Gaussian 09 GINC-KIMIK2019 CBGUSER 000088730 EM64L-G09RevD.01 15-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 186.14519999999993 0 1 AuxInfo=1/0/N:13,15,14,12,11,9,10,7,8,5,3,6,4,2,1/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:28ONC3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHH/rB:;s1;s1;;s2s4;s3;s3;s5s7;s5s8;s4;s6;s5;s11;s12s14;s7;s8;s9;s10;s11;s12;s13;s13;s13;s14;s15;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11507.inp" -scrdir="/scratch/" chk=000088730.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000088730 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 2 2 3 3 4 4 5 5 5 6 7 7 8 8 9 10 11 11 12 12 13 13 13 14 14 15 3 4 6 27 28 7 8 6 11 9 10 13 12 9 16 10 17 18 19 14 20 15 21 22 23 24 15 25 26 1.361 1.3848 1.4119 1.0112 1.0114 1.395 1.3951 1.384 1.3844 1.3948 1.3949 1.4911 1.3949 1.3948 1.0866 1.3949 1.0865 1.0867 1.0868 1.3949 1.0862 1.395 1.087 1.0953 1.0952 1.0946 1.3948 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 3 6 6 27 1 1 7 1 1 6 9 9 10 2 2 4 3 3 9 3 3 10 5 5 7 5 5 8 4 4 14 6 6 15 5 5 5 22 22 23 11 11 15 12 12 14 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 4 27 28 28 7 8 8 6 11 11 10 13 13 4 12 12 9 16 16 10 17 17 7 18 18 8 19 19 14 20 20 15 21 21 22 23 24 23 24 24 15 25 25 14 26 26 117.6914 120.162 119.7598 120.0762 119.9865 120.0216 119.9919 120.1269 118.3152 121.5579 120.0073 119.9916 120.0011 121.3807 119.4001 119.2193 120.0139 120.3104 119.6756 119.9927 121.6486 118.3491 119.991 120.6994 119.3095 120.0031 120.6723 119.3245 119.2226 121.5866 119.1872 120.0037 120.7428 119.2535 111.1486 111.1627 110.0715 106.9818 108.6875 108.6868 119.9966 120.0087 119.9945 119.9999 120.0036 119.9966 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 4 4 3 3 27 27 28 28 1 1 8 8 1 1 7 7 1 1 11 11 1 1 6 6 10 10 13 13 9 9 13 13 9 9 9 10 10 10 2 2 4 4 3 3 16 16 3 3 17 17 4 4 20 20 6 6 21 21 11 11 25 25 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 14 14 14 14 3 3 4 4 6 6 6 6 7 7 7 7 8 8 8 8 6 6 6 6 11 11 11 11 9 9 9 9 10 10 10 10 13 13 13 13 13 13 12 12 12 12 9 9 9 9 10 10 10 10 14 14 14 14 15 15 15 15 15 15 15 15 7 8 6 11 4 12 4 12 9 16 9 16 10 17 10 17 2 12 2 12 14 20 14 20 7 18 7 18 8 19 8 19 22 23 24 22 23 24 15 21 15 21 5 18 5 18 5 19 5 19 15 25 15 25 14 26 14 26 12 26 12 26 -135.0008 44.9894 -120.0149 60.0097 179.8158 -0.1881 0.3277 -179.6762 179.9932 0.055 0.0029 -179.9352 -179.9943 1.1503 -0.0041 -178.8595 0.001 -179.9951 179.9756 -0.0204 -179.9982 0.7006 0.0267 -179.2745 0.0011 179.8739 -179.9906 -0.1179 -0.0023 179.8731 179.9895 -0.1352 -149.4478 -30.3985 90.081 30.5604 149.6098 -89.9108 -179.9842 -0.0023 0.012 179.9938 -0.0015 -179.876 179.9371 0.0626 0.0038 -179.8733 178.8966 -0.9804 -0.0245 -179.8492 179.2937 -0.531 -0.0103 179.9622 -179.9924 -0.0199 0.0166 -179.9559 179.8413 -0.1312 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 147 168 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= 6786 NPrTT= 34807 LenC2= 6233 LenP2D= 21115. