Gaussian 09 GINC-KIMIK2024 CBGUSER 000266168 EM64L-G09RevD.01 4-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 168.10849999999994 0 1 AuxInfo=1/0/N:13,12,7,8,9,10,5,6,11,4,3,2,1/E:(3,4)(5,6)/CRV:1.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,12.1/rA:23OO1NN2C3C3C3C3C3C3C3CC3HHHHHHHHHH/rB:;;s3;;s1;s5;s5;s6s7;s6s8;s2s3s5;s1;s4;s7;s8;s9;s10;s3;s12;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20139.inp" -scrdir="/scratch/" chk=000266168.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 000266168 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 3 3 3 4 5 5 5 6 6 7 7 8 8 9 10 12 12 12 13 13 6 12 11 4 11 18 13 7 8 11 9 10 9 14 10 15 16 17 19 20 21 22 23 1.3708 1.4501 1.2055 1.3697 1.4334 1.0274 1.2952 1.4007 1.4072 1.4945 1.4023 1.414 1.3962 1.0934 1.3871 1.092 1.085 1.0882 1.0939 1.0936 1.0985 1.0934 1.0863 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 4 4 11 3 7 7 8 1 1 9 5 5 9 5 5 10 6 6 7 6 6 8 2 2 3 1 1 1 19 19 20 4 4 22 1 3 3 3 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 12 11 18 18 13 8 11 11 9 10 10 9 14 14 10 15 15 7 16 16 8 17 17 3 5 5 19 20 21 20 21 21 22 23 23 118.163 118.8891 121.6 119.4806 119.4717 120.2952 118.6038 121.0336 125.5996 112.5792 121.8211 120.4953 119.7394 119.765 120.2561 119.904 119.8362 118.4358 121.633 119.9286 118.6833 119.4036 121.9108 123.5188 125.1534 111.318 110.3161 110.3107 101.6449 112.1116 110.9623 111.0268 116.8877 129.5671 113.5452 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 6 6 6 11 18 4 4 18 18 3 3 8 8 11 11 7 7 11 11 7 7 8 8 1 1 10 10 1 1 9 9 5 5 14 14 5 5 15 15 4 1 1 1 1 1 3 3 3 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 13 6 6 12 12 12 4 4 11 11 11 11 13 13 7 7 7 7 8 8 8 8 11 11 11 11 9 9 9 9 10 10 10 10 9 9 9 9 10 10 10 10 22 9 10 19 20 21 13 13 2 5 2 5 22 23 9 14 9 14 10 15 10 15 2 3 2 3 7 16 7 16 8 17 8 17 6 16 6 16 6 17 6 17 23 1.367 -178.7315 61.6085 -62.7954 179.3706 178.1649 0.1805 -3.3219 177.7621 174.7061 -4.2099 179.6573 -0.3815 1.4237 -178.3824 178.4672 -1.3389 -1.158 178.1387 -178.1287 1.1681 -55.8023 123.0923 121.2185 -59.8869 179.9108 -0.6786 0.0178 179.4284 -179.6681 0.8777 0.2376 -179.2165 -0.8467 179.7324 178.9594 -0.4615 0.3316 179.7714 -178.9657 0.4741 179.9674 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 110 138 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 23 23 23 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= 4851 NPrTT= 25056 LenC2= 4390 LenP2D= 15098. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 6.82D-04 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00443 0.01030 0.01100 0.01393 0.01665 0.01690 0.01983 0.02009 0.02040 0.02077 0.02085 0.02097 0.02110 0.02129 0.02179 0.02261 0.03527 0.04785 0.09966 0.10612 0.13980 0.15323 0.15865 0.15990 0.16000 0.16001 0.16005 0.16026 0.16053 0.16740 0.21535 0.22071 0.22622 0.22895 0.24116 0.24440 0.25012 0.25396 0.25846 0.28146 0.33544 0.33856 0.34352 0.34386 0.34425 0.34477 0.34571 0.34938 0.35063 0.35410 0.38966 0.39082 0.41110 0.41841 0.43140 0.44735 0.44935 0.45889 0.48302 0.50993 0.52436 0.67710 0.89853 RFO step: Lambda=-7.24450725D-07. 1 2 3 0.00135647 0.00000402 0.00000000 0.00000825 0.00000726 0.00000726 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 2.64077 2.77315 2.38024 2.61306 2.67477 1.94843 2.47288 2.67743 2.69183 2.83851 2.68214 2.68168 2.66078 2.06928 2.65345 2.07248 2.06684 2.06719 2.09138 2.09160 2.07763 2.06679 2.09228 2.05603 2.10220 2.10072 2.07773 2.05528 2.06748 2.04649 2.16880 2.17609 2.01156 2.09550 2.11875 2.05825 2.10617 2.10928 2.11141 2.06138 2.08279 2.11481 2.08557 2.09230 2.06917 2.12161 2.14475 2.14303 1.99512 1.94046 1.94119 1.83292 1.91597 1.91606 1.91566 2.03668 2.18239 2.06410 0.01212 -3.11973 1.06209 -1.07883 3.13327 3.07832 0.01396 -0.10434 3.06284 2.96103 -0.15498 3.12876 -0.00586 0.02314 -3.11197 3.13515 0.00003 -0.01845 3.07135 -3.12822 -0.03842 -0.34670 2.76933 2.76342 -0.40373 -3.14057 -0.00213 -0.00916 3.12928 -3.13715 0.01946 0.01369 -3.11288 -0.00953 3.13516 3.12541 -0.01308 0.00033 3.12644 -3.09092 0.03519 -3.13512 0.00001 0.00005 -0.00013 0.00001 -0.00004 0.00001 0.00001 0.00003 -0.00011 -0.00009 0.00006 0.00000 -0.00004 -0.00001 0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00005 0.00005 0.00002 0.00000 -0.00002 0.00005 0.00002 -0.00005 0.00003 0.00003 0.00003 -0.00006 0.00000 0.00000 -0.00001 -0.00002 0.00003 -0.00002 0.00001 0.00001 -0.00001 0.00004 -0.00001 -0.00003 0.00012 0.00001 -0.00012 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00004 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00001 -0.00001 0.00002 0.00000 0.00021 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00022 0.00001 0.00000 -0.00003 0.00006 0.00002 0.00002 0.00001 0.00003 -0.00010 0.00007 -0.00006 0.00003 0.00006 -0.00002 -0.00001 -0.00001 -0.00007 -0.00004 -0.00006 -0.00007 0.00000 0.00003 -0.00016 0.00035 0.00000 0.00005 -0.00006 0.00024 0.00002 0.00043 -0.00043 0.00014 -0.00019 0.00005 -0.00001 -0.00006 0.00007 0.00003 -0.00026 0.00028 -0.00004 0.00002 0.00002 -0.00004 0.00003 0.00002 -0.00008 0.00041 -0.00021 0.00005 0.00000 -0.00003 0.00008 -0.00005 -0.00005 -0.00007 0.00021 -0.00015 0.00014 0.00002 0.00003 -0.00011 -0.00003 -0.00051 -0.00038 0.00028 0.00024 0.00015 0.00011 0.00391 -0.00147 -0.00024 -0.00055 0.00050 0.00020 0.00019 0.00116 -0.00061 0.00035 0.00100 0.00103 0.00179 0.00182 -0.00010 -0.00004 0.00003 0.00008 0.00004 -0.00042 -0.00007 -0.00053 0.00013 0.00008 0.00045 0.00040 -0.00004 0.00043 -0.00096 -0.00049 -0.00500 -0.00014 0.00015 -0.00024 -0.00011 0.00012 -0.00005 -0.00011 0.00008 -0.00003 -0.00012 0.00021 0.00002 -0.00013 0.00004 0.00006 0.00009 0.00013 0.00009 0.00011 0.00012 0.00000 -0.00002 0.00040 -0.00038 -0.00006 -0.00007 0.00020 -0.00018 -0.00005 -0.00095 0.00098 -0.00012 0.00040 -0.00028 0.00005 0.00002 -0.00007 -0.00005 0.00069 -0.00070 0.00013 -0.00005 -0.00008 0.00020 -0.00014 -0.00007 0.00041 -0.00037 -0.00004 -0.00012 -0.00006 0.00010 -0.00010 0.00009 0.00011 0.00042 -0.00025 -0.00015 -0.00030 -0.00026 0.00006 0.00032 0.00016 0.00103 -0.00012 0.00021 0.00048 0.00134 0.00161 0.00216 -0.00142 0.00002 0.00081 -0.00070 0.00009 0.00004 -0.00129 0.00085 -0.00048 -0.00081 -0.00107 -0.00160 -0.00186 0.00004 0.00002 0.00001 -0.00001 0.00002 0.00061 0.00005 0.00065 -0.00005 -0.00003 -0.00086 -0.00084 -0.00008 -0.00069 0.00117 0.00056 -0.00333 -0.00013 0.00015 -0.00027 -0.00004 0.00013 -0.00003 -0.00010 0.00011 -0.00013 -0.00004 0.00015 0.00004 -0.00008 0.00001 0.00005 0.00008 0.00006 0.00005 0.00005 0.00005 0.00000 0.00001 0.00024 -0.00003 -0.00006 -0.00002 0.00014 0.00006 -0.00003 -0.00052 0.00055 0.00002 0.00021 -0.00023 0.00003 -0.00003 -0.00001 -0.00003 0.00043 -0.00042 0.00008 -0.00003 -0.00006 0.00017 -0.00011 -0.00006 0.00028 0.00000 -0.00029 -0.00008 -0.00006 0.00006 -0.00002 0.00004 0.00006 0.00035 -0.00004 -0.00029 -0.00016 -0.00025 0.00008 0.00020 0.00013 0.00051 -0.00050 0.00049 0.00072 0.00149 0.00172 0.00607 -0.00288 -0.00022 0.00027 -0.00020 0.00028 0.00023 -0.00013 0.00023 -0.00013 0.00018 -0.00004 0.00019 -0.00004 -0.00005 -0.00002 0.00004 0.00007 0.00006 0.00020 -0.00002 0.00011 0.00008 0.00006 -0.00041 -0.00044 -0.00012 -0.00026 0.00021 0.00007 -0.00832 2.64064 2.77330 2.37998 2.61302 2.67490 1.94840 2.47279 2.67754 2.69169 2.83846 2.68230 2.68172 2.66070 2.06930 2.65350 2.07256 2.06690 2.06724 2.09143 2.09165 2.07763 2.06679 2.09252 2.05600 2.10215 2.10070 2.07787 2.05535 2.06745 2.04597 2.16935 2.17611 2.01176 2.09527 2.11879 2.05821 2.10616 2.10926 2.11184 2.06096 2.08288 2.11479 2.08552 2.09247 2.06906 2.12156 2.14503 2.14302 1.99483 1.94038 1.94114 1.83298 1.91596 1.91610 1.91572 2.03703 2.18235 2.06380 0.01196 -3.11998 1.06218 -1.07863 3.13340 3.07883 0.01346 -0.10385 3.06357 2.96252 -0.15326 3.13483 -0.00875 0.02293 -3.11171 3.13495 0.00032 -0.01822 3.07122 -3.12799 -0.03855 -0.34652 2.76929 2.76361 -0.40377 -3.14063 -0.00216 -0.00912 3.12935 -3.13709 0.01965 0.01367 -3.11277 -0.00945 3.13521 3.12500 -0.01353 0.00022 3.12619 -3.09071 0.03526 3.13974 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000215 0.000045 0.009968 0.001356 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.807433e-06 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 1 1 2 3 3 3 4 5 5 5 6 6 7 7 8 8 9 10 12 12 12 13 13 6 12 11 4 11 18 13 7 8 11 9 10 9 14 10 15 16 17 19 20 21 22 23 1.3974 1.4675 1.2596 1.3828 1.4154 1.0311 1.3086 1.4168 1.4245 1.5021 1.4193 1.4191 1.408 1.095 1.4041 1.0967 1.0937 1.0939 1.1067 1.1068 1.0994 1.0937 1.1072 -DE/DX = 0.0|-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 = -0.0001|-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 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 6 4 4 11 3 7 7 8 1 1 9 5 5 9 5 5 10 6 6 7 6 6 8 2 2 3 1 1 1 19 19 20 4 4 22 1 3 3 3 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 12 11 18 18 13 8 11 11 9 10 10 9 14 14 10 15 15 7 16 16 8 17 17 3 5 5 19 20 21 20 21 21 22 23 23 117.8018 120.4474 120.3621 119.045 117.7591 118.4579 117.2553 124.2631 124.6807 115.2536 120.0633 121.3956 117.9288 120.6746 120.8529 120.9748 118.1081 119.3353 