Gaussian 09 GINC-KIMIK2026 CBGUSER 000232131 EM64L-G09RevD.01 20-Dec-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 212.11799999999988 0 1 AuxInfo=1/0/N:16,14,12,11,10,9,8,7,13,15,5,6,2,3,4,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1,15.1/rA:28OOO1O1NNC3C3C3C3C3C3C3CC3CHHHHHHHHHHHH/rB:;;;;s5;s5;s7;s7;s8;s9;s10s11;s2s3s8;s1;s1s4s6;s14;s9;s10;s5;s11;s12;s6;s14;s14;s16;s16;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8435.inp" -scrdir="/scratch/" chk=000232131.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 000232131 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 14 14 14 16 16 16 14 15 13 28 13 15 6 7 19 15 22 8 9 10 13 11 17 12 18 12 20 21 16 23 24 25 26 27 1.4685 1.3766 1.3779 0.9976 1.2178 1.2071 1.4041 1.4242 1.0535 1.4282 1.0332 1.4206 1.4155 1.4108 1.4656 1.389 1.0876 1.3881 1.096 1.4048 1.0922 1.0879 1.5121 1.1043 1.1063 1.0969 1.0971 1.1025 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 13 6 6 7 5 5 15 5 5 8 7 7 10 7 7 11 8 8 12 9 9 12 10 10 11 2 2 3 1 1 1 16 16 23 1 1 4 14 14 14 25 25 26 1 2 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 14 14 14 15 15 15 16 16 16 16 16 16 15 28 7 19 19 15 22 22 8 9 9 10 13 13 11 17 17 12 18 18 12 20 20 11 21 21 3 8 8 16 23 24 23 24 24 4 6 6 25 26 27 26 27 27 117.057 111.6744 120.194 110.3177 115.9598 119.4492 112.6112 116.9427 119.307 121.2083 119.1877 119.3018 121.1624 119.5297 120.1418 120.5813 119.2764 120.9388 118.6029 120.4573 120.8531 119.6676 119.4793 119.5476 120.4299 120.0218 118.3837 112.5161 129.0973 110.1614 108.2907 100.0407 112.8954 113.5726 111.0237 125.5953 106.9712 127.2626 111.4393 111.8969 111.136 107.7296 107.2362 107.1651 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 15 14 14 28 28 7 7 19 19 6 6 19 19 5 5 22 22 5 5 9 9 5 5 8 8 7 7 13 13 7 7 10 10 7 7 17 17 8 8 18 18 9 9 20 20 1 1 1 23 23 23 24 24 24 1 1 1 1 1 2 2 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 14 14 14 14 14 14 14 14 15 15 13 13 6 6 6 6 7 7 7 7 15 15 15 15 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 11 11 11 11 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 16 23 24 4 6 3 8 15 22 15 22 8 9 8 9 1 4 1 4 10 13 10 13 11 17 11 17 12 18 12 18 2 3 2 3 12 20 12 20 11 21 11 21 10 21 10 21 25 26 27 25 26 27 25 26 27 -74.551 49.3569 165.6042 6.1814 -169.3425 0.0595 -179.3853 64.7209 -78.2954 -74.3482 142.6356 -163.3458 22.9646 -26.4505 159.8599 -158.8848 25.6887 -17.4177 167.1558 -171.7739 9.1255 2.0444 -177.0561 172.1266 -7.6255 -1.5704 178.6775 -1.1904 179.1724 177.9251 -1.7121 -178.5624 2.067 2.339 -177.0316 0.2106 -179.7767 179.966 -0.0213 -0.172 -179.8738 179.4584 -0.2433 0.6737 -179.6234 -179.3391 0.3639 -173.0495 -52.3567 67.4054 65.7538 -173.5533 -53.7913 -61.7749 58.918 178.68 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 138 168 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= 7260 NPrTT= 37500 LenC2= 6524 LenP2D= 21636. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 6.18D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00449 0.00603 0.00643 0.01019 0.01265 0.01311 0.01350 0.01584 0.01736 0.01768 0.01875 0.01984 0.02026 0.02044 0.02087 0.02126 0.02138 0.02178 0.04378 0.05063 0.05623 0.05785 0.05866 0.06184 0.06916 0.11673 0.13844 0.15186 0.15671 0.15926 0.15985 0.16000 0.16000 0.16014 0.16025 0.16097 0.16221 0.21611 0.21940 0.22150 0.22451 0.22614 0.23614 0.24589 0.24980 0.25033 0.25223 0.25375 0.28180 0.31145 0.33020 0.33216 0.33404 0.34034 0.34071 0.34141 0.34561 0.35062 0.35113 0.35867 0.36666 0.37266 0.39725 0.39945 0.40979 0.42310 0.42619 0.42876 0.44212 0.46286 0.46958 0.47799 0.48292 0.49834 0.52719 0.73193 0.88282 0.98652 RFO step: Lambda=-2.71657515D-07. 1 2 0.00083914 0.00000045 0.00000035 0.00000017 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 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 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 2.81972 2.65632 2.64661 1.87917 2.40368 2.36333 2.62416 2.63547 1.95169 2.63580 1.93246 2.72707 2.69406 2.69145 2.77215 2.65200 2.06635 2.64988 2.06640 2.68530 2.07129 2.06743 2.89320 2.08682 2.08210 2.09009 2.08613 2.08438 2.01318 1.88829 2.12229 2.09331 2.05419 2.12393 2.08180 2.07337 2.09397 2.11767 2.07139 2.08467 2.09628 2.10220 2.10265 2.07688 2.10362 2.11579 2.05762 2.10978 2.11421 2.07869 2.09028 2.07766 2.10326 2.10227 2.08929 1.99161 2.20228 1.93814 1.89325 1.80637 1.94184 1.95740 1.92153 2.19711 1.87442 2.21163 1.91469 1.93631 1.93193 1.88810 1.88727 1.90434 -1.47504 0.66404 2.70468 -0.03295 3.11592 0.00949 -3.13178 1.57161 -1.66824 -1.39078 1.65256 -3.07174 0.08901 -0.10550 3.05525 3.09183 -0.04241 0.04803 -3.08620 -3.12108 0.03010 0.00186 -3.13014 3.11981 -0.03023 -0.00286 3.13028 0.00149 -3.13799 3.13346 -0.00602 3.13954 -0.00170 0.00764 -3.13361 0.00056 3.13861 -3.13246 0.00560 -0.00380 -3.14140 3.13562 -0.00198 0.00279 3.14039 -3.13524 0.00236 -3.05622 -0.97114 1.14565 1.11627 -3.08183 -0.96505 -1.04462 1.04046 -3.12594 -0.00002 -0.00001 -0.00003 0.00000 -0.00004 0.00002 0.00010 -0.00004 0.00009 -0.00003 0.00002 0.00011 -0.00003 0.00003 0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00000 -0.00003 0.00000 0.00010 -0.00001 0.00000 0.00002 -0.00002 0.00004 -0.00005 0.00001 0.00012 -0.00012 0.00000 -0.00005 0.00017 -0.00012 0.00002 0.00001 -0.00003 0.00002 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00007 -0.00003 0.00009 0.00001 0.00000 -0.00003 -0.00001 0.00001 0.00002 0.00002 -0.00005 0.00002 0.00002 0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00002 -0.00002 -0.00003 -0.00005 -0.00006 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00003 0.00000 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00001 -0.00001 -0.00002 -0.00002 -0.00004 