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 5.91D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 147 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00716 0.01427 0.01529 0.01571 0.01638 0.01935 0.02022 0.02155 0.02156 0.02156 0.02156 0.02157 0.02157 0.02157 0.02158 0.02165 0.02170 0.02189 0.02202 0.02233 0.02273 0.02389 0.02628 0.07179 0.07256 0.15226 0.15838 0.15951 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16014 0.16020 0.16050 0.16157 0.20166 0.21907 0.22050 0.22539 0.23240 0.24096 0.24599 0.24818 0.24964 0.25008 0.28604 0.33890 0.34210 0.34253 0.34341 0.35162 0.35187 0.35193 0.35229 0.35249 0.35270 0.35297 0.35434 0.40658 0.42224 0.42526 0.42882 0.43497 0.44522 0.45743 0.45787 0.46405 0.46458 0.46496 0.46609 0.47060 0.47418 0.48910 0.49999 0.53464 RFO step: Lambda=-8.14282493D-08. 1 2 3 0.00104562 0.00000103 0.00000000 0.00000059 0.00000016 0.00000016 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 2.68271 2.69808 2.62790 1.91721 1.92087 2.66807 2.67096 2.69737 2.65597 2.68255 2.68076 2.87135 2.68945 2.66606 2.06801 2.66897 2.06765 2.07264 2.07292 2.67417 2.06945 2.66676 2.07265 2.08719 2.08715 2.09315 2.67392 2.06816 2.07065 2.10772 2.11356 2.07578 2.09245 2.02139 2.15607 2.10391 2.00156 2.15213 2.12607 2.05558 2.11323 2.11425 2.08309 2.14652 2.05357 2.08486 2.07810 2.12022 2.07772 2.10169 2.10373 2.11926 2.08492 2.07900 2.12499 2.08377 2.07441 2.09010 2.08638 2.10671 2.10614 2.08016 2.09689 1.94661 1.94612 1.94171 1.88326 1.87120 1.87124 2.08304 2.09390 2.10621 2.10724 2.08231 2.09362 -2.73688 0.46931 -2.41449 0.81466 -3.12683 0.01365 -0.04203 3.09845 -3.08166 0.05610 -0.00258 3.13518 3.07992 -0.05122 0.00585 -3.12529 0.06701 -3.07352 3.12249 -0.01804 3.07115 -0.06810 0.02320 -3.11604 0.01233 -3.13336 -3.11211 0.02539 -0.00897 3.12660 3.11546 -0.03217 -2.63597 -0.52923 1.55885 0.52336 2.63009 -1.56500 -3.13804 0.00457 0.00245 -3.13813 -0.00675 3.13892 3.13876 0.00125 0.00007 -3.13552 3.13120 -0.00439 -0.01235 3.13780 3.12686 -0.00617 0.00780 -3.13887 -3.13483 0.00170 -0.00288 -3.13937 3.13008 -0.00641 -0.00003 -0.00001 -0.00004 0.00000 0.00001 0.00000 0.00004 0.00007 0.00002 0.00001 0.00003 -0.00001 0.00002 -0.00002 0.00001 -0.00004 0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00004 0.00004 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00004 -0.00003 0.00000 0.00000 0.00001 0.00000 -0.00003 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00004 0.00003 0.00001 -0.00003 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00003 0.00003 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00025 -0.00017 -0.00006 0.00002 -0.00001 0.00005 0.00009 0.00007 0.00006 0.00004 0.00002 0.00000 0.00005 -0.00004 0.00003 -0.00003 0.00003 0.00003 0.00003 -0.00004 0.00004 -0.00002 0.00002 0.00003 0.00003 0.00003 0.00005 0.00001 0.00002 0.00005 0.00002 0.00003 -0.00002 0.00014 -0.00006 -0.00011 0.00003 0.00003 -0.00006 -0.00005 -0.00001 0.00006 -0.00009 0.00007 0.00001 0.00002 -0.00005 0.00002 0.00008 -0.00010 0.00002 0.00006 -0.00005 -0.00001 0.00000 0.00003 -0.00003 0.00005 -0.00014 0.00009 0.00000 -0.00009 0.00009 -0.00006 -0.00003 0.00000 