121.1699 119.4946 119.88 118.5546 121.5596 122.8848 122.7864 114.3117 111.1803 111.2222 105.0184 109.7773 109.7823 109.7594 116.693 125.0419 118.264 -DE/DX = 0.0001|-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 = -0.0001|-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 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 12 12 6 6 6 11 18 4 4 18 18 3 3 8 8 11 11 7 7 11 11 7 7 8 8 1 1 10 10 1 1 9 9 5 5 14 14 5 5 15 15 1 1 1 1 1 3 3 3 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 6 6 12 12 12 4 4 11 11 11 11 13 13 7 7 7 7 8 8 8 8 11 11 11 11 9 9 9 9 10 10 10 10 9 9 9 9 10 10 10 10 9 10 19 20 21 13 13 2 5 2 5 22 23 9 14 9 14 10 15 10 15 2 3 2 3 7 16 7 16 8 17 8 17 6 16 6 16 6 17 6 17 0.6945 -178.7476 60.8535 -61.8127 179.5231 176.3745 0.7998 -5.978 175.488 169.6545 -8.8795 179.2648 -0.336 1.3261 -178.303 179.6309 0.0018 -1.0573 175.9752 -179.2338 -2.2013 -19.8645 158.671 158.3322 -23.1323 -179.9416 -0.1223 -0.5246 179.2947 -179.7457 1.1149 0.7844 -178.355 -0.5463 179.6314 179.0727 -0.7497 0.0192 179.132 -177.0964 2.0165 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 168.10849999999994 AuxInfo=1/0/N:13,12,7,8,9,10,5,6,11,4,3,2,1/E:(3,4)(5,6)/CRV:1.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,12.1/rA:23OO1NN2C3C3C3C3C3C3C3CC3HHHHHHHHHH/rB:;;s3;;s1;s5;s5;s6s7;s6s8;s2s3s5;s1;s4;s7;s8;s9;s10;s3;s12;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.393934 0.000000 6.311513 2.327334 0.000000 7.674947 2.768391 1.369664 0.000000 4.139532 2.400276 2.417795 3.697882 0.000000 1.370758 5.038944 5.000524 6.355931 2.774926 0.000000 3.700664 3.048963 3.507761 4.721453 1.400745 2.404222 0.000000 3.599287 3.485523 3.022368 4.314579 1.407180 2.409633 2.435345 0.000000 2.466434 4.385533 4.690599 5.982985 2.428229 1.402293 1.396177 2.819305 0.000000 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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|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 1.13228 0.85938 0.94414 0.88974 0.99423 1.18373 1.27405 0.16570 0.36953 0.44124 1.13246 0.85920 0.97749 0.83118 1.30144 1.06478 1.04002 0.38959 0.25683 0.30756 1.15925 0.83104 0.83764 0.72661 0.90400 1.06527 1.11041 0.10077 0.30166 0.37289 1.15992 0.83023 0.91248 0.71215 0.85788 1.04715 0.96714 -0.07304 0.20577 0.22461 1.17426 0.81396 0.75033 0.42846 0.90209 0.90818 0.83274 -0.07065 -0.15478 0.15915 1.17445 0.81401 0.78119 0.28732 0.78027 0.93644 0.82921 -0.04690 -0.03625 0.14160 1.17438 0.81397 0.75289 0.56720 0.91644 0.92126 0.78105 0.07383 0.17070 0.20847 1.17437 0.81403 0.75282 0.53190 0.93270 0.90276 0.79185 0.11696 0.11799 0.22561 1.17427 0.81412 0.74699 0.50665 0.93000 0.90105 0.82923 0.07834 0.11785 0.26017 1.17432 0.81408 0.75087 0.53061 0.92085 0.91272 0.80675 0.04891 0.17916 0.21633 1.17447 0.81394 0.79216 0.23676 0.91781 0.81977 0.77897 0.11988 0.08285 0.12704 1.17432 0.81428 0.75171 0.68295 0.83574 0.87794 0.93821 0.14979 0.15019 0.16518 1.17434 0.81453 0.77355 0.53611 0.94378 0.86052 0.83160 0.16272 0.20859 0.22532 0.51430 0.22893 0.51701 0.22595 0.51830 0.22995 0.51324 0.22492 0.49286 0.21336 0.51634 0.25590 0.51680 0.25833 0.51351 0.23925 0.51212 0.25408 0.51734 0.27454 -3.5113 -2.5627 3.5468 5.6104 -65.8797 -73.8610 -78.0194 -17.4625 4.9756 4.1770 6.7070 -1.2743 -5.4327 -17.4625 4.9756 4.1770 -56.7326 1.6282 20.2512 -2.4188 -14.9554 52.0980 -1.9166 -4.5145 13.1245 -3.7666 -3228.9493 -451.6313 -238.5131 -177.8413 59.2848 29.2252 27.2908 12.0575 9.0932 -715.5116 -680.6388 -116.2750 -8.5102 33.0684 -0.9624 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.10849999999994 AuxInfo=1/0/N:13,12,7,8,9,10,5,6,11,4,3,2,1/E:(3,4)(5,6)/CRV:1.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,12.1/rA:23OO1NN2C3C3C3C3C3C3C3CC3HHHHHHHHHH/rB:;;s3;;s1;s5;s5;s6s7;s6s8;s2s3s5;s1;s4;s7;s8;s9;s10;s3;s12;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.480948 0.000000 6.480272 2.350732 0.000000 7.853002 2.805697 1.382773 0.000000 4.235803 2.427299 2.451586 3.745145 0.000000 1.397435 5.097230 5.134409 6.497428 2.841634 0.000000 3.752768 2.867892 3.708092 4.897127 1.416837 2.440324 0.000000 3.677942 3.706899 2.930919 4.289035 1.424455 2.443519 2.441293 0.000000 2.494888 4.267581 4.890609 6.167389 2.463423 1.419330 1.408022 2.829701 0.000000 2.378799 4.869270 4.321081 5.687699 2.460119 1.419083 2.820070 1.404145 2.458921 0.000000 5.737155 1.259571 1.415427 2.428811 1.502074 4.341744 2.492567 2.587374 3.806930 3.863695 0.000000 1.467490 7.149027 7.523854 8.870179 5.147823 2.453430 4.299408 4.895302 2.892498 3.726291 6.603833 0.000000 