1.4156 1.3914 1.0915 1.5265 1.1186 1.1133 1.096 1.0982 1.0964 1.4411 1.1105 1.1095 1.2049 1.0343 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 9 9 12 10 10 26 7 7 8 2 2 6 6 6 10 3 3 4 5 5 8 7 7 13 4 4 4 14 14 20 1 1 10 12 12 12 23 23 24 2 2 2 16 16 28 2 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 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 12 22 22 26 27 27 8 9 9 6 11 11 10 18 18 4 6 6 8 13 13 13 19 19 14 20 21 20 21 21 10 11 11 23 24 25 24 25 25 16 28 29 28 29 29 113.2165 121.0739 121.4241 117.2617 117.3426 116.2837 112.5466 118.7354 124.7567 116.5074 120.5034 117.7166 121.6112 121.1973 118.6283 120.1743 121.7462 121.4311 116.8222 119.9016 121.7332 118.197 118.7497 119.9863 121.2544 111.0029 109.1455 108.4197 110.3947 110.6511 107.1198 119.8542 118.6411 121.5045 112.2578 111.457 110.8612 107.2462 107.5168 107.257 104.7348 108.6821 107.6034 112.3914 112.5769 110.5113 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A47 A48 A49 A50 15 16 15 16 16 17 16 17 17 30 17 30 12 14 12 14 -1 -1 -2 -2 179.924 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.3472 180.1709 179.7522 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 15 15 7 7 7 12 12 22 22 9 9 9 22 22 22 26 26 27 27 8 8 9 9 7 7 9 9 7 7 8 8 2 2 6 6 6 6 18 18 5 5 8 8 7 7 19 19 4 4 4 20 20 20 21 21 21 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 7 7 15 15 15 9 9 9 9 12 12 12 12 12 12 10 10 10 10 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 6 11 16 28 29 3 6 3 6 14 20 21 14 20 21 8 13 8 13 2 11 2 11 10 18 10 18 3 4 3 4 13 19 13 19 5 13 5 13 1 11 1 11 1 10 1 10 23 24 25 23 24 25 23 24 25 93.8525 -90.7937 -172.9637 -52.6508 67.0412 -5.1235 175.128 -179.3375 0.914 -115.7625 6.1368 122.4996 58.6839 -179.4169 -63.054 -161.335 23.4639 -23.8746 160.9242 174.6568 -0.513 -5.6076 179.2226 -0.111 179.7858 -179.8683 0.0285 -155.1249 24.6245 24.6161 -155.6346 -174.6957 4.1929 0.6035 179.4921 -174.7558 0.6135 5.349 -179.2816 -5.3889 174.7583 179.3311 -0.5217 -179.9273 -0.0728 1.1987 -178.9468 -60.1237 60.2119 179.6114 178.7088 -60.9556 58.4439 60.3007 -179.3637 -59.9642 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 146 180 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 30 30 30 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= 8778 NPrTT= 44351 LenC2= 7803 LenP2D= 25368. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 3.16D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 146 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00085 0.00198 0.00411 0.00728 0.01122 0.01283 0.01578 0.01664 0.01840 0.01874 0.01936 0.01983 0.02049 0.02062 0.02113 0.02141 0.02256 0.03039 0.03776 0.04148 0.04494 0.04898 0.05348 0.05561 0.05700 0.07616 0.08327 0.09442 0.10541 0.10636 0.12577 0.14588 0.15122 0.15752 0.15925 0.16000 0.16010 0.16028 0.16052 0.16216 0.16468 0.19603 0.21681 0.22003 0.23047 0.23767 0.24165 0.24714 0.24944 0.25029 0.25538 0.26436 0.28454 0.29689 0.31065 0.31586 0.32038 0.32270 0.32598 0.32779 0.33921 0.34077 0.34121 0.34130 0.34428 0.34669 0.36649 0.38610 0.40051 0.41349 0.41555 0.42770 0.43794 0.44287 0.45163 0.45607 0.45828 0.46410 0.47319 0.49196 0.52891 0.71495 0.86274 1.03276 RFO step: Lambda=-5.30876285D-08. 1 2 3 0.00133278 0.00000117 0.00000000 0.00000087 0.00000015 0.00000015 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 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 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 3.46267 2.68568 2.79281 2.41384 2.60307 2.78010 1.94015 2.62531 1.92078 1.91804 2.70046 2.66556 2.87069 2.66980 2.68423 2.07225 2.68208 2.65351 2.06366 2.92053 2.08522 2.09039 2.08866 2.08528 2.08989 2.76743 2.09659 2.09664 2.32650 2.03188 2.04975 2.12032 2.05890 2.10289 2.09982 2.10060 2.08276 2.06446 2.21273 2.00600 2.05418 2.13375 2.09526 2.15388 2.02291 2.10640 2.13337 2.09915 2.05063 2.12626 2.13458 2.02234 2.08428 2.13212 2.06679 1.96848 1.87452 1.88912 1.91205 1.92596 1.89153 2.07017 2.06687 2.14615 1.94279 1.92178 1.92511 1.89355 1.88933 1.89001 1.89420 1.91022 1.90982 1.92577 1.92571 1.89805 3.17305 3.13973 3.14176 3.14110 -3.12870 0.01218 3.12978 -1.05080 1.02748 -0.02108 3.13039 -3.11305 0.03842 -1.61719 0.49120 2.53004 1.47355 -2.70126 -0.66241 -3.14142 -0.00028 -0.00111 3.14003 3.13964 -0.00125 -0.00205 3.14024 0.00156 -3.13985 -3.13994 0.00184 3.12342 -0.02785 -0.01827 3.11364 -3.14085 0.00173 0.00001 -3.14059 3.14061 -0.00056 -0.00118 3.14083 0.00071 3.14124 -3.14130 -0.00077 3.14158 0.00105 -0.00097 -3.14150 -1.03946 1.06121 -3.13705 -3.12628 -1.02560 1.05932 1.07569 -3.10682 -1.02190 0.00006 -0.00007 -0.00007 0.00001 0.00001 0.00002 0.00000 0.00001 0.00001 0.00001 0.00003 -0.00002 -0.00001 -0.00003 0.00002 0.00000 -0.00003 0.00003 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00003 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00002 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00024 -0.00018 -0.00020 0.00003 0.00001 0.00001 -0.00002 0.00003 0.00001 0.00002 0.00010 -0.00004 0.00000 -0.00004 0.00007 -0.00001 -0.00010 0.00006 -0.00001 0.00003 -0.00004 -0.00001 0.00000 0.00004 0.00001 0.00001 0.00003 0.00003 0.00000 0.00002 -0.00001 0.00000 0.00006 -0.00008 0.00001 -0.00001 0.00000 0.00003 0.00000 -0.00003 -0.00007 0.00012 -0.00005 0.00002 0.00000 -0.00002 -0.00003 -0.00001 0.00004 0.00000 0.00007 -0.00007 -0.00003 0.00017 -0.00014 -0.00008 -0.00010 0.00004 -0.00002 0.00009 0.00006 -0.00001 -0.00009 0.00010 0.00003 -0.00002 0.00008 -0.00005 -0.00003 -0.00001 0.00000 0.00005 0.00013 0.00001 -0.00010 -0.00008 0.00010 0.00003 0.00003 -0.00001 -0.00055 -0.00066 -0.00043 -0.00039 -0.00038 -0.00026 -0.00021 0.00031 0.00035 -0.00141 -0.00154 -0.00150 -0.00199 -0.00212 -0.00208 -0.00016 -0.00030 0.00004 -0.00010 -0.00004 0.00007 -0.00012 -0.00002 0.00001 -0.00008 0.00009 -0.00001 -0.00014 -0.00018 -0.00022 -0.00026 0.00002 0.00009 -0.00009 -0.00002 -0.00020 -0.00007 -0.00010 0.00004 0.00017 0.00017 0.00004 0.00004 0.00004 0.00004 -0.00003 -0.00003 0.00002 -0.00004 -0.00001 0.00021 0.00015 0.00018 0.00009 0.00003 0.00006 0.00009 -0.00005 -0.00007 0.00000 0.00002 0.00006 0.00000 -0.00002 0.00000 0.00000 0.00005 -0.00003 -0.00002 -0.00005 0.00000 0.00001 -0.00003 0.00002 0.00002 -0.00002 0.00001 -0.00001 0.00002 -0.00002 -0.00001 0.00005 -0.00001 0.00000 0.00000 0.00000 0.00011 0.00004 -0.00008 0.00002 -0.00002 