0.00009 0.00000 0.00000 -0.00001 -0.00004 0.00005 0.00001 -0.00002 0.00000 0.00016 0.00059 -0.00032 -0.00031 -0.00018 -0.00030 0.00029 0.00017 0.00040 0.00034 -0.00001 -0.00007 -0.00031 -0.00060 0.00012 -0.00016 -0.00004 0.00007 -0.00004 0.00007 -0.00004 -0.00021 -0.00004 -0.00021 0.00008 -0.00005 0.00005 -0.00008 0.00003 -0.00006 0.00006 -0.00003 -0.00056 -0.00050 -0.00052 -0.00059 -0.00053 -0.00056 0.00006 0.00011 -0.00006 0.00000 -0.00009 0.00004 -0.00003 0.00010 -0.00013 -0.00004 0.00015 0.00024 0.00000 0.00004 0.00017 0.00021 0.00002 -0.00001 -0.00004 -0.00007 0.00001 0.00005 -0.00003 0.00000 -0.00010 -0.00004 -0.00003 0.00000 0.00001 0.00001 0.00004 0.00011 0.00002 0.00001 0.00003 -0.00001 0.00001 -0.00002 0.00001 -0.00005 0.00001 0.00001 0.00000 -0.00002 0.00001 -0.00003 0.00000 -0.00002 -0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00016 0.00013 -0.00004 -0.00006 0.00001 0.00002 -0.00001 -0.00017 0.00015 0.00001 -0.00004 -0.00001 0.00005 0.00001 0.00007 -0.00008 -0.00001 -0.00003 0.00003 -0.00001 -0.00010 0.00011 0.00003 -0.00004 0.00001 0.00003 -0.00003 0.00000 0.00002 -0.00012 0.00010 0.00005 -0.00011 0.00006 0.00003 -0.00001 0.00000 0.00005 -0.00003 -0.00005 -0.00002 0.00003 -0.00001 0.00002 0.00000 -0.00002 0.00116 0.00073 -0.00131 -0.00127 -0.00059 -0.00052 -0.00001 0.00006 -0.00030 -0.00016 0.00012 0.00025 0.00004 0.00025 -0.00041 -0.00020 -0.00004 -0.00011 -0.00008 -0.00014 -0.00001 0.00005 0.00004 0.00011 -0.00039 -0.00004 -0.00027 0.00008 0.00008 0.00015 -0.00004 0.00003 -0.00182 -0.00174 -0.00181 -0.00170 -0.00162 -0.00168 0.00009 0.00003 0.00016 0.00010 0.00029 -0.00006 0.00016 -0.00019 0.00031 0.00024 0.00010 0.00003 0.00004 0.00003 -0.00002 -0.00003 -0.00007 -0.00006 -0.00002 0.00000 -0.00003 -0.00005 -0.00002 -0.00003 -0.00035 -0.00020 -0.00009 0.00002 0.00001 0.00006 0.00014 0.00018 0.00008 0.00005 0.00005 -0.00001 0.00006 -0.00006 0.00003 -0.00008 0.00004 0.00004 0.00003 -0.00006 0.00005 -0.00005 0.00002 0.00000 0.00001 0.00004 0.00003 0.00000 0.00002 0.00022 0.00014 0.00000 -0.00009 0.00016 -0.00004 -0.00011 -0.00014 0.00018 -0.00005 -0.00009 -0.00002 0.00011 -0.00007 0.00014 -0.00007 0.00002 -0.00007 0.00005 0.00007 -0.00020 0.00013 0.00009 -0.00009 0.00000 0.00003 0.00001 -0.00004 0.00007 -0.00025 0.00019 0.00005 -0.00019 0.00015 -0.00003 -0.00004 0.00001 0.00014 -0.00002 -0.00005 -0.00004 0.00000 0.00004 0.00004 -0.00002 -0.00002 0.00132 0.00132 -0.00163 -0.00158 -0.00077 -0.00082 0.00028 0.00023 0.00010 0.00017 0.00010 0.00018 -0.00028 -0.00035 -0.00029 -0.00036 -0.00009 -0.00004 -0.00012 -0.00007 -0.00005 -0.00016 0.00000 -0.00011 -0.00031 -0.00008 -0.00022 0.00001 0.00012 0.00009 0.00003 0.00000 -0.00238 -0.00225 -0.00233 -0.00228 -0.00215 -0.00224 0.00015 0.00015 0.00010 0.00009 0.00020 -0.00002 0.00013 -0.00010 0.00018 0.00020 0.00025 0.00027 0.00004 0.00007 0.00015 0.00018 -0.00006 -0.00007 -0.00005 -0.00007 -0.00002 0.00000 -0.00004 -0.00003 2.68236 2.69787 2.62781 1.91723 1.92088 2.66813 2.67109 2.69755 2.65605 2.68261 2.68082 2.87134 2.68951 2.66600 2.06804 2.66889 