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00003 -0.00002 -0.00002 -0.00004 -0.00007 0.00009 0.00006 0.00002 0.00009 0.00002 0.00002 0.00000 0.00004 0.00004 0.00001 0.00000 0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00003 -0.00001 0.00000 -0.00001 -0.00001 0.00004 0.00017 0.00006 0.00008 0.00002 -0.00010 0.00009 0.00002 -0.00010 0.00002 -0.00005 0.00004 -0.00004 0.00005 0.00000 -0.00001 0.00003 -0.00002 0.00001 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00004 -0.00003 -0.00001 -0.00011 -0.00002 -0.00002 0.00002 0.00005 0.00007 0.00005 -0.00008 0.00002 0.00015 0.00001 0.00001 0.00001 -0.00008 -0.00010 -0.00041 -0.00047 -0.00041 0.00042 0.00072 0.00000 -0.00011 -0.00045 -0.00036 -0.00048 -0.00038 -0.00052 -0.00076 -0.00049 -0.00073 -0.00005 0.00025 -0.00015 0.00015 -0.00033 -0.00058 -0.00010 -0.00035 0.00029 0.00023 0.00006 0.00000 0.00007 -0.00003 0.00032 0.00023 -0.00041 -0.00052 -0.00066 -0.00078 0.00002 -0.00002 0.00008 0.00005 0.00001 -0.00001 0.00011 0.00009 -0.00005 -0.00003 -0.00002 0.00000 -0.00008 0.00004 -0.00008 0.00001 0.00013 0.00001 -0.00014 -0.00002 -0.00013 -0.00004 0.00001 0.00000 0.00000 -0.00002 0.00009 0.00011 -0.00007 0.00013 -0.00012 0.00002 0.00007 -0.00007 0.00001 -0.00002 -0.00002 0.00003 0.00003 -0.00002 -0.00004 0.00000 -0.00002 0.00003 -0.00002 0.00002 0.00001 -0.00007 -0.00004 0.00011 -0.00013 -0.00013 -0.00010 -0.00001 0.00004 -0.00029 0.00025 0.00016 -0.00017 0.00001 -0.00005 0.00018 -0.00013 0.00002 0.00006 -0.00007 0.00002 0.00001 -0.00003 0.00002 -0.00006 0.00004 -0.00002 0.00000 0.00001 -0.00011 0.00000 0.00011 0.00020 0.00001 -0.00033 0.00001 -0.00001 0.00010 0.00006 -0.00009 0.00003 -0.00007 0.00003 0.00004 -0.00007 0.00000 0.00007 0.00177 0.00192 0.00188 -0.00054 -0.00073 -0.00005 -0.00001 0.00036 0.00027 0.00197 0.00189 0.00032 0.00035 -0.00127 -0.00124 -0.00065 -0.00085 -0.00054 -0.00073 0.00047 0.00041 0.00044 0.00037 -0.00041 -0.00034 -0.00038 -0.00031 -0.00021 -0.00016 -0.00015 -0.00009 0.00023 0.00027 0.00017 0.00021 0.00010 0.00010 0.00002 0.00002 -0.00008 0.00010 -0.00013 0.00004 0.00013 -0.00004 0.00013 -0.00004 0.00027 0.00015 0.00029 0.00010 -0.00001 0.00013 -0.00003 -0.00014 0.00000 -0.00005 -0.00002 -0.00002 -0.00002 -0.00006 0.00002 0.00020 -0.00002 0.00015 -0.00003 0.00004 0.00009 -0.00007 0.00006 0.00001 -0.00001 0.00004 0.00004 -0.00003 -0.00003 0.00000 -0.00002 0.00000 -0.00004 0.00003 0.00001 -0.00008 0.00000 0.00028 -0.00006 -0.00005 -0.00008 -0.00011 0.00012 -0.00027 0.00015 0.00018 -0.00022 0.00005 -0.00009 0.00023 -0.00014 0.00000 0.00009 -0.00009 0.00003 0.00001 -0.00004 0.00002 -0.00005 0.00003 -0.00001 0.00001 0.00000 -0.00007 -0.00003 0.00010 0.00010 -0.00001 -0.00035 0.00003 0.00004 0.00017 0.00011 -0.00017 0.00006 0.00008 0.00004 0.00004 -0.00006 -0.00008 -0.00003 0.00135 0.00145 0.00147 -0.00012 -0.00001 -0.00005 -0.00012 -0.00010 -0.00009 0.00150 0.00151 -0.00020 -0.00041 -0.00176 -0.00197 -0.00070 -0.00059 -0.00069 -0.00058 0.00014 -0.00018 0.00033 0.00002 -0.00012 -0.00011 -0.00032 -0.00031 -0.00014 -0.00018 0.00018 0.00013 -0.00018 -0.00025 -0.00050 -0.00057 0.00012 0.00009 0.00010 0.00007 -0.00007 0.00009 -0.00002 0.00013 0.00008 -0.00007 0.00012 -0.00004 0.00019 0.00019 0.00021 0.00011 0.00011 0.00013 -0.00016 -0.00016 -0.00014 2.81967 2.65629 2.64660 1.87915 2.40362 2.36335 2.62436 2.63545 1.95184 2.63577 1.93250 2.72716 2.69400 2.69151 2.77216 2.65199 2.06639 2.64991 2.06637 2.68527 2.07129 2.06741 2.89320 2.08679 2.08213 2.09010 2.08605 2.08437 2.01346 1.88823 2.12223 2.09323 2.05408 2.12405 2.08153 2.07352 2.09415 2.11745 2.07143 2.08458 2.09650 2.10206 2.10266 2.07697 2.10353 2.11582 2.05763 2.10973 2.11423 2.07864 2.09031 2.07764 2.10327 2.10227 2.08922 1.99159 2.20238 1.93823 1.89324 1.80602 1.94187 1.95744 1.92170 2.19722 1.87425 2.21168 1.91477 1.93634 1.93197 1.88804 1.88719 1.90431 -1.47368 0.66549 2.70614 -0.03307 3.11591 0.00944 -3.13190 1.57151 -1.66833 -1.38928 1.65406 -3.07194 0.08861 -0.10726 3.05329 3.09113 -0.04300 0.04734 -3.08678 -3.12094 0.02992 0.00219 -3.13013 3.11969 -0.03033 -0.00318 3.12997 0.00135 -3.13818 3.13364 -0.00589 3.13936 -0.00195 0.00714 -3.13418 0.00067 3.13870 -3.13236 0.00567 -0.00387 -3.14131 3.13559 -0.00185 0.00288 3.14032 -3.13512 0.00232 -3.05603 -0.97095 1.14586 1.11638 -3.08172 -0.96491 -1.04478 1.04030 -3.12607 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000168 0.000036 0.003394 0.000839 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.240274e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 2 2 3 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 14 14 14 16 16 16 14 15 13 28 13 15 6 7 19 15 22 8 9 10 13 11 17 12 18 12 20 21 16 23 24 25 26 27 1.4921 1.4057 1.4005 0.9944 1.272 1.2506 1.3886 1.3946 1.0328 1.3948 1.0226 1.4431 1.4256 1.4243 1.467 1.4034 1.0935 1.4023 1.0935 1.421 1.0961 1.094 1.531 1.1043 1.1018 1.106 1.1039 1.103 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 14 13 6 6 7 5 5 15 5 5 8 7 7 10 7 7 11 8 8 12 9 9 12 10 10 11 2 2 3 1 1 1 16 16 23 1 1 4 14 14 14 25 25 26 1 2 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 14 14 14 15 15 15 16 16 16 16 16 16 15 28 7 19 19 15 22 22 8 9 9 10 13 13 11 17 17 12 18 18 12 20 20 11 21 21 3 8 8 16 23 24 23 24 24 4 6 6 25 26 27 26 27 27 115.347 108.1911 121.598 119.9378 117.6966 121.6921 119.2784 118.7952 119.9757 121.3336 118.6818 119.4427 120.1079 120.4471 120.4731 118.9965 120.5286 121.2256 117.8929 120.8813 121.1354 119.1002 119.7641 119.0409 120.5076 120.4511 119.7075 114.111 126.1814 111.047 108.475 103.4975 111.259 112.1509 110.0956 125.8852 107.3965 126.7168 109.7039 110.9422 110.6914 108.1802 108.1328 109.1104 