8.644271 4.106131 2.304352 1.308594 4.752314 7.345811 5.995461 5.018460 7.183482 6.380065 3.604415 9.760058 0.000000 4.665015 2.521015 3.994490 4.978392 2.158660 3.440146 1.095016 3.425012 2.180533 3.914738 2.643314 4.974546 6.173875 0.000000 4.528943 4.059412 2.676388 3.919366 2.199967 3.425301 3.445234 1.096707 3.925116 2.150682 2.850795 5.843907 4.425455 4.342085 0.000000 2.788734 4.909625 5.835264 7.056662 3.446534 2.194917 2.166832 3.923324 1.093726 3.457294 4.659395 2.591468 8.123301 2.505194 5.018660 0.000000 2.556265 5.841355 5.009348 6.338615 3.460149 2.166673 3.913528 2.185432 3.439500 1.093911 4.767767 4.020849 6.871506 5.008190 2.493854 4.349743 0.000000 6.145985 3.250641 1.031065 2.101539 2.582894 4.885319 3.927922 2.574335 4.903893 3.891403 2.117450 7.305358 2.527748 4.436090 2.095344 5.918005 4.422674 0.000000 2.133520 6.977254 7.637445 8.936209 5.196658 2.774234 4.221769 5.118931 2.877405 4.087607 6.584632 1.106710 9.920535 4.764685 6.100567 2.388296 4.504775 7.550969 0.000000 2.134130 7.086004 7.538239 8.862436 5.205744 2.781674 4.230630 5.135510 2.882169 4.105094 6.598031 1.106828 9.760052 4.777314 6.135442 2.386462 4.532618 7.342782 1.810753 0.000000 2.049011 8.202672 8.451729 9.815101 6.123597 3.325772 5.363616 5.711817 3.963303 4.427204 7.603520 1.099435 10.648387 6.069690 6.577269 3.685529 4.479681 8.156821 1.804766 1.804609 0.000000 9.707500 4.756170 3.288765 2.048026 5.733470 8.393335 6.925059 6.075982 8.166206 7.449867 4.474234 10.799774 1.093696 6.999594 5.483354 9.073941 7.946483 3.615469 10.922885 10.787833 11.705243 0.000000 8.442096 4.772870 2.607713 2.145247 4.893027 7.226508 6.208985 4.870156 7.258936 6.140244 4.019154 9.644760 1.107189 6.551446 4.139045 8.252312 6.485326 2.366434 9.913418 9.663775 10.462172 1.889146 0.000000 2.5767469 0.3272358 0.2937617 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= 147 147 147 147 147 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 4851 NPrTT= 25056 LenC2= 4370 LenP2D= 14999. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 6.69D-04 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 146 147 147 147 147 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -607.844372300934 -607.746151647337 0.098220653597 -608.007823023003 -0.261671375666 -608.051885085582 -0.044062062579 -608.066352834348 -0.014467748767 -608.068994488747 -0.002641654399 -608.069247232128 -0.000252743381 -608.069261515007 -0.000014282879 -608.069265911410 -0.000004396402 -608.069289676290 -0.000023764881 -608.069289357899 0.000000318391 -608.069289785245 -0.000000427345 -608.069289788755 -0.000000003510 -608.069289798031 -0.000000009276 -608.069289798715 -0.000000000684 -608.069289798759 -0.000000000045 -608.069289798753 0.000000000006 -608.069289799 17 6.058715471173e+02 -2.875225275472e+03 9.334422169669e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942771. IVT= 87896 IEndB= 87896 NGot= 939524096 MDV= 875302726 LenX= 875302726 LenY= 875279785 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.38146082e+00 -1.00824668e+00 1.39541375e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.011195558 -0.006928893 -0.000896816 0.025571501 0.057955204 -0.035168935 -0.004643302 0.004235050 -0.005596390 -0.000309728 0.004955626 -0.004837848 0.008101114 0.004351562 -0.000557719 0.003329743 -0.012171797 -0.004843065 0.003696507 0.008706723 0.001058704 0.008744678 -0.007502162 -0.000496796 -0.004162443 0.003211116 0.001624421 -0.001562380 0.001160031 0.000083948 -0.017095960 -0.057506679 0.037272651 -0.006126029 -0.011871236 -0.003803556 0.021164654 -0.000642160 0.000661181 0.001220478 0.000856096 -0.000203411 0.001803864 -0.001810353 -0.001299727 -0.003835018 0.003677073 0.002442040 -0.002762033 -0.002191229 -0.000762817 -0.002870483 -0.001811200 0.001673840 -0.002490447 0.008267185 -0.001678524 -0.000979547 0.004829475 0.007685711 -0.004989524 0.005739462 0.003187074 0.001502704 0.003214199 -0.002301972 -0.012112793 -0.008723095 0.006758005 0.057955204 0.013343386 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -608.081783411398 -608.081841200690 -0.000057789293 -608.081837366135 0.000003834555 -608.081842008399 -0.000004642264 -608.081809996828 0.000032011572 -608.081809638507 0.000000358321 -608.081810151263 -0.000000512756 -608.081810153334 -0.000000002071 -608.081810177715 -0.000000024381 -608.081810178621 -0.000000000906 -608.081810178635 -0.000000000014 -608.081810178648 -0.000000000013 -608.081810179 12 6.052485441032e+02 -2.859101616302e+03 9.257460954560e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942771. IVT= 