2.06770 2.07269 2.07295 2.67411 2.06950 2.66671 2.07267 2.08719 2.08716 2.09319 2.67396 2.06816 2.07068 2.10794 2.11370 2.07578 2.09236 2.02155 2.15602 2.10380 2.00143 2.15231 2.12602 2.05548 2.11321 2.11436 2.08302 2.14666 2.05351 2.08487 2.07803 2.12028 2.07779 2.10149 2.10386 2.11935 2.08484 2.07900 2.12502 2.08378 2.07437 2.09016 2.08613 2.10689 2.10619 2.07996 2.09703 1.94657 1.94608 1.94171 1.88340 1.87118 1.87119 2.08300 2.09390 2.10625 2.10728 2.08229 2.09360 -2.73555 0.47063 -2.41612 0.81308 -3.12759 0.01282 -0.04174 3.09868 -3.08156 0.05627 -0.00248 3.13536 3.07965 -0.05157 0.00556 -3.12566 0.06692 -3.07356 3.12237 -0.01811 3.07110 -0.06826 0.02320 -3.11615 0.01202 -3.13344 -3.11233 0.02540 -0.00885 3.12669 3.11548 -0.03216 -2.63835 -0.53148 1.55652 0.52107 2.62794 -1.56724 -3.13789 0.00472 0.00255 -3.13803 -0.00655 3.13890 3.13889 0.00116 0.00025 -3.13532 3.13145 -0.00412 -0.01231 3.13787 3.12701 -0.00599 0.00774 -3.13894 -3.13488 0.00163 -0.00290 -3.13937 3.13004 -0.00643 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000066 0.000015 0.004690 0.001046 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.893118e-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 R29 1 1 2 2 2 3 3 4 4 5 5 5 6 7 7 8 8 9 10 11 11 12 12 13 13 13 14 14 15 3 4 6 27 28 7 8 6 11 9 10 13 12 9 16 10 17 18 19 14 20 15 21 22 23 24 15 25 26 1.4196 1.4278 1.3906 1.0145 1.0165 1.4119 1.4134 1.4274 1.4055 1.4195 1.4186 1.5195 1.4232 1.4108 1.0943 1.4124 1.0942 1.0968 1.0969 1.4151 1.0951 1.4112 1.0968 1.1045 1.1045 1.1076 1.415 1.0944 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 3 6 6 27 1 1 7 1 1 6 9 9 10 2 2 4 3 3 9 3 3 10 5 5 7 5 5 8 4 4 14 6 6 15 5 5 5 22 22 23 11 11 15 12 12 14 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 4 27 28 28 7 8 8 6 11 11 10 13 13 4 12 12 9 16 16 10 17 17 7 18 18 8 19 19 14 20 20 15 21 21 22 23 24 23 24 24 15 25 25 14 26 26 120.7635 121.0983 118.9333 119.8885 115.8172 123.5335 120.5452 114.6812 123.3077 121.8147 117.776 121.0792 121.1374 119.3524 122.9864 117.6611 119.4534 119.0663 121.4798 119.0444 120.418 120.5348 121.4244 119.4573 119.1179 121.7529 119.3914 118.8548 119.7537 119.5408 120.7054 120.6732 119.1841 120.1427 111.5325 111.5042 111.2516 107.9029 107.2117 107.2144 119.3493 119.9717 120.6772 120.736 119.3077 119.9556 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 4 4 3 3 27 27 28 28 1 1 8 8 1 1 7 7 1 1 11 11 1 1 6 6 10 10 13 13 9 9 13 13 9 9 9 10 10 10 2 2 4 4 3 3 16 16 3 3 17 17 4 4 20 20 6 6 21 21 11 11 25 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 14 14 14 3 3 4 4 6 6 6 6 7 7 7 7 8 8 8 8 6 6 6 6 11 11 11 11 9 9 9 9 10 10 10 10 13 13 13 13 13 13 12 12 12 12 9 9 9 9 10 10 10 10 14 14 14 14 15 15 15 15 15 15 15 7 8 6 11 4 12 4 12 9 16 9 16 10 17 10 17 2 12 2 12 14 20 14 20 7 18 7 18 8 19 8 19 22 23 24 22 23 24 15 21 15 21 5 18 5 18 5 19 5 19 15 25 15 25 14 26 14 26 12 26 12 -156.8115 26.8892 -138.3403 46.6766 -179.154 0.7818 -2.4079 177.5279 -176.5661 3.2144 -0.1478 179.6327 176.4667 -2.9346 0.3351 -179.0662 3.8394 -176.0998 178.9055 -1.0337 