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-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 = -0.0001|-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 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 15 14 14 28 28 7 7 19 19 6 6 19 19 5 5 22 22 5 5 9 9 5 5 8 8 7 7 13 13 7 7 10 10 7 7 17 17 8 8 18 18 9 9 20 20 1 1 1 23 23 23 24 24 1 1 1 1 1 2 2 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 14 14 14 14 14 14 14 15 15 13 13 6 6 6 6 7 7 7 7 15 15 15 15 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 11 11 11 11 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 23 24 4 6 3 8 15 22 15 22 8 9 8 9 1 4 1 4 10 13 10 13 11 17 11 17 12 18 12 18 2 3 2 3 12 20 12 20 11 21 11 21 10 21 10 21 25 26 27 25 26 27 25 26 -84.5133 38.0466 154.9666 -1.888 178.5293 0.5438 -179.4376 90.0464 -95.5833 -79.6857 94.6846 -175.9977 5.1001 -6.0447 175.0531 177.1486 -2.4296 2.7519 -176.8263 -178.8248 1.7248 0.1063 -179.3441 178.7521 -1.7319 -0.164 179.3521 0.0855 -179.7937 179.534 -0.3452 179.8824 -0.0977 0.4376 -179.5425 0.032 179.8293 -179.4766 0.3207 -0.218 -179.9889 179.6576 -0.1132 0.1601 179.9311 -179.636 0.135 -175.1084 -55.6421 65.6408 63.9577 -176.576 -55.2931 -59.8522 59.6141 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 212.11799999999988 AuxInfo=1/0/N:16,14,12,11,10,9,8,7,13,15,5,6,2,3,4,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1,15.1/rA:28OOO1O1NNC3C3C3C3C3C3C3CC3CHHHHHHHHHHHH/rB:;;;;s5;s5;s7;s7;s8;s9;s10s11;s2s3s8;s1;s1s4s6;s14;s9;s10;s5;s11;s12;s6;s14;s14;s16;s16;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.490628 0.000000 5.950819 2.230860 0.000000 2.299257 5.904843 4.426617 0.000000 3.547497 4.244995 2.740291 2.901748 0.000000 2.254488 5.607207 3.973868 2.363171 1.404144 0.000000 4.165249 3.692607 2.981235 3.376937 1.424208 2.451835 0.000000 5.489105 2.364946 2.425271 4.301183 2.455062 3.724701 1.420637 0.000000 4.006245 4.807926 4.387712 3.761079 2.474085 2.904206 1.415485 2.446042 0.000000 6.431665 2.689433 3.646331 5.323025 3.737203 4.891454 2.443444 1.410815 2.801749 0.000000 5.223281 4.950636 5.136484 4.883411 3.735360 4.291205 2.430499 2.806223 1.388970 2.413211 0.000000 6.329852 4.076666 4.846940 5.574537 4.237990 5.124632 2.820257 2.435321 2.429846 1.388077 1.404830 0.000000 6.166558 1.377853 1.217776 4.683531 2.883025 4.238652 2.514137 1.465573 3.798452 2.485255 4.271084 3.765941 0.000000 1.468475 8.513748 7.000853 2.769191 4.840411 3.625799 5.363948 6.598779 5.143064 7.470408 6.221640 7.316885 7.238198 0.000000 1.376622 6.190556 4.629826 1.207094 2.446102 1.428229 3.117962 4.325788 3.332137 5.379842 4.610718 5.504528 4.871612 2.427057 0.000000 2.444088 8.570423 7.382059 3.088754 5.340875 4.359510 5.483748 6.610307 5.028364 7.243117 5.839501 6.915870 7.409040 1.512114 3.071378 0.000000 3.246275 5.798147 5.095704 3.601071 2.725101 2.602560 2.180123 3.438183 1.087603 3.889151 2.142335 3.408688 4.688157 4.399888 2.917016 4.355570 0.000000 7.448732 2.289015 3.892778 6.170883 4.610007 5.847938 3.430116 2.161508 3.897703 1.096001 3.412627 2.161086 2.676421 8.455487 6.334622 8.204942 4.985136 0.000000 4.066615 3.872121 1.975322 2.959868 1.053468 2.026984 2.109905 2.644037 3.372541 4.044691 4.533157 4.810485 2.510886 5.223451 2.823331 5.791310 3.718515 4.743862 0.000000 5.519431 6.009329 6.215225 5.493782 4.618273 4.947877 3.419642 3.898397 2.150338 3.399807 1.092215 2.162555 5.363060 6.410926 5.150435 5.883098 2.461444 4.311850 5.487364 0.000000 7.283805 4.699596 5.781763 6.552760 5.324991 6.189300 3.908138 3.422526 3.411588 2.154078 2.164831 1.087927 4.638108 8.205021 6.518069 7.675939 4.298967 2.494665 5.883856 2.486666 0.000000 2.355707 6.240067 4.727571 3.224709 2.038269 1.033153 2.878734 4.231235 2.982137 5.271168 4.332125 5.320061 4.899412 3.823121 2.108178 4.601724 2.429090 6.277076 2.842521 4.839530 6.343012 0.000000 2.096130 8.522832 6.873727 2.644181 5.023821 3.876652 5.698218 6.828144 5.725766 7.807440 6.857549 7.828281 7.259918 1.104301 2.624402 2.192091 5.117872 8.726724 5.186381 7.172824 8.754921 4.275134 0.000000 1.986621 9.412421 7.846573 3.793362 5.527162 4.202088 6.114191 7.425328 5.792197 8.291670 6.870734 8.059819 8.104625 1.106250 3.241825 2.201864 4.918410 9.312907 5.979929 6.957865 8.933595 4.159244 1.822033 0.000000 3.404346 9.523742 8.345534 3.978050 6.403984 5.408805 6.549455 7.630528 6.084806 8.224752 6.819355 7.872175 8.394864 2.168485 4.085136 1.096940 5.418662 9.156818 6.798095 6.795318 8.577552 5.651334 2.590853 2.576736 0.000000 2.667324 8.662020 7.635389 3.644347 5.410301 4.470380 5.372279 6.543688 4.651225 7.030699 5.326831 6.510958 7.521960 2.174254 3.396205 1.097070 3.878303 8.034697 6.031134 5.196682 7.199589 4.520859 3.107359 2.566207 1.771943 0.000000 2.775705 7.784787 6.719711 2.522068 4.970745 4.224030 4.983982 5.954991 4.653340 6.552625 5.397147 6.317316 6.698768 2.168946 2.880097 1.102521 4.198518 7.448869 5.322952 5.558211 7.069911 4.670540 2.515696 3.114901 1.770748 1.770043 0.000000 8.048860 0.997629 2.329682 6.366028 4.793850 6.131117 4.472279 3.244584 5.683442 3.686395 5.919206 5.073724 1.977144 9.042213 6.713269 9.183641 6.628923 3.235661 4.233919 6.986876 5.682382 6.816215 8.945149 9.950462 10.112927 9.363968 8.384092 0.000000 0.9129958 0.2968457 0.2505229 -14.04808 -10.05011 -10.03717 -9.96550 -9.96107 -9.92642 -9.91896 -9.91443 -9.91318 -9.90515 -9.89016 -1.03608 -1.03497 -0.95456 -0.94612 -0.93048 -0.80777 -0.75978 -0.71306 -0.70255 -0.67261 -0.61446 -0.60172 -0.56804 -0.54871 -0.54112 -0.50277 -0.48918 -0.47041 -0.46545 -0.42738 -0.42507 -0.42105 -0.41479 -0.41280 -0.40053 -0.39645 -0.38982 -0.37070 -0.35201 -0.34889 -0.34466 -0.33037 -0.32534 -0.31798 -0.30628 -0.28599 -0.27549 -0.26090 -0.24754 -0.24296 -0.24185 -0.22926 -0.19540 -0.08360 -0.03571 -0.01620 0.00951 0.03989 0.04218 0.07170 0.08412 0.09826 0.10890 0.11096 0.11970 0.12197 0.12988 0.14232 0.14999 0.15617 0.17155 0.17444 0.17784 0.19415 0.19620 0.20236 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.80354 -18.80279 -18.76594 -18.75914 -14.05706 -14.04808 -10.05011 -10.03717 -9.96550 -9.96107 -9.92642 -9.91896 -9.91443 -9.91318 -9.90515 -9.89016 -1.03608 -1.03497 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-0.15273 -0.30700 -0.35284 0.38269 -0.11100 -0.15684 0.07251 0.05897 -0.04509 -0.12622 -0.33345 0.07066 -0.19692 -0.08221 -0.22384 -0.25970 -0.04714 -0.12162 -0.01116 -0.02477 -0.01607 -0.01584 -0.24916 0.11977 -0.52081 -0.24151 -0.03310 -0.17273 0.05480 -0.00793 0.01039 0.06004 -0.03832 -0.02062 0.08663 -0.05635 0.01339 0.08382 0.10234 0.05741 -0.15113 -0.20126 0.41775 0.02303 -0.75185 -0.34831 -1.51122 0.19021 0.33699 0.15726 0.02080 0.40135 0.28669 -0.65185 0.35262 -0.17138 -0.14541 -0.39150 -0.46305 -0.06530 0.51248 -0.05722 -0.05617 -0.80865 0.02574 -0.33958 -0.02670 0.19104 -0.16584 -0.08898 -0.07755 0.20658 0.12329 -0.05394 -0.07351 -0.18553 -0.05795 0.13646 -0.28053 -0.02635 0.00321 0.01310 0.05844 0.04427 -0.05102 0.00113 0.00102 -0.03937 -0.01780 -0.00051 0.00420 -0.00534 0.00044 0.00300 -0.00199 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13231 0.85939 0.94554 0.87381 0.99516 1.25179 1.20242 0.16731 0.45294 0.40348 1.13229 0.85946 0.94736 0.88129 1.09144 1.14107 1.23731 0.31359 0.36434 0.47846 1.13242 0.85926 0.96646 0.84969 1.21863 1.11983 1.08130 0.40405 0.24284 0.38958 1.13244 0.85923 0.97338 0.82696 1.25881 1.08433 1.07435 0.41733 0.37220 0.21377 1.15927 0.83098 0.82770 0.80112 0.87403 0.99616 1.18191 0.14654 0.16305 0.40616 1.15926 0.83107 0.83244 0.74459 0.86478 1.21483 0.98306 0.11330 0.45779 0.16723 1.17443 0.81383 0.76996 0.36493 0.88880 0.88511 0.78777 -0.05121 -0.04146 0.09794 1.17420 0.81395 0.74621 0.44594 0.89861 0.89522 0.86735 -0.04145 -0.05015 0.18520 1.17428 0.81411 0.74900 0.49916 0.92259 0.90209 0.82959 0.18093 0.01773 0.26350 1.17439 0.81398 0.75710 0.55323 0.92031 0.92419 0.76937 0.18835 -0.01706 0.21445 1.17442 0.81409 0.76008 0.51798 0.89624 0.94504 0.76687 0.02775 0.12405 0.19055 1.17433 0.81416 0.75089 0.51468 0.89656 0.93610 0.80639 0.06318 0.08574 0.21049 1.17453 0.81383 0.80634 0.18563 0.79421 0.93649 0.75610 0.09591 0.13938 0.15028 1.17444 0.81420 0.75419 0.59084 0.74973 0.95823 0.87391 0.09511 0.13524 0.11026 1.17447 0.81426 0.80463 0.14020 0.83265 0.79077 0.86973 0.07753 0.14275 0.07047 1.17419 0.81440 0.72752 0.67061 0.93868 0.89277 0.90625 0.23209 0.15264 0.17435 0.51734 0.23899 0.51038 0.20976 0.46594 0.17667 0.51754 0.25023 0.51826 0.24421 0.48830 0.19338 0.51235 0.25867 0.51482 0.26473 0.51036 0.26854 0.51102 0.26491 0.50652 0.22434 0.46830 0.14560 1.0339 2.4907 -0.5369 2.7497 -73.3602 -89.7409 -94.9664 4.9328 -4.7684 -1.3168 12.6623 -3.7184 -8.9439 4.9328 -4.7684 -1.3168 -5.2905 31.1777 12.1825 -35.6304 -18.1891 30.8245 -15.0328 0.8189 13.3964 7.5881 -3461.3783 -1134.0351 -386.3004 96.7386 39.5063 -25.6136 -32.0838 42.6059 -19.7071 -759.3901 -743.1160 -275.2041 -24.9764 -25.4830 17.5848 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 0 212.11799999999988 AuxInfo=1/0/N:16,14,12,11,10,9,8,7,13,15,5,6,2,3,4,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1,15.1/rA:28OOO1O1NNC3C3C3C3C3C3C3CC3CHHHHHHHHHHHH/rB:;;;;s5;s5;s7;s7;s8;s9;s10s11;s2s3s8;s1;s1s4s6;s14;s9;s10;s5;s11;s12;s6;s14;s14;s16;s16;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.761282 0.000000 5.956087 2.311937 0.000000 2.366607 6.269337 4.688502 0.000000 3.582781 4.269656 2.663534 2.877980 0.000000 2.256936 5.655832 3.932304 2.365443 1.388645 0.000000 4.475537 3.744128 2.950107 3.544040 1.394631 2.429561 0.000000 5.830966 2.406657 2.443965 4.586215 2.457368 3.741059 1.443102 0.000000 4.471475 4.873084 4.370887 3.863096 2.458714 2.865782 1.425636 2.467752 0.000000 6.881752 2.761290 3.704588 5.614876 3.749612 4.905285 2.476219 1.424253 2.827445 0.000000 5.776111 5.030994 5.154422 5.036175 3.735941 4.268620 2.455841 2.830512 1.403378 2.433128 0.000000 6.873848 4.163067 4.900947 5.817561 4.255556 5.129569 2.861138 2.462827 2.459869 1.402255 1.420999 0.000000 6.378760 1.400527 1.271974 5.008764 2.876662 4.261640 2.521582 1.466957 3.814029 2.509573 4.297421 3.801130 0.000000 1.492130 8.858905 7.082092 2.797931 4.860752 3.638309 5.670841 6.976714 5.575176 7.964933 6.774331 7.892600 7.513736 0.000000 1.405662 6.443590 4.714828 1.250621 2.430827 1.394806 3.310066 4.577377 3.546989 5.671220 4.874005 5.807715 5.082628 2.449112 0.000000 2.492254 9.350968 7.848608 3.355903 5.497860 4.360156 5.981648 7.293067 5.547627 8.056937 6.531268 7.740859 8.060160 1.531017 3.208997 0.000000 3.699966 5.854746 5.048459 3.571057 2.691394 2.525822 2.177032 3.457253 1.093467 3.920879 2.173510 3.451521 4.694019 4.777423 3.046443 4.670393 0.000000 7.879010 2.357406 3.967651 6.486807 4.617297 5.860693 3.455349 2.163654 3.920715 1.093492 3.434518 2.176251 2.695735 8.948560 6.623923 9.072266 5.014129 0.000000 4.135893 3.842093 1.850806 3.222516 1.032791 2.103918 2.085804 2.619717 3.373633 4.034811 4.539421 4.818172 2.465395 5.343560 2.963455 6.152210 3.713037 4.721191 0.000000 6.112582 6.097884 6.232003 5.593678 4.615855 4.912080 3.442825 3.926579 2.160334 3.426599 1.096080 2.183354 5.393477 7.003100 5.394148 6.542787 2.491946 4.344368 5.496403 0.000000 7.869937 4.794314 5.852108 6.803286 5.349576 6.198724 3.955154 3.454877 3.448787 2.172750 2.189049 1.094039 4.680918 8.836278 6.836230 8.567290 4.352794 2.518899 5.896631 2.519602 0.000000 2.350790 6.260676 4.522207 3.247426 2.088786 1.022612 3.045410 4.353806 3.311705 5.470230 4.678977 5.616403 