87896 IEndB= 87896 NGot= 939524096 MDV= 875302726 LenX= 875302726 LenY= 875279785 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 O O O O O O O O O O O O O O O O O O O O O O O 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 -18.808546 -18.737481 -14.064543 -14.052252 -10.008329 -9.982523 -9.962643 -9.938005 -9.929098 -9.925902 -9.921172 -9.920524 -9.919471 -0.984548 -0.965845 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1.035956 1.055142 1.071086 1.094330 1.101684 1.133627 1.155497 1.184162 1.252228 1.275268 1.341386 1.375953 1.462407 1.688829 1.764549 22.255012 22.439617 22.485573 22.500414 22.556985 22.561275 22.643900 22.702852 22.767023 31.390943 31.479470 41.540841 41.556050 29.116408 29.117321 22.045051 22.048186 15.956944 15.957190 15.958261 15.956191 15.955020 15.953898 15.954539 15.954269 15.954424 2.543855 2.234251 2.428671 1.646299 1.957510 1.717631 1.635241 1.658061 1.726157 1.537917 1.633838 1.621979 1.210229 1.608075 1.557891 1.408903 1.173986 1.245250 1.288276 1.333271 1.231328 1.529260 1.798943 1.119620 2.008602 1.560332 1.579508 2.025399 1.660107 1.168767 1.840603 1.883121 1.895168 2.228522 1.785256 1.404301 1.770838 2.052684 1.873807 1.510378 1.229713 1.408038 1.888679 1.742054 1.609511 1.332771 1.524060 1.575790 1.545840 1.186595 1.431919 1.613306 1.626700 1.078314 1.388299 1.109723 2.031822 1.455335 1.609075 1.603172 1.444708 1.667807 1.765843 1.639981 1.537637 1.322754 1.710165 1.435327 1.622609 2.057125 1.893560 1.921096 1.479615 1.703969 1.714021 1.916157 1.964180 1.840996 2.093714 2.466498 2.112142 1.850426 2.636602 2.587850 2.579246 2.265516 2.243017 2.127122 2.520208 2.725040 2.487767 2.140457 2.147010 2.684186 2.584472 2.604917 2.595861 2.608029 2.675158 2.822097 2.697259 2.653851 2.743558 2.826535 2.791977 2.758756 2.726520 2.733948 3.057344 2.533544 2.726248 2.690413 2.891640 2.820345 2.667958 2.739155 2.568642 3.751430 2.702162 2.749424 3.845762 2.963709 5.148287 5.380376 57.411488 57.401155 57.408971 57.390777 57.405154 57.402914 57.390840 57.398102 57.382376 80.093459 80.050938 105.841802 105.844769 6.052485441032D+02 PT880S Sun Mar 4 08:50:34 2018 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 O O N N C C C C C C C C C H H H H H H H H H H -0.254027 -0.160551 -0.409532 0.155713 0.256255 0.338657 -0.380172 -0.360991 -0.358681 -0.354607 0.136348 -0.540315 -0.531054 0.256774 0.257040 0.251743 0.261839 0.293775 0.227754 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.80855 -18.73748 -14.06454 -14.05225 -10.00833 -9.98252 -9.96264 -9.93801 -9.92910 -9.92590 -9.92117 -9.92052 -9.91947 -0.98455 -0.96585 -0.92107 -0.79629 -0.77552 -0.70630 -0.69499 -0.65358 -0.60482 -0.56854 -0.55965 -0.53911 -0.50182 -0.48317 -0.46499 -0.43845 -0.42577 -0.41609 -0.40023 -0.39513 -0.39061 -0.38122 -0.37028 -0.35358 -0.34404 -0.32901 -0.32181 -0.29269 -0.28539 -0.24497 -0.23576 -0.22013 -0.21078 -0.20297 -0.08277 -0.05430 -0.04760 0.01299 0.02985 0.04725 0.08119 0.08728 0.09682 0.10145 0.11397 0.13002 0.14706 0.15054 0.15571 0.15803 0.16661 0.17998 0.19059 0.19762 0.21345 0.21998 0.23806 0.25689 0.25970 0.27077 0.27834 0.28175 0.28730 0.28930 0.30477 0.30565 0.32659 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-0.06904 -0.00156 -0.00726 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 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 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|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 1.13233 0.85936 0.94623 0.90003 0.97122 1.16094 1.29664 0.16643 0.35673 0.46994 1.13254 0.85915 0.97761 0.85604 1.30663 1.04871 1.01524 0.43048 0.23655 0.36396 1.15922 0.83105 0.83387 0.73600 0.90650 1.00584 1.17148 0.11395 0.20518 0.45349 1.15998 0.83017 0.91576 0.73448 0.84057 1.15012 0.85675 -0.06867 0.18492 0.25290 1.17432 0.81397 0.74988 0.46722 0.89421 0.91042 0.81377 -0.05582 -0.24764 0.21686 1.17450 0.81403 0.78044 0.30906 0.77473 0.94506 0.80114 -0.05288 -0.06836 0.18599 1.17441 0.81397 0.75381 0.58733 0.91492 0.94969 0.73761 0.05726 0.16203 0.21124 1.17439 0.81405 0.75096 0.55356 0.92697 0.91456 0.76839 0.11347 0.06816 0.24120 1.17431 0.81413 0.74653 0.53117 0.93157 0.90437 0.80351 0.07254 0.08774 0.27796 1.17434 0.81410 0.74942 0.54572 0.91136 0.92671 0.79067 0.04765 0.16456 0.23891 1.17453 0.81402 0.79097 0.22992 0.90147 0.84200 0.74557 0.10421 0.04472 0.16722 1.17435 0.81431 0.74880 0.68985 0.82543 0.85009 0.95952 0.14717 0.14490 0.18294 1.17440 0.81451 0.77612 0.54530 0.94066 0.88407 0.78780 0.15597 0.17863 0.24904 