175.9639 -3.9017 1.3294 -178.5362 0.7063 -179.5283 -178.3105 1.4548 -0.5138 179.1407 178.5025 -1.843 -151.03 -30.3229 89.3157 29.9862 150.6933 -89.668 -179.7965 0.2618 0.1403 -179.8014 -0.387 179.8469 179.8379 0.0718 0.0041 -179.6522 179.4047 -0.2516 -0.7079 179.7828 179.1561 -0.3533 0.4466 -179.8438 -179.6122 0.0973 -0.1652 -179.8729 179.3406 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 186.14519999999993 AuxInfo=1/0/N:13,15,14,12,11,9,10,7,8,5,3,6,4,2,1/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:28ONC3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHH/rB:;s1;s1;;s2s4;s3;s3;s5s7;s5s8;s4;s6;s5;s11;s12s14;s7;s8;s9;s10;s11;s12;s13;s13;s13;s14;s15;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.814228 0.000000 1.361016 3.806563 0.000000 1.384812 2.437968 2.349850 0.000000 4.150825 6.288279 2.789809 4.948833 0.000000 2.399367 1.411864 3.418033 1.383969 5.950975 0.000000 2.386641 5.051345 1.394958 3.515404 2.415787 4.696295 0.000000 2.387147 3.998926 1.395054 2.858541 2.416107 3.630080 2.416122 0.000000 3.658527 6.167868 2.416182 4.673645 1.394823 5.824180 1.394814 2.790015 0.000000 3.658790 5.340209 2.416086 4.201891 1.394932 5.004328 2.789661 1.394904 2.416087 0.000000 2.377587 3.711446 2.935867 1.384393 5.126416 2.416068 3.847407 3.356704 4.861413 4.483080 0.000000 3.667471 2.423365 4.595016 2.397057 6.957659 1.394902 5.870502 4.627527 6.936179 5.921312 2.789686 0.000000 5.641883 7.701681 4.280867 6.404071 1.491058 7.381108 3.781272 3.781612 2.499604 2.499817 6.488568 8.329473 0.000000 3.653320 4.201752 4.248606 2.397422 6.266937 2.789940 5.216344 4.416310 6.150008 5.487815 1.394854 2.416062 7.549832 0.000000 4.152763 3.701849 4.929344 2.768067 7.095072 2.416168 6.086104 4.957606 7.075443 6.131823 2.415901 1.394996 8.404807 1.394835 0.000000 2.634617 5.349736 2.157936 3.813846 3.398359 5.015772 1.086633 3.402970 2.151056 3.876282 4.121259 6.205332 4.649212 5.507566 6.410454 0.000000 2.658285 3.429821 2.171904 2.692496 3.389195 3.082381 3.411463 1.086467 3.876044 2.136687 3.300836 3.932069 4.635520 4.105536 4.374827 4.316337 0.000000 4.530822 7.125414 3.396266 5.595605 2.162002 6.792541 2.147215 3.876689 1.086733 3.405556 5.708810 7.914530 2.718515 7.006527 8.007289 2.464782 4.962766 0.000000 4.531523 5.811381 3.396372 4.883669 2.161836 5.504988 3.876365 2.147479 3.405384 1.086758 5.128730 6.274687 2.718358 5.947259 6.473432 4.962996 2.443120 4.311191 0.000000 2.626704 4.597264 2.840503 2.161411 4.694965 3.405722 3.386985 3.413695 4.296414 4.317454 1.086216 3.875781 5.991114 2.145511 3.394684 3.593314 3.667139 5.025353 5.059823 0.000000 4.557398 2.660165 5.501922 3.389040 7.831630 2.162788 6.813622 5.445140 7.871304 6.721744 3.876663 1.087044 9.182585 3.396075 2.147032 7.155347 4.638100 8.869519 6.981958 4.962697 0.000000 6.123057 7.863029 4.786401 6.823305 2.145108 7.647174 4.522769 4.025842 3.361971 2.655800 7.007772 8.560949 1.095332 7.994891 8.718408 5.464431 4.701227 3.700541 2.470579 6.643508 9.329051 0.000000 6.123007 8.293029 4.786512 7.043086 2.145194 8.059014 4.025263 4.523576 