4.880431 3.841669 2.089331 4.611150 2.819623 6.435471 2.739909 5.225349 6.660397 0.000000 2.119021 8.659308 6.849711 2.479052 4.933614 3.892972 5.799908 6.979661 5.898729 8.020168 7.098189 8.085909 7.359963 1.104300 2.566611 2.188501 5.255251 8.934616 5.245766 7.433337 9.044037 4.298378 0.000000 2.051307 9.690530 7.798241 3.791300 5.588754 4.285042 6.501956 7.835549 6.422154 8.870841 7.653848 8.806393 8.319758 1.101802 3.279538 2.197737 5.570121 9.862730 6.026395 7.855900 9.762049 4.265486 1.808189 0.000000 3.444661 10.292497 8.782863 4.164809 6.526529 5.406727 7.020607 8.293731 6.593156 9.038904 7.521072 8.711608 9.023666 2.170062 4.184382 1.106028 5.736432 10.033213 7.124346 7.486690 9.502631 5.666969 2.551932 2.537261 0.000000 2.727728 9.670344 8.226057 4.035252 5.707057 4.506751 6.102910 7.478758 5.481832 8.167084 6.405943 7.716466 8.366122 2.184234 3.613327 1.103933 4.486457 9.225172 6.473794 6.285126 8.503328 4.559440 3.106561 2.553502 1.789937 0.000000 2.802436 8.687011 7.373671 2.875829 5.116640 4.181045 5.410450 6.636144 4.930888 7.299633 5.806487 6.954942 7.462112 2.180366 3.021193 1.103004 4.163983 8.288554 5.794940 5.826864 7.741385 4.631112 2.510444 3.109593 1.788649 1.797936 0.000000 8.179449 0.994412 2.346811 6.671871 4.748044 6.111592 4.467063 3.248424 5.701684 3.750240 5.972639 5.152469 1.954456 9.257245 6.871335 9.870647 6.628860 3.324528 4.128531 7.050793 5.785340 6.703912 8.979994 10.047131 10.786793 10.249171 9.250329 0.000000 0.9604670 0.2667773 0.2238991 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= 178 179 179 179 179 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 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= 7260 NPrTT= 37500 LenC2= 6436 LenP2D= 21220. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 6.53D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 178 178 178 179 179 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -797.321362844503 -797.224196388606 0.097166455897 -797.568072542023 -0.343876153417 -797.577691503465 -0.009618961442 -797.666700275467 -0.089008772001 -797.676616003627 -0.009915728160 -797.677352506378 -0.000736502751 -797.677448185011 -0.000095678633 -797.677465734324 -0.000017549313 -797.677373057522 0.000092676801 -797.677373187677 -0.000000130154 -797.677373316426 -0.000000128749 -797.677373424578 -0.000000108151 -797.677373438737 -0.000000014159 -797.677373439637 -0.000000000901 -797.677373439810 -0.000000000173 -797.677373439795 0.000000000015 -797.677373440 17 7.946874376875e+02 -4.045204273275e+03 1.363362366012e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136812. IVT= 122382 IEndB= 122382 NGot= 939524096 MDV= 794553005 LenX= 794553005 LenY= 794518708 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.06770730e-01 9.79934875e-01 -2.11216611e-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 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.000159989 0.004612454 -0.017836761 -0.027301468 0.005380299 0.011743709 0.041295202 -0.058235592 -0.017425810 -0.014464606 -0.020093100 0.060938644 -0.003786649 -0.021060170 0.023280402 0.005415283 0.021311520 -0.002999448 0.009726666 -0.014126601 -0.010976322 -0.004144300 -0.001081695 0.001075160 0.007223463 -0.004770060 -0.003972144 -0.010942632 -0.003611560 0.005947775 0.001318755 0.011156994 0.001173052 -0.004590636 0.010672921 0.002050436 -0.024140402 0.040998886 0.010171123 0.006120260 -0.000864268 -0.008096334 -0.003172762 0.008317689 -0.063708669 -0.002196277 0.005123593 0.012026345 0.004356895 -0.000842610 -0.002140023 0.002472980 -0.000622928 -0.000758352 -0.006786988 0.016110434 -0.010028693 0.001563684 0.002030593 -0.000504530 -0.002665664 0.003263611 0.001220717 0.005763309 -0.007824504 0.005264878 0.002351769 0.000627355 0.001748317 0.003875091 -0.001170466 0.007469318 0.005871446 -0.000169112 0.001693883 0.000726136 0.003512604 -0.004631424 0.000262446 -0.001936673 -0.000300104 0.005689008 0.003290388 -0.002425142 0.063708669 0.015813973 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -797.696654006259 -797.696691834607 -0.000037828348 -797.696691374681 0.000000459926 -797.696692049021 -0.000000674341 -797.696692097909 -0.000000048888 -797.696692116844 -0.000000018935 -797.696692117422 -0.000000000578 -797.696692117456 -0.000000000034 -797.696692117463 -0.000000000007 -797.696692117 9 7.940190659457e+02 -4.001486307244e+03 1.341986660201e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136812. IVT= 122382 IEndB= 122382 NGot= 939524096 MDV= 794553005 LenX= 794553005 LenY= 794518708 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= 17020 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.811311 -18.803122 -18.768500 -18.752504 -14.066806 -14.052880 -10.050999 -10.040299 -9.969948 -9.958555 -9.928988 -9.919974 -9.916400 -9.911221 -9.906566 -9.894338 -1.017835 -1.013896 -0.942709 -0.933694 -0.924840 -0.807737 -0.762854 -0.707316 -0.697872 -0.670638 -0.611945 -0.598200 -0.564792 -0.549471 -0.545875 -0.511997 -0.490563 -0.478461 -0.466384 -0.428512 -0.422291 -0.415172 -0.404734 -0.402272 -0.396695 -0.390861 -0.388767 -0.361884 -0.348075 -0.347526 -0.344218 -0.330401 -0.330048 -0.316006 -0.300070 -0.285985 -0.274663 -0.253057 -0.252869 -0.238527 -0.234636 -0.230081 -0.193152 -0.088396 -0.032405 -0.014454 0.001914 0.035968 0.039640 0.073240 0.089836 0.096873 0.103946 0.109691 0.117313 0.121284 0.127101 0.137802 0.142639 0.157051 0.161781 0.168298 0.171412 0.189985 0.194188 0.196894 0.207970 0.216550 0.227742 0.248265 0.253932 0.259100 0.260365 0.268625 0.273764 0.280043 0.290418 0.290754 0.299482 0.307257 0.328669 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2.595833 1.775116 1.747141 1.640228 1.599615 1.723884 1.775340 