0.00001 0.00000 0.00005 -0.00006 0.00001 0.00007 -0.00002 -0.00005 -0.00002 0.00005 -0.00003 0.00007 -0.00002 -0.00004 -0.00003 0.00005 -0.00002 0.00001 0.00001 -0.00002 -0.00004 -0.00001 0.00003 0.00005 -0.00003 0.00001 0.00000 -0.00003 0.00003 0.00005 -0.00009 -0.00001 0.00004 0.00001 0.00001 0.00010 0.00000 0.00004 -0.00007 -0.00001 -0.00006 -0.00009 0.00005 0.00002 0.00004 -0.00031 -0.00012 0.00038 0.00035 0.00031 -0.00030 -0.00035 0.00020 0.00014 -0.00040 -0.00036 -0.00035 -0.00091 -0.00087 -0.00086 0.00004 0.00029 -0.00045 -0.00020 -0.00012 -0.00031 0.00006 -0.00013 0.00015 0.00027 -0.00001 0.00011 -0.00008 -0.00003 0.00009 0.00015 0.00007 0.00020 0.00026 0.00040 0.00030 0.00006 0.00017 -0.00006 -0.00039 -0.00035 -0.00015 -0.00012 -0.00001 -0.00005 -0.00015 -0.00018 -0.00005 -0.00003 -0.00009 -0.00005 -0.00003 -0.00008 -0.00007 -0.00004 -0.00010 0.00034 -0.00023 -0.00027 0.00003 0.00003 0.00007 -0.00002 0.00001 0.00002 0.00002 0.00015 -0.00006 -0.00002 -0.00009 0.00007 0.00000 -0.00013 0.00008 0.00001 0.00001 -0.00003 -0.00002 0.00002 0.00002 0.00000 0.00007 0.00001 0.00003 0.00000 0.00001 0.00011 0.00004 -0.00002 -0.00007 -0.00001 0.00000 0.00000 0.00008 -0.00006 -0.00002 0.00000 0.00011 -0.00010 0.00000 0.00005 -0.00005 0.00004 -0.00003 0.00000 -0.00003 0.00012 -0.00009 -0.00002 0.00018 -0.00016 -0.00011 -0.00011 0.00007 0.00004 0.00005 0.00006 -0.00001 -0.00012 0.00013 0.00008 -0.00011 0.00007 -0.00001 -0.00002 0.00000 0.00010 0.00005 0.00017 -0.00006 -0.00012 -0.00014 0.00001 0.00007 0.00005 0.00003 -0.00086 -0.00078 -0.00006 -0.00004 -0.00008 -0.00056 -0.00057 0.00051 0.00050 -0.00180 -0.00190 -0.00185 -0.00289 -0.00299 -0.00294 -0.00011 0.00000 -0.00041 -0.00030 -0.00016 -0.00025 -0.00007 -0.00015 0.00016 0.00019 0.00008 0.00010 -0.00022 -0.00021 -0.00013 -0.00012 0.00009 0.00029 0.00017 0.00038 0.00010 0.00000 0.00008 -0.00003 -0.00022 -0.00018 -0.00011 -0.00008 0.00003 -0.00001 -0.00017 -0.00021 -0.00003 -0.00006 -0.00009 0.00016 0.00012 0.00009 0.00002 -0.00001 -0.00004 3.46300 2.68544 2.79254 2.41387 2.60310 2.78017 1.94013 2.62532 1.92080 1.91806 2.70061 2.66550 2.87067 2.66971 2.68430 2.07225 2.68195 2.65358 2.06367 2.92054 2.08519 2.09037 2.08868 2.08530 2.08989 2.76750 2.09660 2.09668 2.32650 2.03190 2.04986 2.12036 2.05888 2.10282 2.09981 2.10060 2.08277 2.06454 2.21267 2.00598 2.05417 2.13385 2.09516 2.15387 2.02296 2.10635 2.13340 2.09911 2.05063 2.12623 2.13470 2.02225 2.08426 2.13230 2.06663 1.96837 1.87441 1.88919 1.91209 1.92601 1.89160 2.07016 2.06675 2.14628 1.94287 1.92167 1.92518 1.89354 1.88931 1.89000 1.89430 1.91028 1.90999 1.92571 1.92560 1.89791 3.17305 3.13980 3.14181 3.14113 -3.12956 0.01140 3.12973 -1.05084 1.02741 -0.02164 3.12983 -3.11254 0.03892 -1.61899 0.48930 2.52819 1.47065 -2.70425 -0.66535 -3.14153 -0.00028 -0.00152 3.13973 3.13948 -0.00150 -0.00212 3.14009 0.00172 -3.13966 -3.13987 0.00194 3.12320 -0.02806 -0.01840 3.11352 -3.14076 0.00203 0.00018 -3.14021 3.14071 -0.00056 -0.00111 3.14080 0.00050 3.14106 -3.14141 -0.00085 -3.14158 0.00104 -0.00114 3.14148 -1.03949 1.06115 -3.13715 -3.12612 -1.02548 1.05941 1.07571 -3.10684 -1.02195 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000067 0.000014 0.006632 0.001333 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.709288e-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 1 2 2 3 4 4 4 5 5 5 6 6 6 7 8 8 10 11 11 12 12 12 14 14 14 15 15 15 16 17 13 7 15 9 9 12 22 10 26 27 7 8 9 11 10 18 13 13 19 14 20 21 23 24 25 16 28 29 17 30 1.8324 1.4212 1.4779 1.2773 1.3775 1.4712 1.0267 1.3893 1.0164 1.015 1.429 1.4106 1.5191 1.4128 1.4204 1.0966 1.4193 1.4042 1.092 1.5455 1.1034 1.1062 1.1053 1.1035 1.1059 1.4645 1.1095 1.1095 1.2311 1.0752 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 7 9 9 12 10 10 26 7 7 8 2 2 6 6 6 10 3 3 4 5 5 8 7 7 13 4 4 4 14 14 20 1 1 10 12 12 12 23 23 24 2 2 2 16 16 28 2 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 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 12 22 22 26 27 27 8 9 9 6 11 11 10 18 18 4 6 6 8 13 13 13 19 19 14 20 21 20 21 21 10 11 11 23 24 25 24 25 25 16 28 29 28 29 29 117.4421 121.4851 117.9664 120.4868 120.3108 120.3556 119.3335 118.2848 126.78 114.9352 117.6956 122.2546 120.0497 123.4081 115.904 120.6879 122.2328 120.2722 117.4926 121.8258 122.3024 115.8718 119.4204 122.1613 118.4184 112.7856 107.4018 108.2389 109.5524 110.3492 108.3768 118.612 118.4228 122.9652 111.3138 110.1099 110.301 108.4926 108.2506 108.2894 108.5298 109.4477 109.4246 110.3384 110.3353 108.7501 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A47 A48 A49 15 16 15 16 17 16 17 30 17 12 14 12 -1 -1 -2 181.8022 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.8934 180.0094 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 15 15 7 7 7 12 12 22 22 9 9 9 22 22 22 26 26 27 27 8 8 9 9 7 7 9 9 7 7 8 8 2 2 6 6 6 6 18 18 5 5 8 8 7 7 19 19 4 4 4 20 20 20 21 21 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 7 7 15 15 15 9 9 9 9 12 12 12 12 12 12 10 10 10 10 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 6 11 16 28 29 3 6 3 6 14 20 21 14 20 21 8 13 8 13 2 11 2 11 10 18 10 18 3 4 3 4 13 19 13 19 5 13 5 13 1 11 1 11 1 10 1 10 23 24 25 23 24 25 23 24 -179.2611 0.6979 179.3233 -60.2063 58.8703 -1.2079 179.3583 -178.3647 2.2015 -92.6579 28.1434 144.9606 84.428 -154.7707 -37.9535 -179.99 -0.0158 -0.0637 179.9105 179.8884 -0.0716 -0.1177 179.9223 0.0891 -179.8999 -179.9055 0.1055 178.959 -1.5956 -1.0469 178.3985 -179.9575 0.0992 0.0006 -179.9427 179.9437 -0.0321 -0.0678 179.9564 0.0409 179.98 -179.9835 -0.0443 -180.0009 0.0599 -0.0554 180.0053 -59.5569 60.8029 -179.7399 -179.1227 -58.7628 60.6943 61.6323 -178.0079 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 239.59359999999987 AuxInfo=1/0/N:17,14,16,12,15,8,11,6,13,10,7,9,1,5,4,3,2/CRV:1.2,3.2,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1/rA:30ClOO1NNC3C3C3C3C3C3CC3CCC2C2HHHHHHHHHHHHH/rB:;;;;;s2s6;s6;s3s4s6;s5s8;s7;s4;s1s10s11;s12;s2;s15;s16;s8;s11;s12;s12;s4;s14;s14;s14;s5;s5;s15;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.068724 0.000000 6.710311 4.154193 0.000000 6.815755 2.715780 2.281236 0.000000 3.029168 5.597153 5.094095 6.080367 0.000000 4.526876 2.431804 2.386244 2.462754 3.724732 0.000000 3.980100 1.394376 3.647605 2.977333 4.209022 1.406542 0.000000 4.017869 