2.655094 3.362715 7.188494 9.099073 1.095217 8.337801 9.223870 4.720486 5.451938 2.470533 3.700614 6.632597 9.962546 1.760680 0.000000 6.104623 8.254160 4.768597 6.719052 2.131119 7.763356 4.265129 4.264590 3.015591 3.014575 6.577799 8.591573 1.094602 7.537371 8.490425 5.090511 5.079033 3.136114 3.135225 5.980323 9.487003 1.779384 1.779282 0.000000 4.528941 5.287806 4.974461 3.383673 6.708569 3.876000 5.782023 5.117541 6.600158 6.026566 2.154169 3.400237 7.887623 1.086063 2.154001 6.046266 4.893058 7.379751 6.447915 2.467764 4.290832 8.382977 8.690877 7.726648 0.000000 5.238789 4.575327 5.987675 3.854105 8.041836 3.400347 7.135232 5.933222 8.082168 7.043675 3.400069 2.154222 9.298174 2.154003 1.086038 7.462964 5.290771 9.009761 7.292435 4.289327 2.469296 9.579033 10.158174 9.319266 2.480739 0.000000 3.825198 1.011186 4.785699 3.346503 7.172413 2.109621 6.044434 4.852045 7.127813 6.149223 4.521553 2.626921 8.548768 4.784897 4.015399 6.349947 4.157511 8.096993 6.509340 5.477279 2.430252 8.629580 9.162194 9.114077 5.855320 4.716002 0.000000 2.491733 1.011396 3.393552 2.651982 5.829208 2.105672 4.516383 3.723963 5.624025 5.009950 4.030710 3.336870 7.236677 4.790399 4.515757 4.778269 3.358547 6.533994 5.570593 4.748405 3.667505 7.411366 7.726349 7.885202 5.862148 5.460655 1.752280 0.000000 1.4155541 0.3225826 0.3078399 -9.90193 -9.89666 -9.89617 -9.89615 -9.89555 -9.89368 -9.89332 -9.89283 -9.88665 -9.88220 -1.00217 -0.83387 -0.78446 -0.76499 -0.70801 -0.68004 -0.67266 -0.66319 -0.61647 -0.56900 -0.55579 -0.54973 -0.52098 -0.49909 -0.47001 -0.45880 -0.43406 -0.41872 -0.40739 -0.40172 -0.39029 -0.38352 -0.37749 -0.37617 -0.36760 -0.34514 -0.33665 -0.32008 -0.31451 -0.30785 -0.30685 -0.29094 -0.26875 -0.26697 -0.22685 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22.80606 22.81068 31.50617 41.59424 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.78865 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6PY 6PZ 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13210 0.85960 0.92723 0.88984 0.98470 1.23424 1.29139 0.13602 0.41179 0.43959 1.15901 0.83144 0.80844 0.75725 1.04400 0.95482 1.15752 0.30491 0.22161 0.46067 1.17436 0.81398 0.77412 0.28110 0.80199 0.82806 0.94484 -0.04984 0.17988 -0.06305 1.17426 0.81395 0.76566 0.26280 0.81749 0.90612 0.88166 0.01913 0.03869 0.11318 1.17435 0.81404 0.75856 0.34922 0.90573 0.78497 0.91839 -0.13118 0.17962 -0.23012 1.17435 0.81397 0.76676 0.30085 0.92861 0.83359 0.83701 -0.06325 -0.02680 0.10817 1.17432 0.81406 0.75086 0.52053 0.91481 0.79678 0.93348 0.03988 0.23977 0.19446 1.17431 0.81402 0.75211 0.50740 0.93645 0.79955 0.91358 0.12571 0.22740 0.09955 1.17436 0.81405 0.75245 0.52929 0.92319 0.78623 0.92463 0.16697 0.22415 0.08842 1.17436 0.81402 0.75170 0.53627 0.91322 0.78497 0.93526 0.07206 0.23478 0.18661 1.17432 0.81404 0.75307 0.51011 0.90918 0.91351 0.82591 0.15235 0.05170 0.23291 1.17427 0.81411 0.74586 0.52793 0.88864 0.92098 0.84828 0.14629 0.10927 0.23332 1.17415 0.81430 0.72567 0.71394 0.89361 0.92882 0.93279 0.16214 0.22719 0.23955 1.17433 0.81417 