0.50940 0.21783 0.51692 0.26297 0.51479 0.23832 0.51101 0.23420 0.49383 0.22322 0.51128 0.26166 0.51139 0.26299 0.51258 0.23859 0.50957 0.24950 0.51012 0.29491 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 O O N N C C C C C C C C C H H H H H H H H H H -0.259854 -0.226901 -0.416563 0.143024 0.262798 0.336301 -0.362248 -0.325706 -0.343826 -0.363446 0.185384 -0.537384 -0.506491 0.272770 0.220112 0.246898 0.254789 0.282944 0.227054 0.225618 0.248831 0.240929 0.194968 0.00000 -1.40240335e+00 -1.37872324e+00 5.90096097e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.5646 -3.5044 1.4999 5.2188 -62.0186 -74.8321 -78.9172 -22.3726 1.5135 1.7418 9.9041 -2.9095 -6.9946 -22.3726 1.5135 1.7418 -57.9490 -14.2423 -8.1852 -5.5202 -22.4025 19.1156 -0.6366 2.5059 1.2619 -4.2218 -3230.5555 -541.2831 -113.4183 -245.5652 9.9579 1.4952 5.6632 0.9562 -7.1059 -762.2139 -707.2810 -115.2661 -8.7664 17.5898 17.5335 0 -608.0818102 6.092E-9 8.169E-5 7.3634217,-2.1631342,-5.2002874,-16.6334586,1.1252604,1.2950154 C01 [X(C9H10N2O2)] -1.4024034 -1.3787232 0.5900961 @ 0.000045028 -0.000005275 -0.000002944 -0.000082198 -0.000117124 -0.000000594 -0.000075011 0.000045550 0.000072814 -0.000034069 -0.000038738 0.000007449 0.000047796 -0.000177262 -0.000087920 -0.000077047 -0.000091507 -0.000015759 -0.000030556 0.000029601 0.000068067 0.000086350 0.000111193 0.000039521 0.000085541 0.000049208 -0.000019901 -0.000000093 0.000058174 0.000007481 0.000060698 0.000184421 0.000046600 -0.000068840 0.000008536 0.000011743 0.000058926 -0.000048185 -0.000450433 -0.000008831 -0.000003519 -0.000020180 -0.000000584 -0.000034389 0.000000490 0.000007499 0.000004325 0.000007808 0.000005771 -0.000006310 -0.000006047 -0.000015967 -0.000014874 -0.000015744 0.000004854 0.000001254 0.000002454 0.000007228 0.000002943 -0.000001546 -0.000000037 0.000004540 0.000002135 -0.000002111 0.000040431 0.000221330 -0.000014347 -0.000002993 0.000133177 168.10849999999994 AuxInfo=1/0/N:13,12,7,8,9,10,5,6,11,4,3,2,1/E:(3,4)(5,6)/CRV:1.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,12.1/rA:23OO1NN2C3C3C3C3C3C3C3CC3HHHHHHHHHH/rB:;;s3;;s1;s5;s5;s6s7;s6s8;s2s3s5;s1;s4;s7;s8;s9;s10;s3;s12;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000266168 EM64L-G09RevD.01 4-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C9H10N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 168.10849999999994 0 1 AuxInfo=1/0/N:13,12,7,8,9,10,5,6,11,4,3,2,1/E:(3,4)(5,6)/CRV:1.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,12.1/rA:23OO1NN2C3C3C3C3C3C3C3CC3HHHHHHHHHH/rB:;;s3;;s1;s5;s5;s6s7;s6s8;s2s3s5;s1;s4;s7;s8;s9;s10;s3;s12;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20645.inp" -scrdir="/scratch/" chk=000266168-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 000266168 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 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 (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| 0.000446 0.000083 0.010753 0.002249 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.748135e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 720.0251794956 150 352 150 47 47 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 23 23 23 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 0 168.10849999999994 AuxInfo=1/0/N:13,12,7,8,9,10,5,6,11,4,3,2,1/E:(3,4)(5,6)/CRV:1.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,12.1/rA:23OO1NN2C3C3C3C3C3C3C3CC3HHHHHHHHHH/rB:;;s3;;s1;s5;s5;s6s7;s6s8;s2s3s5;s1;s4;s7;s8;s9;s10;s3;s12;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.480947 0.000000 6.480271 2.350732 0.000000 7.853002 2.805697 1.382774 0.000000 4.235803 2.427299 2.451586 3.745145 0.000000 1.397435 5.097230 5.134408 6.497428 2.841633 0.000000 3.752769 2.867892 3.708092 4.897128 1.416837 2.440324 0.000000 3.677942 3.706898 2.930918 4.289035 1.424454 2.443519 2.441294 0.000000 2.494888 4.267581 4.890609 6.167390 2.463423 1.419330 1.408022 2.829701 0.000000 2.378799 4.869270 4.321081 5.687700 2.460119 1.419083 2.820070 1.404145 2.458921 0.000000 5.737155 1.259570 1.415427 2.428811 1.502074 4.341744 2.492567 2.587374 3.806930 3.863695 0.000000 1.467489 7.149027 7.523854 8.870179 5.147823 2.453430 4.299408 4.895302 2.892498 3.726291 6.603832 0.000000 8.644272 4.106131 2.304353 1.308594 4.752314 7.345811 5.995461 5.018460 7.183482 6.380065 3.604415 9.760058 0.000000 4.665014 2.521015 3.994490 4.978393 2.158660 3.440146 1.095016 3.425011 2.180533 3.914738 2.643314 4.974546 6.173875 0.000000 4.528943 4.059412 2.676387 3.919366 2.199966 3.425301 3.445234 1.096707 