3.691549 2.817760 3.671403 2.442325 1.395796 2.411292 0.000000 6.030646 2.975358 1.225583 1.384390 4.906038 1.505785 2.580815 2.468142 0.000000 2.718044 4.195709 4.220081 4.877828 1.407303 2.448133 2.804675 1.414247 3.792317 0.000000 2.681433 2.391734 4.813127 4.362829 3.738893 2.450081 1.400060 2.811636 3.859390 2.449227 0.000000 8.282592 4.060975 2.806397 1.483938 7.333466 3.851265 4.457214 4.922274 2.497855 6.222306 5.846002 0.000000 1.720265 3.660243 5.023591 5.127701 2.465789 2.806679 2.402143 2.428167 4.310512 1.415614 1.391442 6.584345 0.000000 8.934614 4.819975 3.880564 2.481140 7.973752 4.716722 5.261500 5.694228 3.527610 6.933949 6.571131 1.526499 7.288042 0.000000 5.760437 1.473774 4.585113 3.313789 6.418608 3.279633 2.395095 4.515117 3.590324 5.025463 3.211808 4.428604 4.462099 5.461162 0.000000 7.014636 2.308480 5.392923 3.673797 7.745610 4.408587 3.583503 5.742224 4.398260 6.340622 4.436259 4.440427 5.758699 5.304002 1.441075 0.000000 8.110005 3.338528 6.245069 4.332900 8.881288 5.465080 4.685888 6.831474 5.283629 7.474786 5.539371 4.793662 6.885848 5.466386 2.645968 1.204896 0.000000 4.898276 4.574510 2.491939 3.937109 2.682505 2.148452 3.400796 1.096130 2.621510 2.181732 3.907678 4.950198 3.428879 5.691750 5.337744 6.504036 7.551227 0.000000 2.841548 2.611337 5.766752 5.030166 4.630012 3.433767 2.163090 3.902936 4.741268 3.443217 1.091468 6.488335 2.168721 7.166866 3.253727 4.317984 5.343947 4.998923 0.000000 8.594427 4.790381 2.352224 2.131215 7.290418 4.069246 4.942290 4.922126 2.571375 6.306229 6.311636 1.118578 6.874496 2.184376 5.078826 5.264689 5.700960 4.721501 7.069256 0.000000 8.814017 4.221135 3.561691 2.117891 8.108872 4.482988 4.869169 5.669752 3.220437 6.920542 6.259843 1.113277 7.142271 2.183637 4.257201 3.993816 4.160972 5.789920 6.779746 1.795482 0.000000 6.552625 2.036587 3.201292 1.025283 6.253570 2.640408 2.662294 3.960188 2.108979 4.965954 3.985259 2.155713 4.946650 2.786545 2.830709 3.033746 3.656645 4.449550 4.479097 3.042654 2.527536 0.000000 8.886217 4.569652 4.606193 2.768796 8.268661 4.953501 5.219659 6.038030 3.994656 7.153940 6.462105 2.190594 7.311928 1.095963 5.271154 4.923217 4.943010 6.209543 6.914289 3.112878 2.552592 2.657704 0.000000 8.648454 5.070697 3.747059 2.758427 7.459079 4.564973 5.263410 5.331054 3.479219 6.548160 6.487913 2.182328 7.031091 1.098154 5.924503 5.968570 6.262550 5.223600 7.171019 2.544909 3.105697 3.124301 1.766556 0.000000 10.009759 5.831572 4.584768 3.435695 8.942598 5.720984 6.311430 6.659881 4.431835 7.943126 7.641263 2.173537 8.350159 1.096394 6.343831 6.065386 6.087986 6.559151 8.234625 2.519058 2.529917 3.802098 1.768204 1.767026 0.000000 2.621113 6.152342 6.013353 6.931965 1.011182 4.511947 4.779552 3.322064 5.784409 2.076108 4.048158 8.234243 2.667852 8.902269 6.898403 8.258111 9.412539 3.650335 4.780223 8.223161 8.961867 7.035354 9.147857 8.415088 9.889978 0.000000 3.995280 6.132299 4.892424 6.228582 1.010874 4.002923 4.752516 2.616427 4.952345 2.064528 4.504599 7.356580 3.330334 8.030980 6.886098 8.212991 9.347371 2.440103 5.464783 7.160585 8.167826 6.557232 8.452152 7.478691 8.931737 1.681735 0.000000 6.043787 2.110411 3.884822 3.029844 6.259189 3.037698 2.602618 4.221994 3.097689 4.917410 3.586689 4.042553 4.625532 5.298752 1.110543 2.128209 3.236866 4.891451 3.889911 4.486684 3.863118 2.902273 5.327168 5.768697 6.115385 6.798310 6.577373 0.000000 5.293649 2.095704 5.369883 4.330858 6.395713 3.790337 2.695939 4.829254 4.410188 5.047607 3.021338 5.512668 4.253777 6.536960 1.109483 2.129630 3.238729 5.748612 2.799470 6.116892 5.358032 3.839393 6.320907 6.945367 7.441206 6.720608 6.949436 1.824204 0.000000 9.073706 4.298387 7.061739 5.065582 9.871421 6.416470 5.667796 7.796180 6.134207 8.466073 6.516777 5.304790 7.873506 5.810792 3.680298 2.239224 1.034342 8.486270 6.276794 6.242510 4.564382 4.393632 5.194638 6.685853 6.299689 10.414385 10.336014 4.230369 4.231578 0.000000 0.6148922 0.2514632 0.1903217 -9.99363 -9.98632 -9.96474 -9.96410 -9.96337 -9.92533 -9.92502 -9.92194 -9.92022 -9.91512 -9.91185 -9.88306 -9.20013 -7.02521 -7.01196 -7.01166 -0.98430 -0.96080 -0.86754 -0.82944 -0.82023 -0.77893 -0.73108 -0.69794 -0.68215 -0.66996 -0.64592 -0.58897 -0.56711 -0.55142 -0.52448 -0.50505 -0.50100 -0.49054 -0.47660 -0.45132 -0.44460 -0.44122 -0.41957 -0.41130 -0.39979 -0.39651 -0.38827 -0.37333 -0.36383 -0.35840 -0.33864 -0.33634 -0.33342 -0.32052 -0.30471 -0.29964 -0.28707 -0.27352 -0.26599 -0.26269 -0.23900 -0.22982 -0.20559 -0.20175 -0.18520 -0.06432 -0.04270 -0.02358 0.00084 0.01586 0.02171 0.06219 0.08433 0.08898 0.09529 0.09997 0.10678 0.11054 0.11152 0.11840 0.12563 0.14711 0.14923 0.15521 0.16449 0.17160 0.17440 0.17779 0.18929 0.19515 0.20225 0.20475 0.21852 0.22289 0.23492 0.24235 0.25132 0.26125 0.26268 0.27576 0.27692 0.28406 0.28658 0.29466 0.30836 0.31195 0.32988 0.33473 0.33828 0.34694 0.35336 0.36388 0.37643 0.37962 0.38521 0.39466 0.39733 0.40713 0.41965 0.43227 0.43718 0.44020 0.45743 0.46125 0.47731 0.49164 0.49302 0.50420 0.53209 0.53885 0.54539 0.55610 0.56152 0.57985 0.62873 0.63956 0.64769 0.65432 0.66703 0.68835 0.69810 0.70825 0.72427 0.75424 0.76643 0.78670 0.80267 0.83284 0.85710 0.86874 0.87551 0.89978 0.90670 0.92963 0.93585 0.94349 0.96351 0.97537 0.98725 1.00006 1.01968 1.03363 1.03496 1.05957 1.06507 1.07131 1.08709 1.10475 1.12230 1.13859 1.14522 1.16609 1.20480 1.25824 1.27771 1.31516 1.36918 1.39732 1.43635 1.45492 1.70327 1.76572 5.86436 5.89618 5.90989 8.86357 22.26349 22.36243 22.51174 22.52817 22.58340 22.59893 22.60794 22.63722 22.68491 22.70669 22.75745 22.79782 31.48763 31.51115 41.55876 41.57732 217.78165 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -100.71886 -18.79277 -18.72310 -14.01538 -14.00793 -9.99363 -9.98632 -9.96474 -9.96410 -9.96337 -9.92533 -9.92502 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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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 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 29 H 1S 2S 30 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 1 Cl 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 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|29 H 1S|2S|30 H 1S|2S 0.74381 1.22405 0.97432 1.00986 1.08596 0.92660 1.78832 1.79995 1.80083 0.22786 0.22740 0.22741 0.74673 