1.656488 1.557342 1.678666 1.589462 1.550691 1.460740 1.693954 1.620639 2.030522 1.381895 1.388797 1.456598 1.482141 1.597593 2.089821 1.610873 1.473551 1.605550 1.625104 1.299563 1.443594 1.727084 1.451878 1.718351 1.442103 2.259150 2.238745 2.271217 1.280379 2.439334 2.334557 1.560291 1.853421 1.560013 2.429470 1.885733 2.326002 1.657684 1.600722 1.538265 1.396339 1.221260 1.941024 1.862353 1.762665 1.215919 1.952384 1.483761 1.266118 1.950530 1.207604 1.543474 1.500552 1.450670 1.448492 1.423519 1.756595 1.612807 1.190482 1.492403 1.368928 1.381547 1.681603 1.713495 1.479325 1.728875 1.726964 1.945740 1.761658 1.430990 1.847563 1.833565 1.811764 2.009748 1.814518 1.603183 1.790695 1.956028 2.055983 2.074529 2.070873 1.651401 2.224064 2.158138 2.070362 2.478727 2.061292 2.587981 1.967004 2.304120 1.882561 2.697750 2.365273 2.407036 2.241782 2.198098 2.366323 3.081330 2.396225 2.404858 2.445815 2.464374 2.673621 2.658527 2.515545 2.680974 2.599615 2.652146 2.709696 2.893682 2.817064 2.821661 2.891493 2.797540 2.833460 2.800813 2.793408 2.922202 2.933485 2.983465 2.974905 2.702036 2.786852 2.544582 2.574223 2.958998 2.713330 2.752034 2.789129 2.981072 3.020487 2.931591 2.935430 2.759861 3.477887 3.071413 3.854983 4.822629 5.067473 5.204828 5.223526 57.412199 57.395825 57.405033 57.405241 57.402009 57.406771 57.380715 57.395921 57.398115 57.381088 80.088186 80.053624 105.852535 105.847306 105.845217 105.841293 7.940190659457D+02 PT1943.100S 2017-12-20T14:57:31.000+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 O O O O N N C C C C C C C C C C H H H H H H H H H H H H -0.284156 -0.446610 -0.264067 -0.212805 -0.386915 -0.368348 0.309895 0.064916 -0.352985 -0.298310 -0.217080 -0.252525 0.147300 -0.256144 0.282520 -0.683501 0.243664 0.279856 0.357393 0.232222 0.237526 0.318317 0.228980 0.220452 0.221098 0.224074 0.269138 0.386094 0.00000 -14.05288 -10.05100 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.81131 -18.80312 -18.76850 -18.75250 -14.06681 -14.05288 -10.05100 -10.04030 -9.96995 -9.95855 -9.92899 -9.91997 -9.91640 -9.91122 -9.90657 -9.89434 -1.01783 -1.01390 -0.94271 -0.93369 -0.92484 -0.80774 -0.76285 -0.70732 -0.69787 -0.67064 -0.61194 -0.59820 -0.56479 -0.54947 -0.54588 -0.51200 -0.49056 -0.47846 -0.46638 -0.42851 -0.42229 -0.41517 -0.40473 -0.40227 -0.39669 -0.39086 -0.38877 -0.36188 -0.34807 -0.34753 -0.34422 -0.33040 -0.33005 -0.31601 -0.30007 -0.28598 -0.27466 -0.25306 -0.25287 -0.23853 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6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13237 0.85936 0.94751 0.89179 0.96683 1.28353 1.17162 0.16863 0.48669 0.39560 1.13235 0.85939 0.95219 0.89243 1.08060 1.10951 1.25864 0.32004 0.33105 0.50061 1.13250 0.85922 0.96726 0.87415 1.19221 1.12816 1.06356 0.39470 0.29884 0.40503 1.13253 0.85917 0.97656 0.84506 1.28130 1.06779 1.03289 0.43664 0.39451 0.22254 1.15906 0.83122 0.81353 0.74864 0.87417 1.01873 1.21559 0.11731 0.20019 0.42102 1.15906 0.83133 0.81671 0.70570 0.87692 1.24963 0.98899 0.10238 0.47711 0.18569 1.17445 0.81387 0.77153 0.35298 0.88318 0.89537 0.77437 -0.08145 -0.06919 0.15636 1.17423 0.81399 0.74495 0.44600 0.89575 0.88507 0.86531 -0.08268 -0.05735 0.22572 1.17431 0.81414 0.74889 0.51827 0.93279 0.89114 0.81430 0.16399 0.03638 0.25369 1.17441 0.81401 0.75689 0.56291 0.93289 0.91974 0.74884 0.17687 -0.00392 0.21582 1.17445 0.81411 0.76037 0.52957 0.90319 0.94161 0.74538 -0.00285 0.12648 0.20899 1.17436 0.81420 0.75005 0.52453 0.90182 0.92514 0.79546 0.05944 0.07409 0.23803 1.17463 0.81386 0.80404 0.23607 0.77955 0.92434 0.73845 0.07978 0.13285 0.16636 1.17445 0.81421 0.75144 0.60174 0.75254 0.93668 0.88185 0.09265 0.10957 0.13960 1.17455 0.81436 0.80467 0.13128 0.81991 0.77959 0.86207 0.07199 0.15865 0.07196 1.17423 0.81441 0.72802 0.67285 0.92946 0.86674 0.92198 0.22546 0.12312 0.20588 0.51303 0.23708 0.51203 0.21520 0.46574 0.15249 0.51562 0.25681 0.51514 0.25163 0.48645 0.17504 0.51041 0.25186 0.51625 0.26164 0.50690 0.27602 0.50876 0.26763 0.50781 0.24052 0.47182 0.14274 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 O O O O N N C C C C C C C C C C H H H H H H H H H H H H -0.303943 -0.436820 -0.315623 -0.248999 -0.399475 -0.393505 0.328550 0.089007 -0.347893 -0.298455 -0.201301 -0.257110 0.150087 -0.254724 0.310966 -0.662142 0.249888 0.272772 0.381769 0.227570 0.233227 0.338509 0.237733 0.222111 0.217079 0.223615 0.251664 0.385441 0.00000 4.28048154e-01 6.05639457e-01 -6.66860332e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0880 1.5394 -1.6950 2.5350 -72.8784 -87.6565 -95.9187 3.7525 -4.3704 1.0445 12.6062 -2.1720 -10.4342 3.7525 -4.3704 1.0445 19.4762 19.0638 -4.2417 -35.1819 -22.6548 22.5055 -9.9456 -4.7978 8.7340 5.0375 -3980.5654 -1140.2768 -281.3910 95.2618 40.1272 7.6498 -37.6550 2.9868 -18.0806 -834.7623 -850.7347 -263.3223 -10.3908 -33.5845 12.3447 0 -797.6966921 8.808E-9 3.627E-5 9.3723786,-1.614815,-7.7575636,2.7898589,-3.2492736,0.7765621 C01 [X(C10H12N2O4)] 0.4280482 0.6056395 -0.6668603 @ 0.000007518 -0.000031904 0.000030062 0.000033512 -0.000012887 0.000002470 -0.000086538 -0.000000094 -0.000007241 -0.000004200 0.000006142 0.000019163 -0.000032014 0.000137902 -0.000099030 0.000158000 0.000019256 0.000042617 0.000012450 0.000010954 -0.000021692 -0.000004399 -0.000077317 0.000017714 0.000013468 -0.000054454 0.000014252 -0.000026658 -0.000002098 0.000004325 -0.000011310 -0.000010865 0.000003403 -0.000001664 0.000024768 -0.000003476 -0.000017666 0.000020459 0.000001401 0.000024753 -0.000012881 0.000029614 -0.000028572 0.000010682 -0.000041854 0.000003704 -0.000016300 -0.000045961 0.000012957 0.000020385 0.000006831 0.000005304 0.000008644 -0.000003307 -0.000019076 -0.000078164 