3.925116 2.150682 2.850795 5.843907 4.425455 4.342085 0.000000 2.788734 4.909625 5.835264 7.056663 3.446535 2.194918 2.166832 3.923325 1.093726 3.457294 4.659395 2.591468 8.123302 2.505194 5.018661 0.000000 2.556265 5.841354 5.009348 6.338616 3.460148 2.166673 3.913528 2.185433 3.439500 1.093911 4.767767 4.020849 6.871506 5.008189 2.493854 4.349743 0.000000 6.145985 3.250641 1.031065 2.101539 2.582894 4.885318 3.927922 2.574335 4.903893 3.891403 2.117451 7.305358 2.527748 4.436090 2.095343 5.918006 4.422673 0.000000 2.133520 6.977254 7.637446 8.936210 5.196658 2.774235 4.221770 5.118932 2.877406 4.087608 6.584633 1.106710 9.920535 4.764685 6.100567 2.388295 4.504776 7.550970 0.000000 2.134130 7.086004 7.538239 8.862436 5.205744 2.781674 4.230630 5.135510 2.882169 4.105094 6.598031 1.106828 9.760052 4.777314 6.135442 2.386462 4.532618 7.342782 1.810753 0.000000 2.049011 8.202671 8.451728 9.815101 6.123597 3.325773 5.363616 5.711817 3.963302 4.427204 7.603520 1.099435 10.648387 6.069689 6.577269 3.685528 4.479681 8.156820 1.804765 1.804608 0.000000 9.707500 4.756170 3.288766 2.048026 5.733470 8.393335 6.925059 6.075982 8.166207 7.449868 4.474235 10.799774 1.093695 6.999595 5.483354 9.073942 7.946484 3.615469 10.922886 10.787833 11.705243 0.000000 8.442096 4.772870 2.607713 2.145247 4.893028 7.226508 6.208985 4.870156 7.258937 6.140244 4.019154 9.644760 1.107189 6.551446 4.139045 8.252313 6.485327 2.366434 9.913419 9.663775 10.462172 1.889145 0.000000 C9H10N2O2 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 0 168.10849999999994 AuxInfo=1/0/N:13,12,7,8,9,10,5,6,11,4,3,2,1/E:(3,4)(5,6)/CRV:1.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,12.1/rA:23OO1NN2C3C3C3C3C3C3C3CC3HHHHHHHHHH/rB:;;s3;;s1;s5;s5;s6s7;s6s8;s2s3s5;s1;s4;s7;s8;s9;s10;s3;s12;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; 2.5767472 0.3272358 0.2937617 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= 4851 NPrTT= 25056 LenC2= 4370 LenP2D= 14999. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 6.69D-04 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 146 147 147 147 147 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -607.857734316285 -607.668692816616 0.189041499669 -608.014762250635 -0.346069434020 -608.065497507137 -0.050735256502 -608.076292087995 -0.010794580857 -608.081280716758 -0.004988628764 -608.081834272145 -0.000553555386 -608.081852413311 -0.000018141166 -608.081858963133 -0.000006549821 -608.081812199353 0.000046763780 -608.081811649168 0.000000550185 -608.081812388837 -0.000000739669 -608.081812400809 -0.000000011972 -608.081812425346 -0.000000024537 -608.081812426963 -0.000000001618 -608.081812427004 -0.000000000041 -608.081812427022 -0.000000000018 -608.081812427019 0.000000000003 -608.081812427 18 6.052485239032e+02 -2.859101595544e+03 9.257460797180e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=65943019. IVT= 88144 IEndB= 88144 NGot= 939524096 MDV= 875302478 LenX= 875302478 LenY= 875279537 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= 11325 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 939523712 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=65861807. 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 6.72D-15 1.39D-09 XBig12= 5.02D+02 1.46D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 6.72D-15 1.39D-09 XBig12= 1.27D+02 2.64D+00. 69 vectors produced by pass 2 Test12= 6.72D-15 1.39D-09 XBig12= 7.44D-01 1.64D-01. 69 vectors produced by pass 3 Test12= 6.72D-15 1.39D-09 XBig12= 2.76D-04 1.66D-03. 48 vectors produced by pass 4 Test12= 6.72D-15 1.39D-09 XBig12= 4.07D-08 4.32D-05. 8 vectors produced by pass 5 Test12= 6.72D-15 1.39D-09 XBig12= 3.75D-12 2.21D-07. 2 vectors produced by pass 6 Test12= 6.72D-15 1.39D-09 XBig12= 7.19D-16 2.86D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 334 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 132.