0.88964 0.89984 0.62614 0.88953 0.91559 1.13231 0.85938 0.93870 0.92526 1.11433 1.12203 1.20587 0.30043 0.30711 0.41046 1.13241 0.85929 0.96651 0.84236 1.29301 1.06322 1.06176 0.44927 0.34735 0.24177 1.15919 0.83112 0.82459 0.72699 0.96469 1.12047 1.01912 0.12458 0.41161 0.21224 1.15915 0.83121 0.82504 0.78078 0.96109 1.09574 1.07156 0.17973 0.37943 0.35255 1.17430 0.81380 0.75167 0.45496 0.91835 0.85667 0.85749 -0.05816 0.03602 0.01842 1.17432 0.81387 0.76163 0.31665 0.82267 0.89316 0.85991 -0.00771 0.05900 0.05509 1.17429 0.81400 0.74439 0.58103 0.90275 0.87340 0.86751 0.13693 0.22612 0.21703 1.17444 0.81393 0.78726 0.24317 0.88606 0.79044 0.85123 0.10122 0.16586 0.07732 1.17437 0.81398 0.76451 0.29712 0.87816 0.85056 0.85028 -0.07580 -0.10807 -0.00440 1.17431 0.81399 0.74901 0.51949 0.90654 0.87324 0.86546 0.02661 0.22804 0.21308 1.17431 0.81433 0.73055 0.62249 0.80384 0.88671 0.93939 0.08865 0.12209 0.15298 1.17428 0.81394 0.74055 0.66563 0.83066 0.89577 0.89485 0.03539 0.14427 0.16096 1.17423 0.81436 0.72824 0.66624 0.92797 0.89398 0.89992 0.22793 0.16820 0.17190 1.17437 0.81411 0.74771 0.66448 0.88139 0.81082 0.92882 0.10447 0.09651 0.15588 1.17451 0.81393 0.76171 0.22831 0.91933 0.81066 0.83961 -0.03678 0.16043 0.09725 1.17451 0.81402 0.74530 0.52692 0.95220 0.78698 0.84335 0.18301 0.23034 0.21862 0.50786 0.21771 0.50968 0.21808 0.50179 0.24671 0.51248 0.27436 0.48178 0.16681 0.51443 0.27334 0.51153 0.25272 0.51276 0.26841 0.49893 0.20266 0.50236 0.19720 0.50612 0.24648 0.50826 0.25402 0.51682 0.19076 -0.1053 -1.5752 0.3329 1.6134 -87.6903 -104.3121 -110.8077 2.4054 -13.9906 0.6076 13.2464 -3.3754 -9.8710 2.4054 -13.9906 0.6076 -118.4908 -47.1598 7.2574 -47.4836 -1.4402 -28.8170 -20.3450 -22.1568 5.2629 -13.0108 -4400.1002 -1654.5598 -807.7326 279.3200 -203.2810 170.2197 344.7319 35.1926 361.0034 -1060.2998 -816.7892 -405.9480 -5.5581 -1.7656 132.3906 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 0 239.59359999999987 AuxInfo=1/0/N:17,14,16,12,15,8,11,6,13,10,7,9,1,5,4,3,2/CRV:1.2,3.2,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1/rA:30ClOO1NNC3C3C3C3C3C3CC3CCC2C2HHHHHHHHHHHHH/rB:;;;;;s2s6;s6;s3s4s6;s5s8;s7;s4;s1s10s11;s12;s2;s15;s16;s8;s11;s12;s12;s4;s14;s14;s14;s5;s5;s15;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.268020 0.000000 6.813384 4.272189 0.000000 6.993648 2.684461 2.325085 0.000000 3.070050 5.680463 4.997434 6.166288 0.000000 4.650443 2.439214 2.428100 2.477323 3.760676 0.000000 4.110993 1.421200 3.763525 3.011792 4.259968 1.429024 0.000000 4.103577 3.722753 2.763398 3.716788 2.455384 1.410555 2.437640 0.000000 6.162918 2.999407 1.277349 1.377486 4.919219 1.519105 2.636160 2.470650 0.000000 2.804058 4.291312 4.180498 4.960331 1.389256 2.492722 2.870715 1.420434 3.820547 0.000000 2.789012 2.481720 4.887392 4.420452 3.754142 2.461719 1.412797 2.804948 3.902574 2.480913 0.000000 8.445354 4.020054 2.832590 1.471163 7.403820 3.857057 4.481804 4.956079 2.485676 6.286471 5.891367 0.000000 1.832364 3.750458 5.025341 5.188602 2.460040 2.818166 2.432417 2.406542 4.331021 1.419294 1.404174 6.629149 0.000000 9.152310 4.754681 3.567767 2.512751 8.096545 4.669046 5.257870 5.706993 3.368179 7.015849 6.629149 1.545477 7.363083 0.000000 5.389273 1.477893 5.748683 4.062670 6.526308 3.780667 2.477884 4.915471 4.477079 5.168298 2.858705 5.275331 4.262826 5.906910 0.000000 6.847564 2.388398 6.411506 4.355014 7.903939 4.824210 3.711101 6.100477 5.148542 6.526716 4.304486 5.254560 5.705646 5.770161 1.464461 0.000000 8.072052 3.476869 7.184312 4.966499 9.092981 5.862265 4.860934 7.193785 5.965176 7.709242 5.530963 5.581044 6.929834 5.975196 2.695261 1.231130 0.000000 4.994734 4.569138 2.306266 3.932061 2.723063 2.131583 3.409905 1.096586 2.560110 2.193180 3.900609 4.934737 3.418422 5.640554 5.866750 6.955520 7.984808 0.000000 2.870837 2.766510 5.889125 5.135469 4.609642 3.466137 2.197967 3.896237 4.823611 3.449218 1.092040 6.586232 2.150298 7.290317 2.537901 3.984989 5.204940 4.992263 0.000000 8.705269 4.744659 2.446104 2.086365 7.311703 4.070689 4.956436 4.937562 2.580840 6.330121 6.324632 1.103450 6.876605 2.178889 6.088829 6.199147 6.584536 4.696272 7.125964 0.000000 8.973330 4.215337 3.786310 2.099200 8.167640 4.530327 4.925375 5.723730 3.307564 6.992524 6.323149 1.106186 7.194898 2.191149 5.286196 5.018077 5.153901 5.797774 6.898241 1.791895 0.000000 6.707661 1.852114 3.225110 1.026685 6.351950 2.598235 2.598609 3.987585 2.068328 5.040968 3.983794 2.179678 4.981360 3.046197 3.114094 3.328348 3.974387 4.448765 4.524117 2.994799 2.426544 0.000000 9.111775 4.472847 4.289089 2.796394 8.398986 4.877294 5.185312 6.033735 3.811562 7.234206 6.510398 2.202698 7.387544 1.105270 5.425651 5.127344 5.227725 6.142867 7.036390 3.106244 2.561011 2.963863 0.000000 8.865182 4.987033 3.167633 2.786652 7.582219 4.464289 5.228403 5.304663 3.205244 6.609651 6.527609 2.186068 7.093640 1.103485 6.224076 6.299205 6.651424 5.123829 7.276460 2.510110 3.103470 3.449306 1.792486 0.000000 10.229455 5.776623 4.328813 3.460329 9.067174 5.692538 6.321230 6.684741 4.312792 8.029221 7.705692 2.190334 8.428736 1.105922 6.887195 6.619906 6.678814 6.522112 8.364191 2.526698 2.526431 4.011263 1.791731 1.790722 0.000000 2.613882 6.263749 5.993961 7.037924 1.016435 4.582870 4.854137 3.372526 5.841586 2.094876 4.078835 8.325412 2.680125 9.014406 6.932110 8.360766 9.576411 3.734713 4.755827 8.278514 9.055647 7.133824 9.256296 8.511777 10.008139 0.000000 4.080588 6.246525 4.801957 6.318257 1.014983 4.078080 4.851406 2.671832 4.986134 2.094141 4.571356 7.424203 3.374410 8.088009 7.234899 8.555942 9.711465 2.510301 5.501549 7.195835 8.250577 6.657893 8.506429 7.498730 8.993254 1.753322 0.000000 5.061470 2.122952 6.199001 4.672661 6.465027 4.107002 2.763199 5.092728 4.958064 5.163351 2.801155 5.922642 4.136596 6.742462 1.109465 2.122495 3.245621 6.088574 2.290734 6.631863 5.869898 3.783504 6.357396 7.074858 7.704432 6.778474 7.232137 0.000000 5.050786 2.122683 6.178850 4.679416 6.446765 4.092947 2.753237 5.075243 4.945995 5.146156 2.791609 5.924658 4.123096 6.352286 1.109496 2.122480 3.245457 6.069742 2.289656 6.754746 6.065609 3.792337 5.793174 6.533540 7.375179 6.761226 7.212950 1.803676 0.000000 9.143109 4.487610 7.952913 5.666353 10.139223 6.820747 5.891563 8.179972 6.780312 8.752524 6.603409 6.057734 8.000567 6.345314 3.770399 2.306356 1.075227 8.924721 6.274177 7.079118 5.498059 4.731106 5.540500 7.119062 6.909696 10.640751 10.733814 4.275730 4.275502 0.000000 0.5147459 0.2603658 0.1762480 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= 196 196 196 196 196 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 8778 NPrTT= 44351 LenC2= 7759 LenP2D= 24959. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 2.87D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 196 196 196 196 196 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1183.65224843754 -1183.09063287503 0.561615562512 -1183.71678271971 -0.626149844682 -1183.93748153286 -0.220698813153 -1183.95771324409 -0.020231711223 -1183.98634574609 -0.028632502001 -1183.98854872908 -0.002202982994 -1183.98888306265 -0.000334333570 -1183.98893163544 -0.000048572785 -1183.98893528881 -0.000003653376 -1183.98883840578 0.000096883034 -1183.98883712055 0.000001285229 -1183.98883872337 -0.000001602819 -1183.98883880264 -0.000000079272 -1183.98883886527 -0.000000062629 -1183.98883886824 -0.000000002975 -1183.98883886853 -0.000000000287 -1183.98883886854 -0.000000000011 -1183.98883886857 -0.000000000025 -1183.98883887 19 1.180027524804e+03 -5.317070536100e+03 1.685662107165e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077871. IVT= 145906 IEndB= 145906 NGot= 939524096 MDV= 720753686 LenX= 720753686 LenY= 720711629 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.14270769e-02 -6.19726583e-01 1.30967965e-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 17 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.044748966 -0.017256206 0.013710196 -0.007031599 0.002380093 0.012182577 0.001790490 0.030642941 -0.060967941 -0.010965651 0.007204151 -0.001731975 -0.006112923 -0.009829409 -0.002854041 -0.005795233 0.002819531 -0.001513226 0.008442094 0.002976329 0.004440704 0.007864302 0.001627163 -0.004333964 -0.005239924 -0.027097110 0.052554376 0.006646023 0.012639578 -0.004184184 -0.004031282 -0.000738781 -0.000888854 0.001352218 -0.006506790 -0.008343149 -0.027382463 0.012278550 -0.011308839 -0.001203501 0.005884148 0.002021768 0.007417920 0.000625442 -0.002829217 0.027542996 -0.003653264 -0.022083932 -0.017307991 -0.002828950 0.009132873 -0.000701478 -0.000492357 0.000347119 0.000032130 -0.000578011 0.001330809 0.003459015 -0.005472025 0.009317881 0.001281824 0.002665362 0.000373712 0.004941452 -0.002522849 -0.002296129 -0.000887786 -0.003499901 0.005859288 0.003979241 0.001954936 -0.001406203 -0.005881303 0.001794558 -0.001851467 0.009007044 -0.004165034 0.006582785 -0.002908099 0.008992338 -0.005462703 -0.000738251 -0.003543934 0.000821021 -0.003187744 -0.001948212 -0.003391873 -0.029130487 -0.004352287 0.016772589 0.060967941 0.013453758 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1184.01216494946 -1184.01220535156 -0.000040402099 -1184.01220540619 -0.000000054635 -1184.01220542162 -0.000000015422 -1184.01220551463 -0.000000093016 -1184.01220552252 -0.000000007883 -1184.01220552273 -0.000000000218 -1184.01220552279 -0.000000000053 -1184.01220552277 0.000000000013 -1184.01220552 9 1.179132636062e+03 -5.263463664992e+03 1.659423339720e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077871. IVT= 145906 IEndB= 145906 NGot= 939524096 MDV= 720753686 LenX= 720753686 LenY= 720711629 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= 20910 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.714076 -18.817347 -18.715250 -14.013563 -14.006806 -10.003374 -9.990214 -9.979578 -9.969875 -9.966045 -9.940218 -9.932242 -9.927620 -9.926091 -9.922338 -9.909695 -9.879149 -9.193013 -7.018483 -7.005162 -7.004924 -0.989075 -0.928203 -0.856677 -0.826419 -0.798195 -0.770958 -0.735067 -0.695062 -0.681469 -0.668773 -0.651762 -0.586473 -0.568015 -0.553851 -0.523060 -0.507369 -0.504840 -0.489935 -0.482495 -0.452345 -0.451316 -0.439121 -0.425551 -0.405625 -0.395974 -0.383619 -0.381868 -0.370471 -0.359598 -0.348007 -0.337126 -0.334393 -0.324837 -0.315282 -0.304238 -0.294939 -0.292486 -0.282794 -0.272460 -0.263914 -0.251642 -0.226597 -0.200934 -0.192716 -0.175611 -0.067811 -0.044728 -0.029131 -0.025994 -0.012466 0.025468 0.057361 0.064562 0.080864 0.082185 0.098972 0.106732 0.113053 0.115694 0.117676 0.123649 0.146882 0.155783 0.162042 0.164511 0.167416 0.175856 0.179716 0.180771 0.185439 0.200790 0.208165 0.214535 0.229471 0.235925 0.239408 0.251119 0.259452 0.261962 0.266460 0.270791 0.280948 0.289886 0.290683 0.307799 0.315543 0.316577 0.325653 0.330573 0.341218 0.353257 0.363364 0.365012 0.365888 0.379802 0.387171 0.398537 0.405933 0.406893 0.418322 0.430802 0.435485 0.443427 0.450140 0.455882 0.470773 0.485630 0.489339 0.517923 0.539923 0.542312 0.557442 0.564950 0.572519 0.606595 0.612980 0.632597 0.636476 0.672419 0.684277 0.690047 0.712139 0.731029 0.768315 0.798743 0.804137 0.814138 0.816960 0.826427 0.862490 0.867808 0.884492 0.893008 0.894427 0.919247 0.929887 0.947846 0.970025 1.000055 1.024256 1.039769 1.051308 1.058165 1.083251 1.084404 1.105450 1.112702 1.128467 1.146025 1.170278 1.176834 1.213984 1.262721 1.271151 1.299971 1.329499 1.337838 1.392930 1.450484 1.477030 1.724924 1.793023 5.867186 5.904857 5.915167 8.824212 22.255436 22.364452 22.502927 22.532185 22.574738 22.597443 22.608894 22.633464 22.684168 22.702852 22.735586 22.787763 31.489656 31.524657 41.538654 41.584639 217.727298 137.016904 29.116273 29.117942 22.046926 22.044836 15.959052 15.957135 15.955999 15.955346 15.956067 15.951021 15.956151 15.953493 15.953412 15.959474 15.953266 15.957396 21.398247 20.479659 20.496941 20.497865 2.511951 2.429187 1.845746 2.116795 2.177114 2.109510 1.790480 1.810125 1.774294 1.656021 1.816242 1.613866 1.629139 1.633485 1.517582 1.470860 1.372543 1.416858 1.634419 1.105074 1.464061 1.570202 1.484182 1.647943 1.441831 1.190937 1.264600 1.380810 1.411000 1.818059 2.157102 1.450510 1.368795 1.455314 1.744875 1.861844 1.497701 2.381606 1.243299 1.238929 1.733523 1.538256 2.034689 2.343695 1.727856 1.674643 1.700175 1.748784 2.667504 1.339696 2.050115 1.641247 1.560706 1.502209 1.297262 1.170921 1.402974 1.326445 1.917121 1.598110 1.451482 1.538483 1.824210 1.160193 1.889413 1.643596 1.047098 1.112914 1.181564 1.399315 1.251165 1.422976 1.729483 1.616938 1.045320 1.798849 1.819311 1.184498 1.452594 1.463172 1.367649 1.437189 1.285978 1.581322 