0.000093212 0.000007986 -0.000003356 -0.000000790 0.000010070 -0.000006761 0.000004892 -0.000027134 0.000016195 -0.000029901 -0.000013180 0.000015830 -0.000012735 -0.000017113 0.000009706 -0.000046466 -0.000005254 0.000013835 0.000006665 -0.000001734 -0.000017381 0.000030276 0.000004149 0.000005482 0.000007440 0.000002643 0.000004221 -0.000001885 212.11799999999988 AuxInfo=1/0/N:16,14,12,11,10,9,8,7,13,15,5,6,2,3,4,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1,15.1/rA:28OOO1O1NNC3C3C3C3C3C3C3CC3CHHHHHHHHHHHH/rB:;;;;s5;s5;s7;s7;s8;s9;s10s11;s2s3s8;s1;s1s4s6;s14;s9;s10;s5;s11;s12;s6;s14;s14;s16;s16;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000232131 EM64L-G09RevD.01 20-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C10H12N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 212.11799999999988 0 1 AuxInfo=1/0/N:16,14,12,11,10,9,8,7,13,15,5,6,2,3,4,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1,15.1/rA:28OOO1O1NNC3C3C3C3C3C3C3CC3CHHHHHHHHHHHH/rB:;;;;s5;s5;s7;s7;s8;s9;s10s11;s2s3s8;s1;s1s4s6;s14;s9;s10;s5;s11;s12;s6;s14;s14;s16;s16;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9071.inp" -scrdir="/scratch/" chk=000232131-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 000232131 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000163 0.000038 0.087516 0.026908 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.912492e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1067.7839120421 184 432 184 59 59 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 0 212.11799999999988 AuxInfo=1/0/N:16,14,12,11,10,9,8,7,13,15,5,6,2,3,4,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1,15.1/rA:28OOO1O1NNC3C3C3C3C3C3C3CC3CHHHHHHHHHHHH/rB:;;;;s5;s5;s7;s7;s8;s9;s10s11;s2s3s8;s1;s1s4s6;s14;s9;s10;s5;s11;s12;s6;s14;s14;s16;s16;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.761282 0.000000 5.956087 2.311937 0.000000 2.366606 6.269338 4.688502 0.000000 3.582780 4.269656 2.663535 2.877980 0.000000 2.256935 5.655833 3.932304 2.365443 1.388645 0.000000 4.475536 3.744128 2.950107 3.544039 1.394630 2.429560 0.000000 5.830966 2.406657 2.443965 4.586216 2.457368 3.741059 1.443103 0.000000 4.471475 4.873084 4.370886 3.863096 2.458714 2.865782 1.425636 2.467751 0.000000 6.881752 2.761290 3.704588 5.614876 3.749612 4.905284 2.476219 1.424253 2.827444 0.000000 5.776111 5.030995 5.154422 5.036176 3.735941 4.268620 2.455842 2.830512 1.403378 2.433128 0.000000 6.873847 4.163067 4.900947 5.817561 4.255556 5.129569 2.861138 2.462827 2.459868 1.402255 1.420998 0.000000 6.378760 1.400527 1.271974 5.008764 2.876663 4.261641 2.521581 1.466957 3.814028 2.509573 4.297421 3.801130 0.000000 1.492130 8.858906 7.082092 2.797931 4.860752 3.638309 5.670841 6.976714 5.575176 7.964932 6.774331 7.892599 7.513736 0.000000 1.405663 6.443591 4.714828 1.250620 2.430827 1.394806 3.310065 4.577377 3.546989 5.671219 4.874005 5.807714 5.082628 2.449113 0.000000 2.492254 9.350969 7.848609 3.355903 5.497860 4.360156 5.981648 7.293068 5.547627 8.056937 6.531268 7.740859 8.060160 1.531017 3.208998 0.000000 3.699967 5.854747 5.048459 3.571057 2.691394 2.525822 2.177032 3.457253 1.093468 3.920878 2.173510 3.451520 4.694019 4.777424 3.046443 4.670393 0.000000 7.879010 2.357406 3.967651 6.486807 4.617297 5.860693 3.455348 2.163654 3.920714 1.093492 3.434518 2.176251 2.695735 8.948560 6.623922 9.072266 5.014128 0.000000 4.135893 3.842094 1.850806 3.222517 1.032791 2.103918 2.085804 2.619717 3.373633 4.034811 4.539422 4.818172 2.465396 5.343560 2.963455 6.152211 3.713038 4.721191 0.000000 6.112581 6.097885 6.232003 5.593678 4.615854 4.912079 3.442825 3.926580 2.160334 3.426600 1.096080 2.183354 5.393477 7.003099 5.394147 6.542787 2.491946 4.344368 5.496404 0.000000 7.869937 4.794313 5.852107 6.803286 5.349575 6.198724 3.955154 3.454877 3.448787 2.172750 2.189049 1.094039 4.680918 8.836278 6.836230 8.567290 4.352794 2.518898 5.896631 2.519603 0.000000 2.350790 6.260677 4.522207 3.247426 2.088786 1.022612 3.045410 4.353806 3.311705 5.470229 4.678977 5.616403 4.880431 3.841669 2.089331 4.611150 2.819623 6.435470 2.739909 5.225348 6.660397 0.000000 2.119020 8.659308 6.849711 2.479051 4.933613 3.892971 5.799907 6.979660 5.898729 8.020167 7.098189 8.085908 7.359963 1.104299 2.566611 2.188501 5.255251 8.934616 5.245766 7.433336 9.044036 4.298377 0.000000 2.051307 9.690531 7.798241 3.791300 5.588754 4.285042 6.501955 7.835550 6.422155 8.870841 7.653848 8.806392 8.319758 1.101802 3.279539 2.197736 5.570122 9.862729 6.026395 7.855899 9.762049 4.265486 1.808188 0.000000 3.444661 10.292498 8.782864 4.164809 6.526528 5.406727 7.020606 8.293732 6.593157 9.038904 7.521072 8.711608 9.023666 2.170061 4.184382 1.106028 5.736433 10.033213 7.124346 7.486690 9.502631 5.666969 2.551932 2.537261 0.000000 2.727728 9.670344 8.226057 4.035251 5.707056 4.506751 6.102910 7.478758 5.481832 8.167083 6.405942 7.716465 8.366122 2.184235 3.613327 1.103933 4.486457 9.225171 6.473794 6.285125 8.503328 4.559440 3.106561 2.553503 1.789937 0.000000 2.802437 8.687012 7.373672 2.875829 5.116639 4.181046 5.410450 6.636145 4.930889 7.299632 5.806488 6.954942 7.462113 2.180367 3.021193 1.103005 4.163983 8.288554 5.794940 5.826863 7.741385 4.631112 2.510444 3.109593 1.788649 1.797936 0.000000 8.179449 0.994412 2.346811 6.671871 4.748044 6.111592 4.467063 3.248424 5.701684 3.750240 5.972639 5.152469 1.954456 9.257245 6.871335 9.870647 6.628859 3.324528 4.128530 7.050793 5.785340 6.703911 8.979993 10.047130 10.786793 10.249170 9.250329 0.000000 C10H12N2O4 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 0 212.11799999999988 AuxInfo=1/0/N:16,14,12,11,10,9,8,7,13,15,5,6,2,3,4,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1,15.1/rA:28OOO1O1NNC3C3C3C3C3C3C3CC3CHHHHHHHHHHHH/rB:;;;;s5;s5;s7;s7;s8;s9;s10s11;s2s3s8;s1;s1s4s6;s14;s9;s10;s5;s11;s12;s6;s14;s14;s16;s16;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9604671 0.2667773 0.2238991 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= 7260 NPrTT= 37500 LenC2= 6436 LenP2D= 21220. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 6.53D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 178 178 178 179 179 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -797.335609632643 -797.158197579121 0.177412053522 -797.568282270352 -0.410084691231 -797.603173999958 -0.034891729606 -797.673416485812 -0.070242485853 -797.695043548386 -0.021627062574 -797.696472311126 -0.001428762740 -797.696623739864 -0.000151428738 -797.696659147523 -0.000035407659 -797.696662730879 -0.000003583356 -797.696692880370 -0.000030149491 -797.696692548628 0.000000331741 -797.696693085711 -0.000000537083 -797.696693097740 -0.000000012029 -797.696693123534 -0.000000025794 -797.696693124720 -0.000000001186 -797.696693124753 -0.000000000033 -797.696693124757 -0.000000000004 -797.696693125 18 7.940190553718e+02 -4.001486380926e+03 1.341986720387e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137116. IVT= 122686 IEndB= 122686 NGot= 939524096 MDV= 794552701 LenX= 794552701 LenY= 794518404 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= 17020 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= 939523628 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148022843. 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= 17020 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= 8.48D-15 1.15D-09 XBig12= 3.51D+02 1.26D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 8.48D-15 1.15D-09 XBig12= 9.68D+01 3.48D+00. 84 vectors produced by pass 2 Test12= 8.48D-15 1.15D-09 XBig12= 6.47D-01 1.19D-01. 84 vectors produced by pass 3 Test12= 8.48D-15 1.15D-09 XBig12= 2.82D-04 1.66D-03. 63 vectors produced by pass 4 Test12= 8.48D-15 1.15D-09 XBig12= 4.94D-08 2.78D-05. 11 vectors produced by pass 5 Test12= 8.48D-15 1.15D-09 XBig12= 6.16D-12 2.18D-07. 2 vectors produced by pass 6 Test12= 8.48D-15 1.15D-09 XBig12= 1.29D-15 3.43D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 412 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 141.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 187.021 1.759 152.295 -15.979 0.443 84.050 314.279 -4.259 307.754 -53.454 4.379 161.117 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1378.200S 2017-12-20T15:06:16.000+01:00 -18.81131 -18.80312 -18.76850 -18.75250 -14.06680 -14.05288 -10.05100 -10.04030 -9.96995 -9.95855 -9.92899 -9.91997 -9.91640 -9.91122 -9.90657 -9.89434 -1.01784 -1.01389 -0.94271 -0.93369 -0.92484 -0.80774 -0.76285 -0.70732 -0.69787 -0.67064 -0.61194 -0.59820 -0.56479 -0.54947 -0.54587 -0.51200 -0.49056 -0.47846 -0.46638 -0.42851 -0.42229 -0.41517 -0.40473 -0.40227 -0.39669 -0.39086 -0.38877 -0.36188 -0.34808 -0.34752 -0.34422 -0.33040 -0.33005 -0.31601 -0.30007 -0.28598 -0.27466 -0.25306 -0.25287 -0.23852 -0.23464 -0.23008 -0.19315 -0.08840 -0.03240 -0.01445 0.00191 0.03597 0.03964 0.07324 0.08984 0.09688 0.10395 0.10969 0.11731 0.12128 0.12711 0.13780 0.14264 0.15705 0.16178 0.16830 0.17141 0.18999 0.19420 0.19690 0.20798 0.21655 0.22776 0.24826 0.25393 0.25912 0.26038 0.26862 0.27377 0.28004 0.29042 0.29076 0.29949 0.30726 0.32867 0.34139 0.34857 0.34982 0.36510 0.36713 0.36921 0.38343 0.39138 0.39913 0.40040 0.41069 0.41578 0.42685 0.42732 0.44585 0.46043 0.47718 0.48192 0.49667 0.50885 0.53568 0.54876 0.57799 0.58139 0.59689 0.60342 0.61569 0.62285 0.63224 0.67416 0.68714 0.70055 0.71231 0.75686 0.76561 0.77399 0.79280 0.80436 0.80902 0.82709 0.83982 0.85166 0.88152 0.90037 0.90886 0.92171 0.93668 0.94359 0.97797 0.98586 0.99920 1.01984 1.05393 1.07392 1.08790 1.10325 1.11060 1.13775 1.16011 1.17912 1.19221 1.26105 1.26916 1.31893 1.37839 1.45657 1.50270 1.62966 1.67202 1.70699 1.72155 22.25139 22.35134 22.48324 22.48697 22.56879 22.58477 22.61125 22.66594 22.68490 22.76667 31.42980 31.52495 41.46396 41.50838 41.53186 41.54456 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 O O O O N N C C C C C C C C C C H H H H H H H H H H H H -0.303955 -0.436829 -0.315634 -0.249019 -0.399481 -0.393520 0.328476 0.088960 -0.347796 -0.298439 -0.201297 -0.257111 0.150114 -0.254717 0.311023 -0.662135 0.249881 0.272769 0.381777 0.227570 0.233227 0.338504 0.237737 0.222104 0.217077 0.223613 0.251655 0.385444 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 O O O O N N C C C C C C C C C C -0.303955 -0.051385 -0.315634 -0.249019 -0.017704 -0.055015 0.328476 0.088960 -0.097915 -0.025670 0.026273 -0.023884 0.150114 0.205125 0.311023 0.030211 0.00000 4.50821078e-01 5.61981080e-01 -6.89565897e-01 1.87021337e+02 1.75932022e+00 1.52295085e+02 -1.59791270e+01 4.43434320e-01 8.40501008e+01 -6.0652 -0.0009 -0.0008 -0.0005 3.6781 6.0396 26.6727 29.8436 40.8399 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 26.3392 29.8372 40.7166 75.2392 88.2063 96.9105 131.4051 183.7661 196.0007 224.6163 264.8281 271.8678 303.6105 329.9706 387.2782 406.0435 422.7111 494.9232 515.7604 531.2922 555.6409 572.4779 595.4344 634.1644 657.0939 679.1577 689.6444 732.5984 753.7900 757.4414 781.1878 801.6193 830.8503 853.7046 872.5365 941.3319 970.7417 991.5642 1007.7915 1026.8872 1040.2561 1095.4192 1105.4113 1144.1798 1158.1095 1161.3704 1177.8119 1218.7732 1264.2782 1281.6242 1320.2067 1340.5236 1357.5095 1390.3750 1397.4520 1442.4743 1447.5684 1455.0599 1461.5970 1465.7335 1484.0757 1505.6498 1586.4969 1599.6529 1636.7224 1682.5633 2991.4668 3028.4859 3086.7461 3091.2263 3117.4988 3134.2496 3157.0633 3169.9765 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