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 222.279 -11.227 118.672 0.595 -0.424 55.700 373.011 -9.956 275.211 0.197 -3.528 85.834 (Enter /mnt/data/applications/G09/g09/l716.exe) PT802.400S Sun Mar 4 08:54:49 2018 -18.80854 -18.73748 -14.06454 -14.05225 -10.00833 -9.98252 -9.96264 -9.93801 -9.92910 -9.92590 -9.92118 -9.92053 -9.91947 -0.98455 -0.96584 -0.92107 -0.79630 -0.77552 -0.70629 -0.69499 -0.65359 -0.60482 -0.56854 -0.55965 -0.53911 -0.50182 -0.48317 -0.46499 -0.43845 -0.42577 -0.41609 -0.40023 -0.39513 -0.39061 -0.38122 -0.37028 -0.35358 -0.34404 -0.32901 -0.32181 -0.29269 -0.28539 -0.24497 -0.23576 -0.22013 -0.21078 -0.20297 -0.08277 -0.05430 -0.04760 0.01299 0.02984 0.04725 0.08119 0.08727 0.09682 0.10145 0.11397 0.13002 0.14706 0.15054 0.15571 0.15803 0.16661 0.17998 0.19059 0.19762 0.21345 0.21998 0.23806 0.25689 0.25970 0.27077 0.27833 0.28175 0.28729 0.28930 0.30476 0.30565 0.32659 0.33254 0.35475 0.35769 0.36894 0.37680 0.39257 0.39615 0.40800 0.40997 0.41783 0.42373 0.43416 0.44735 0.46539 0.48700 0.49429 0.51711 0.52244 0.54214 0.58221 0.58331 0.60376 0.61236 0.62838 0.65203 0.68696 0.71316 0.73136 0.75239 0.77184 0.78011 0.81431 0.84343 0.86113 0.86939 0.90194 0.93153 0.94948 0.97314 0.97993 1.01338 1.03307 1.03595 1.05514 1.07109 1.09433 1.10169 1.13363 1.15550 1.18416 1.25224 1.27527 1.34139 1.37596 1.46241 1.68882 1.76455 22.25501 22.43962 22.48557 22.50041 22.55698 22.56127 22.64390 22.70285 22.76702 31.39094 31.47947 41.54084 41.55605 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 O O N N C C C C C C C C C H H H H H H H H H H -0.259860 -0.226913 -0.416544 0.143017 0.262845 0.336368 -0.362266 -0.325711 -0.343887 -0.363455 0.185374 -0.537378 -0.506512 0.272775 0.220107 0.246909 0.254787 0.282942 0.227053 0.225615 0.248829 0.240930 0.194976 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O N N C C C C C C C C C -0.259860 -0.226913 -0.133602 0.143017 0.262845 0.336368 -0.089491 -0.105604 -0.096978 -0.108668 0.185374 0.164119 -0.070606 0.00000 -1.37132075e+00 -1.40095363e+00 6.10419586e-01 2.22278947e+02 -1.12267064e+01 1.18671833e+02 5.94674870e-01 -4.24252024e-01 5.57002243e+01 -11.2616 -0.0006 -0.0005 -0.0004 1.9048 7.1427 37.8108 73.4165 91.9796 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 37.7886 73.4115 91.9717 113.6472 153.2549 167.9181 197.9677 227.6929 269.9916 309.0928 309.2452 400.9859 414.8106 454.8314 493.7364 526.9788 589.0233 613.5860 631.3510 680.1099 753.6370 758.4385 769.7019 821.5068 842.5846 872.6212 951.0281 953.6340 974.2975 979.1104 984.7697 1004.4716 1112.5323 1113.1003 1123.3374 1158.1244 1160.2590 1177.7114 1239.4177 1243.2146 1303.4172 1372.0692 1424.1275 1432.4344 1438.5941 1468.4016 1472.2102 1490.8867 1506.5030 1571.2072 1583.6374 1615.7396 1627.5747 2967.1918 2987.1543 3058.4608 3121.4611 3131.3834 3150.9947 3168.9796 3172.3039 3187.9807 3385.0823 4.0062 4.0652 4.3472 3.6649 3.4364 3.7236 3.6873 1.2005 4.8297 6.4979 4.5464 5.5751 2.9598 3.8586 3.3708 3.2840 6.0918 1.3549 3.2918 4.0233 2.8288 1.6639 5.6040 1.2691 1.7542 6.2735 1.4433 1.3870 3.0855 1.5738 7.7921 2.5830 1.2731 1.6410 2.3480 1.3480 1.5688 1.2557 2.8719 3.3600 1.2828 5.1168 3.7174 1.2956 1.2269 1.0508 1.0765 1.7217 2.1502 7.2860 4.3569 6.6794 7.7719 1.0327 1.0669 1.1043 1.0895 1.1000 1.0881 1.0947 1.0959 1.1039 1.0751 0.0034 0.0129 0.0217 0.0279 0.0476 0.0619 0.0851 0.0367 0.2074 0.3658 0.2562 0.5282 0.3001 0.4703 0.4841 0.5373 1.2453 0.3005 0.7731 1.0965 0.9466 0.5639 1.9561 0.5046 0.7338 2.8145 0.7691 0.7432 1.7257 0.8889 4.4522 1.5355 0.9284 1.1979 1.7457 1.0652 1.2443 1.0261 2.5993 3.0597 1.2840 5.6755 4.4421 1.5663 1.4961 1.3349 1.3746 2.2548 2.8753 10.5976 6.4378 10.2738 12.1299 5.3567 5.6088 6.0862 6.2547 6.3548 6.3650 6.4770 6.4981 6.6099 7.2581 6.1743 5.4313 4.2081 14.6156 9.1814 1.5474 3.2803 0.4604 2.0676 0.9465 2.2395 2.2150 0.1440 9.0813 1.9761 8.7862 36.8295 77.7422 18.2255 20.1184 10.0972 7.9594 3.5064 3.0229 61.4224 36.0923 3.9000 83.8977 1.8021 8.6898 40.0680 13.9808 4.7480 111.4977 67.0710 8.3370 56.9293 184.6576 62.5824 434.7689 0.3073 7.7345 13.4622 28.4835 15.2569 16.7135 58.0484 202.0554 46.0320 3.3029 59.6271 240.6168 123.1135 67.0200 40.6170 43.4292 18.1120 22.2551 1.6787 8.2667 7.9397 8.8237 9.6360 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.02 0.01 -0.02 -0.03 0.01 0.16 0.03 -0.01 -0.03 0.02 0.03 -0.09 0.00 -0.03 0.10 -0.01 0.00 0.03 -0.01 0.00 -0.03 0.00 -0.04 0.21 -0.01 0.01 -0.07 0.00 -0.03 0.18 0.00 -0.01 0.09 -0.03 0.05 -0.23 0.06 0.01 -0.24 0.00 0.01 -0.10 0.00 -0.08 0.32 -0.01 0.03 -0.18 0.00 -0.05 0.27 0.07 -0.05 -0.10 0.06 -0.04 -0.31 -0.11 0.16 -0.27 -0.03 0.06 -0.25 0.05 0.04 -0.29 0.10 -0.03 -0.33 0.00 -0.01 0.06 0.02 0.04 0.22 0.00 -0.02 -0.07 0.00 0.02 0.12 0.00 0.01 -0.11 0.00 0.01 -0.06 -0.01 0.03 -0.24 0.00 -0.01 -0.01 -0.01 0.03 -0.23 0.00 -0.01 0.01 0.00 0.01 0.02 0.02 -0.03 0.21 -0.02 -0.04 -0.01 0.00 0.04 -0.33 -0.01 -0.04 0.07 -0.01 0.05 -0.32 0.00 -0.03 0.12 -0.01 -0.09 -0.29 -0.16 -0.07 0.17 0.19 0.02 0.17 0.03 -0.06 0.42 -0.01 0.00 0.15 -0.04 -0.12 -0.27 0.07 -0.09 0.01 0.06 0.10 -0.03 -0.06 0.08 0.11 -0.04 -0.13 -0.05 0.01 0.14 0.02 0.04 0.00 0.01 -0.04 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