1.665768 1.340194 1.439550 1.656068 1.460486 1.700115 1.725043 2.145303 1.584711 2.042254 2.175902 1.583597 2.387900 1.943720 1.896393 2.416944 2.070763 2.306555 2.221271 1.933372 2.065677 2.786389 1.722541 1.790435 2.462802 1.765729 2.368224 2.388383 1.653651 2.326524 2.222601 2.981807 2.336189 2.850573 2.438731 2.588586 3.140233 2.484999 2.710475 2.387218 2.687603 2.500729 3.349423 2.783355 2.759319 2.745743 2.758265 2.911528 2.981795 3.001344 3.096637 2.965503 2.891470 2.894556 2.979515 2.765646 2.913759 2.563968 2.964476 2.620262 2.684892 2.676811 2.765159 3.030760 3.334225 2.863848 2.828269 3.124730 3.123721 3.039216 3.084410 3.162430 3.260440 3.327338 3.475226 3.587358 5.131527 5.379392 16.518264 16.580153 16.514934 34.868347 57.409217 57.378167 57.409077 57.408506 57.380021 57.404935 57.398138 57.381125 57.396318 57.398640 57.435487 57.386443 80.071129 80.073377 105.841864 105.843934 561.951877 1.179132636062D+03 PT5922.600S 2017-11-13T09:23:42.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 Cl O O N N C C C C C C C C C C C C H H H H H H H H H H H H H -0.003853 -0.315893 -0.256950 -0.394592 -0.636276 0.176474 0.251420 -0.537424 0.109077 0.559287 -0.369779 -0.335353 -0.356322 -0.672961 -0.378564 0.231039 -0.475269 0.274427 0.272239 0.251498 0.213156 0.351415 0.212227 0.235747 0.218835 0.298413 0.300440 0.247407 0.237715 0.292419 0.00000 -10.00337 -9.99021 -9.97958 -9.96987 -9.96605 -9.94022 -9.93224 -9.92762 -9.92609 -9.92234 -9.90969 -9.87915 -9.19301 -7.01848 -7.00516 -7.00492 -0.98907 -0.92820 -0.85668 -0.82642 -0.79819 -0.77096 -0.73507 -0.69506 -0.68147 -0.66877 -0.65176 -0.58647 -0.56802 -0.55385 -0.52306 -0.50737 -0.50484 -0.48994 -0.48249 -0.45235 -0.45132 -0.43912 -0.42555 -0.40563 -0.39597 -0.38362 -0.38187 -0.37047 -0.35960 -0.34801 -0.33713 -0.33439 -0.32484 -0.31528 -0.30424 -0.29494 -0.29249 -0.28279 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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 29 H 1S 2S 30 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 1 Cl 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 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|29 H 1S|2S|30 H 1S|2S 0.74383 1.22403 0.97462 1.01024 1.08532 0.93395 1.78862 1.79692 1.80202 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0.86026 0.88862 0.08985 0.05875 0.22026 1.17427 0.81438 0.72814 0.67106 0.92239 0.89957 0.88061 0.22413 0.18429 0.15507 1.17435 0.81421 0.74581 0.64736 0.91585 0.77923 0.92248 0.12220 0.07958 0.14409 1.17452 0.81389 0.75912 0.26359 0.92500 0.81393 0.80608 -0.05845 0.16638 0.15821 1.17456 0.81405 0.74650 0.56038 0.95521 0.77720 0.80800 0.15357 0.22613 0.23046 0.50370 0.21262 0.51317 0.22488 0.50910 0.24160 0.51541 0.27768 0.47808 0.15227 0.51061 0.28283 0.50911 0.24590 0.50954 0.27963 0.48895 0.19298 0.49346 0.18795 0.50687 0.25048 0.50679 0.25044 0.49690 0.22049 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 Cl O O N N C C C C C C C C C C C C H H H H H H H H H H H H H -0.068930 -0.335446 -0.305959 -0.394343 -0.697302 0.129022 0.298823 -0.559974 0.162541 0.666301 -0.316682 -0.348908 -0.400364 -0.653896 -0.345141 0.177738 -0.446061 0.283677 0.261952 0.249305 0.206911 0.369650 0.206564 0.244990 0.210834 0.318070 0.318594 0.242649 0.242773 0.282610 0.00000 -1.41573287e-01 -1.14167730e+00 6.61186953e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3598 -2.9019 1.6806 3.3726 -85.0455 -108.9019 -108.7160 9.6682 -8.6003 -2.0030 15.8423 -8.0141 -7.8282 9.6682 -8.6003 -2.0030 -109.0159 -71.3635 32.6234 -34.9315 20.7120 -11.7221 -32.3072 -21.0549 29.2486 -7.1552 -4101.1713 -2338.0823 -737.1801 565.6746 23.4061 347.4726 463.6194 270.8078 440.9509 -1033.3024 -852.4404 -506.2798 -6.6747 31.5320 151.0879 0 -1184.0122055 5.221E-9 2.609E-5 11.7783432,-5.9582907,-5.8200525,7.188035,-6.394083,-1.4891819 C01 [X(C12H13Cl1N2O2)] -0.1415733 -1.1416773 0.661187 @ 0.000049724 -0.000038014 0.000010029 0.000064887 -0.000030595 0.000007494 0.000005979 0.000014533 -0.000001108 0.000004602 -0.000045235 -0.000009092 -0.000002883 0.000011206 0.000004952 0.000036032 0.000033298 -0.000030070 -0.000058851 -0.000072051 0.000058345 -0.000044372 0.000006951 0.000006122 0.000004564 -0.000009653 0.000002367 0.000029039 -0.000053051 0.000009653 -0.000054488 0.000016894 0.000013306 -0.000026836 0.000021095 -0.000006489 -0.000044179 0.000081345 -0.000039196 -0.000007805 -0.000006068 0.000008220 0.000002914 0.000090652 -0.000052514 -0.000014340 -0.000014790 0.000002061 0.000002045 0.000003466 -0.000002692 0.000005832 0.000002673 0.000001436 0.000017281 -0.000009548 -0.000012599 0.000001352 0.000006716 0.000006484 0.000013019 0.000001424 0.000001414 0.000002728 0.000011224 0.000011881 -0.000002405 0.000001326 0.000004278 0.000007512 -0.000001345 -0.000003759 0.000002596 0.000003959 0.000007211 0.000005531 -0.000002562 -0.000000204 0.000001139 0.000003796 -0.000005912 -0.000003573 -0.000007579 0.000002644 0.000006311 -0.000016751 0.000004632 -0.000003354 -0.000003317 0.000001108 239.59359999999987 AuxInfo=1/0/N:17,14,16,12,15,8,11,6,13,10,7,9,1,5,4,3,2/CRV:1.2,3.2,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1/rA:30ClOO1NNC3C3C3C3C3C3CC3CCC2C2HHHHHHHHHHHHH/rB:;;;;;s2s6;s6;s3s4s6;s5s8;s7;s4;s1s10s11;s12;s2;s15;s16;s8;s11;s12;s12;s4;s14;s14;s14;s5;s5;s15;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000207698 EM64L-G09RevD.01 13-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C12H13ClN2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 239.59359999999987 0 1 AuxInfo=1/0/N:17,14,16,12,15,8,11,6,13,10,7,9,1,5,4,3,2/CRV:1.2,3.2,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1/rA:30ClOO1NNC3C3C3C3C3C3CC3CCC2C2HHHHHHHHHHHHH/rB:;;;;;s2s6;s6;s3s4s6;s5s8;s7;s4;s1s10s11;s12;s2;s15;s16;s8;s11;s12;s12;s4;s14;s14;s14;s5;s5;s15;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6841.inp" -scrdir="/scratch/" chk=000207698-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 000207698 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 35 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000178 0.000043 0.123451 0.031471 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.532839e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1240.8954642250 204 472 204 66 66 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 30 30 30 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 0 239.59359999999987 AuxInfo=1/0/N:17,14,16,12,15,8,11,6,13,10,7,9,1,5,4,3,2/CRV:1.2,3.2,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1/rA:30ClOO1NNC3C3C3C3C3C3CC3CCC2C2HHHHHHHHHHHHH/rB:;;;;;s2s6;s6;s3s4s6;s5s8;s7;s4;s1s10s11;s12;s2;s15;s16;s8;s11;s12;s12;s4;s14;s14;s14;s5;s5;s15;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.268019 0.000000 6.813384 4.272190 0.000000 6.993648 2.684461 2.325084 0.000000 3.070049 5.680463 4.997435 6.166288 0.000000 4.650443 2.439214 2.428101 2.477322 3.760677 0.000000 4.110993 1.421200 3.763525 3.011792 4.259968 1.429024 0.000000 4.103577 3.722753 2.763398 3.716787 2.455384 1.410555 2.437640 0.000000 6.162918 2.999407 1.277349 1.377486 4.919220 1.519105 2.636161 2.470650 0.000000 2.804058 4.291312 4.180498 4.960331 1.389255 2.492722 2.870715 1.420435 3.820547 0.000000 2.789012 2.481720 4.887393 4.420452 3.754143 2.461720 1.412797 2.804949 3.902574 2.480914 0.000000 8.445354 4.020054 2.832590 1.471164 7.403821 3.857057 4.481805 4.956079 2.485677 6.286471 5.891367 0.000000 1.832363 3.750458 5.025342 5.188602 2.460040 2.818166 2.432417 2.406542 4.331021 1.419295 1.404175 6.629150 0.000000 9.152311 4.754681 3.567768 2.512752 8.096546 4.669046 5.257870 5.706993 3.368180 7.015850 6.629150 1.545477 7.363083 0.000000 5.389273 1.477893 5.748684 4.062670 6.526308 3.780666 2.477884 4.915471 4.477079 5.168298 2.858704 5.275331 4.262826 5.906909 0.000000 6.847565 2.388398 6.411506 4.355014 7.903939 4.824210 3.711101 6.100478 5.148543 6.526716 4.304486 5.254560 5.705646 5.770161 1.464462 0.000000 8.072052 3.476868 7.184311 4.966499 9.092981 5.862264 4.860934 7.193785 5.965175 7.709242 5.530963 5.581043 6.929833 5.975195 2.695260 1.231129 0.000000 4.994734 4.569138 2.306265 3.932060 2.723063 2.131583 3.409906 1.096586 2.560109 2.193180 3.900610 4.934737 3.418423 5.640554 5.866750 6.955520 7.984807 0.000000 2.870838 2.766509 5.889126 5.135469 4.609643 3.466137 2.197966 3.896237 4.823611 3.449218 1.092039 6.586232 2.150297 7.290316 2.537901 3.984989 5.204940 4.992263 0.000000 8.705269 4.744659 2.446103 2.086364 7.311703 4.070688 4.956436 4.937562 2.580839 6.330121 6.324632 1.103449 6.876605 2.178889 6.088828 6.199146 6.584535 4.696271 7.125963 0.000000 8.973330 4.215337 3.786310 2.099201 8.167641 4.530327 4.925376 5.723730 3.307565 6.992524 6.323150 1.106187 7.194898 2.191149 5.286196 5.018077 5.153900 5.797774 6.898241 1.791895 0.000000 6.707661 1.852114 3.225110 1.026685 6.351950 2.598234 2.598609 3.987585 2.068328 5.040969 3.983795 2.179678 4.981360 3.046197 3.114094 3.328348 3.974386 4.448764 4.524117 2.994799 2.426544 0.000000 9.111774 4.472848 4.289089 2.796394 8.398986 4.877293 5.185312 6.033735 3.811562 7.234206 6.510398 2.202698 7.387543 1.105270 5.425650 5.127344 5.227724 6.142867 7.036389 3.106244 2.561012 2.963863 0.000000 8.865182 4.987033 3.167634 2.786652 7.582219 4.464288 5.228403 5.304663 3.205244 6.609651 6.527609 2.186068 7.093640 1.103485 6.224076 6.299205 6.651423 5.123828 7.276459 2.510110 3.103471 3.449306 1.792486 0.000000 10.229455 5.776623 4.328812 3.460329 9.067174 5.692537 6.321230 6.684740 4.312792 8.029221 7.705692 2.190334 8.428736 1.105922 6.887195 6.619906 6.678813 6.522111 8.364190 2.526699 2.526432 4.011263 1.791731 1.790722 0.000000 2.613881 6.263749 5.993961 7.037924 1.016435 4.582871 4.854137 3.372526 5.841586 2.094876 4.078836 8.325412 2.680125 9.014407 6.932110 8.360766 9.576411 3.734714 4.755827 8.278514 9.055648 7.133824 9.256296 8.511777 10.008139 0.000000 4.080587 6.246525 4.801958 6.318256 1.014983 4.078080 4.851406 2.671832 4.986134 2.094140 4.571357 7.424204 3.374410 8.088009 7.234898 8.555942 9.711464 2.510301 5.501549 7.195835 8.250577 6.657893 8.506429 7.498730 8.993254 1.753323 0.000000 5.061471 2.122951 6.199001 4.672660 6.465027 4.107001 2.763198 5.092728 4.958063 5.163352 2.801154 5.922642 4.136596 6.742461 1.109464 2.122494 3.245621 6.088574 2.290734 6.631862 5.869898 3.783504 6.357395 7.074857 7.704431 6.778474 7.232137 0.000000 5.050786 2.122683 6.178851 4.679417 6.446765 4.092947 2.753237 5.075243 4.945995 5.146156 2.791608 5.924658 4.123095 6.352286 1.109497 2.122481 3.245457 6.069742 2.289655 6.754746 6.065610 3.792338 5.793174 6.533540 7.375179 6.761225 7.212950 1.803676 0.000000 9.143109 4.487610 7.952913 5.666354 10.139223 6.820747 5.891563 8.179972 6.780312 8.752525 6.603409 6.057734 8.000567 6.345314 3.770399 2.306356 1.075227 8.924721 6.274177 7.079117 5.498059 4.731106 5.540499 7.119062 6.909696 10.640751 10.733813 4.275730 4.275503 0.000000 C12H13ClN2O2 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 0 239.59359999999987 AuxInfo=1/0/N:17,14,16,12,15,8,11,6,13,10,7,9,1,5,4,3,2/CRV:1.2,3.2,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1/rA:30ClOO1NNC3C3C3C3C3C3CC3CCC2C2HHHHHHHHHHHHH/rB:;;;;;s2s6;s6;s3s4s6;s5s8;s7;s4;s1s10s11;s12;s2;s15;s16;s8;s11;s12;s12;s4;s14;s14;s14;s5;s5;s15;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5147459 0.2603658 0.1762480 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= 8778 NPrTT= 44351 LenC2= 7759 LenP2D= 24959. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 2.87D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 196 196 196 196 196 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1183.68420401810 -1182.93014010490 0.754063913205 -1183.67029876462 -0.740158659718 -1183.97456912504 -0.304270360429 -1183.96384107403 0.010728051013 -1184.00285905779 -0.039017983760 -1184.01152679607 -0.008667738282 -1184.01198574137 -0.000458945299 -1184.01202738897 -0.000041647594 -1184.01203916836 -0.000011779395 -1184.01204204897 -0.000002880605 -1184.01204411360 -0.000002064630 -1184.01215673036 -0.000112616760 -1184.01215654184 0.000000188513 -1184.01215698519 -0.000000443347 -1184.01215710900 -0.000000123810 -1184.01215718045 -0.000000071450 -1184.01215718320 -0.000000002753 -1184.01215718339 -0.000000000191 -1184.01215718348 -0.000000000085 -1184.01215718346 0.000000000022 -1184.01215718 21 1.179132744492e+03 -5.263463627033e+03 1.659423261132e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=223078207. IVT= 146242 IEndB= 146242 NGot= 939524096 MDV= 720753350 LenX= 720753350 LenY= 720711293 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= 20910 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523588 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=222940958. 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 9.79D-15 1.08D-09 XBig12= 4.89D+02 1.23D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 9.79D-15 1.08D-09 XBig12= 1.63D+02 2.76D+00. 90 vectors produced by pass 2 Test12= 9.79D-15 1.08D-09 XBig12= 1.05D+00 1.41D-01. 90 vectors produced by pass 3 Test12= 9.79D-15 1.08D-09 XBig12= 5.72D-04 3.14D-03. 68 vectors produced by pass 4 Test12= 9.79D-15 1.08D-09 XBig12= 1.06D-07 4.69D-05. 13 vectors produced by pass 5 Test12= 9.79D-15 1.08D-09 XBig12= 1.87D-11 4.48D-07. 2 vectors produced by pass 6 Test12= 9.79D-15 1.08D-09 XBig12= 3.50D-15 9.87D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 443 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 168.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 247.551 17.857 180.752 -3.855 2.042 78.217 435.614 44.866 356.936 -14.204 6.336 116.203 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1792.500S 2017-11-13T09:31:22.000+01:00 -100.71409 -18.81735 -18.71525 -14.01356 -14.00682 -10.00337 -9.99022 -9.97957 -9.96987 -9.96604 -9.94019 -9.93222 -9.92761 -9.92609 -9.92234 -9.90969 -9.87916 -9.19302 -7.01850 -7.00517 -7.00493 -0.98908 -0.92820 -0.85668 -0.82642 -0.79820 -0.77096 -0.73506 -0.69506 -0.68147 -0.66877 -0.65176 -0.58647 -0.56801 -0.55385 -0.52306 -0.50737 -0.50484 -0.48993 -0.48249 -0.45235 -0.45131 -0.43912 -0.42555 -0.40563 -0.39598 -0.38362 -0.38187 -0.37047 -0.35960 -0.34801 -0.33713 -0.33440 -0.32484 -0.31528 -0.30424 -0.29494 -0.29249 -0.28279 -0.27244 -0.26391 -0.25164 -0.22660 -0.20094 -0.19272 -0.17561 -0.06781 -0.04471 -0.02914 -0.02599 -0.01245 0.02547 0.05737 0.06457 0.08088 0.08219 0.09897 0.10673 0.11302 0.11569 0.11767 0.12365 0.14689 0.15579 0.16202 0.16452 0.16742 0.17585 0.17972 0.18077 0.18544 0.20076 0.20815 0.21453 0.22944 0.23596 0.23940 0.25113 0.25944 0.26197 0.26647 0.27082 0.28097 0.28986 0.29072 0.30780 0.31557 0.31655 0.32563 0.33057 0.34120 0.35324 0.36337 0.36501 0.36591 0.37983 0.38715 0.39855 0.40594 0.40692 0.41831 0.43083 0.43551 0.44344 0.45017 0.45597 0.47077 0.48562 0.48933 0.51793 0.53992 0.54231 0.55745 0.56493 0.57252 0.60660 0.61297 0.63263 0.63649 0.67242 0.68427 0.69007 0.71212 0.73103 0.76833 0.79870 0.80413 0.81415 0.81695 0.82643 0.86248 0.86782 0.88448 0.89298 0.89440 0.91925 0.92989 0.94784 0.97002 1.00005 1.02425 1.03979 1.05130 1.05816 1.08324 1.08440 1.10544 1.11270 1.12845 1.14602 1.17024 1.17682 1.21397 1.26276 1.27120 1.29997 1.32950 1.33785 1.39294 1.45046 1.47701 1.72492 1.79302 5.86719 5.90485 5.91515 8.82419 22.25544 22.36447 22.50293 22.53217 22.57475 22.59745 22.60890 22.63345 22.68417 22.70286 22.73561 22.78777 31.48965 31.52465 41.53865 41.58464 217.72729 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 Cl O O N N C C C C C C C C C C C C H H H H H H H H H H H H H -0.068958 -0.335512 -0.305954 -0.394179 -0.697269 0.129306 0.298929 -0.560048 0.162459 0.666256 -0.316868 -0.348969 -0.400459 -0.653985 -0.345189 0.177906 -0.446179 0.283728 0.262003 0.249319 0.206931 0.369597 0.206576 0.245015 0.210851 0.318064 0.318603 0.242658 0.242760 0.282607 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 Cl O O N N C C C C C C C C C C C C -0.068958 -0.335512 -0.305954 -0.024582 -0.060603 0.129306 0.298929 -0.276319 0.162459 0.666256 -0.054865 0.107281 -0.400459 0.008457 0.140230 0.177906 -0.163572 0.00000 -5.80630299e-02 1.32327911e+00 7.73032310e-02 2.47550878e+02 1.78573626e+01 1.80752482e+02 -3.85549015e+00 2.04234797e+00 7.82166952e+01 -6.9470 -0.0010 -0.0007 0.0002 0.6324 3.8733 14.6487 33.1915 45.1319 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.2574 33.1430 45.1291 69.4742 71.5319 92.3205 105.5858 138.2085 169.5480 180.4042 218.7395 227.1070 250.9570 263.0392 301.8408 322.3842 328.4416 350.5546 369.9054 394.9190 418.3186 423.0695 439.2432 459.6406 503.3859 555.1643 599.0332 603.5631 641.3249 680.9288 691.0466 701.5020 718.9774 741.2055 752.3311 794.7380 823.0252 830.3633 888.4888 931.1194 938.9484 959.9185 994.1038 998.1114 1043.6311 1051.9404 1084.1923 1127.4849 1152.5797 1182.8723 1203.8486 1253.1775 1258.8769 1296.4049 1308.9071 1351.1285 1355.4630 1381.7489 1388.5445 1418.5848 1455.8047 1467.4118 1467.9290 1482.7160 1491.2966 1530.3230 1569.3518 1586.0381 1621.9757 1649.5388 2159.5935 2953.8228 2983.1717 3005.7220 3008.1717 3067.8987 3083.3721 3100.6764 3134.3631 3179.2293 3425.6522 3450.2942 3562.3818 3708.0970 2.6460 5.2950 5.7280 6.6919 4.9991 3.1954 3.8483 3.3604 6.5620 4.0642 1.4476 5.2662 5.1857 5.6414 3.1794 5.2444 3.1809 5.2014 2.6679 1.6005 1.6795 4.5960 2.1180 2.7076 5.0941 8.1912 4.5450 7.4534 1.2295 5.6371 1.2655 4.2792 1.1688 1.8908 4.6907 3.7606 1.5971 2.5083 2.2992 1.4988 5.8725 4.1050 4.1203 1.5828 1.6971 2.4667 2.1895 3.5802 1.8400 2.4107 1.0518 2.6332 1.3400 1.1468 3.4665 1.4127 1.2917 1.2117 5.2158 6.4573 1.1129 1.1670 1.0519 1.0576 3.0052 1.8198 8.0059 5.4994 1.4156 3.6607 5.9953 1.0545 1.0353 1.0624 1.1054 1.1004 1.0988 1.1024 1.0908 1.0912 1.1615 1.0804 1.0451 1.1041 0.0003 0.0034 0.0069 0.0190 0.0151 0.0160 0.0253 0.0378 0.1111 0.0779 0.0408 0.1600 0.1924 0.2300 0.1707 0.3211 0.2022 0.3766 0.2151 0.1471 0.1732 0.4847 0.2408 0.3370 0.7605 1.4874 0.9609 1.5997 0.2979 1.5400 0.3561 1.2407 0.3560 0.6120 1.5643 1.3994 0.6374 1.0190 1.0694 0.7656 3.0504 2.2286 2.3991 0.9290 1.0890 1.6083 1.5164 2.6815 1.4401 1.9874 0.8981 2.4364 1.2512 1.1356 3.4991 1.5195 1.3983 1.3631 5.9250 7.6562 1.3896 1.4805 1.3354 1.3700 3.9378 2.5110 11.6172 8.1507 2.1942 5.8687 16.4741 5.4206 5.4286 5.6549 5.8935 6.1024 6.1550 6.2444 6.3139 6.4984 8.0310 7.5781 7.8141 8.9445 0.0675 0.0399 3.1848 3.8450 0.2909 4.4948 1.5360 4.4167 0.0768 4.3404 4.3463 0.5994 0.9812 3.7332 7.1436 3.1391 20.1079 4.4284 53.3634 97.7053 107.1256 28.4779 33.0298 5.9279 6.1286 0.0886 0.4477 5.6683 68.6632 5.4648 51.0882 6.7767 101.2441 17.1528 4.9077 91.0455 21.5111 3.1084 1.1040 29.3147 69.6723 23.8115 111.4571 1.6472 42.3101 15.8757 12.9897 37.2071 6.6737 177.9292 0.4764 113.3461 5.2385 24.3079 6.0523 12.4921 19.6742 18.7373 36.3174 27.7468 25.8509 75.1273 6.2422 9.9110 286.3607 209.2471 78.8194 220.3402 146.7233 99.6877 3.5126 31.0053 35.0826 47.6404 18.8517 5.6592 50.1756 31.5562 12.1916 4.7905 71.7552 144.9347 95.3497 34.1482 17 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