0.75012 0.50469 0.88128 0.93183 0.82609 0.02783 0.15770 0.18000 1.17438 0.81413 0.75501 0.51304 0.89890 0.91497 0.81174 0.13945 0.03328 0.17484 0.51657 0.22787 0.51710 0.22328 0.52045 0.24014 0.52056 0.24153 0.51648 0.22802 0.51907 0.25700 0.51432 0.26245 0.51439 0.26268 0.51248 0.25174 0.52028 0.25054 0.52074 0.25236 0.49789 0.20166 0.49248 0.18454 -0.2939 0.4706 1.4431 1.5461 -76.9896 -82.2892 -85.2645 4.8668 6.3068 3.6119 4.5248 -0.7747 -3.7501 4.8668 6.3068 3.6119 8.2119 15.4426 -6.9604 30.7543 2.7348 20.5520 -9.1243 3.2058 2.5427 13.2994 -3730.4944 -571.9381 -460.4899 24.1152 133.4484 10.8517 30.9164 4.8171 -9.3901 -724.1404 -712.9377 -194.4418 17.1012 23.5785 6.7312 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 0 186.14519999999993 AuxInfo=1/0/N:13,15,14,12,11,9,10,7,8,5,3,6,4,2,1/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:28ONC3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHH/rB:;s1;s1;;s2s4;s3;s3;s5s7;s5s8;s4;s6;s5;s11;s12s14;s7;s8;s9;s10;s11;s12;s13;s13;s13;s14;s15;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.707877 0.000000 1.419627 3.922551 0.000000 1.427762 2.432538 2.475345 0.000000 4.261381 6.594723 2.845249 5.195992 0.000000 2.403729 1.390627 3.618895 1.427384 6.351293 0.000000 2.398863 4.872739 1.411883 3.692053 2.468575 4.785466 0.000000 2.495990 4.565603 1.413410 2.983967 2.473046 4.086070 2.453469 0.000000 3.700790 6.131080 2.437773 4.888886 1.419547 6.026422 1.410820 2.823950 0.000000 3.762339 5.892915 2.435319 4.382522 1.418599 5.492700 2.816707 1.412357 2.429903 0.000000 2.493543 3.729965 3.075910 1.405477 5.407684 2.475475 4.272762 3.228557 5.290090 4.494872 0.000000 3.706814 2.472726 4.836868 2.439073 7.473927 1.423196 6.075396 5.084751 7.273420 6.476820 2.829883 0.000000 5.780534 8.076909 4.364457 6.689087 1.519455 7.844901 3.862051 3.865823 2.559448 2.559364 6.806048 8.934153 0.000000 3.770967 4.250365 4.450690 2.439666 6.694927 2.860418 5.683992 4.431974 6.679537 5.661110 1.415109 2.456561 8.041386 0.000000 4.229841 3.751882 5.164937 2.806208 7.616327 2.462940 6.443306 5.221781 7.546205 6.543577 2.442853 1.411190 9.015473 1.414979 0.000000 2.582617 4.853365 2.166166 3.949033 3.465668 4.914675 1.094344 3.436685 2.190998 3.910903 4.650916 6.243322 4.748867 6.040564 6.711025 0.000000 2.762583 4.314258 2.181948 2.720721 3.462210 3.658149 3.445578 1.094156 3.918038 2.182243 2.821633 4.435958 4.740747 3.784462 4.483759 4.338422 0.000000 4.565212 6.949513 3.427634 5.828459 2.179315 6.939714 2.167790 3.920703 1.096796 3.427701 6.250634 8.223476 2.765220 7.653564 8.526996 2.516119 5.014776 0.000000 4.654641 6.570252 3.424935 5.059410 2.177867 6.097675 3.913584 2.166417 3.427524 1.096940 5.019995 6.933417 2.764467 6.013697 6.892341 5.007710 2.497701 4.339852 0.000000 2.740980 4.597615 2.879096 2.166182 4.814603 3.459480 3.899545 2.955050 4.745526 4.009618 1.095104 3.924803 6.132433 2.187327 3.442002 4.363512 2.783463 5.670759 4.547986 0.000000 4.580294 2.723155 5.755771 3.435742 8.398202 2.179622 6.962433 6.014723 8.179601 7.397913 3.926668 1.096797 9.857327 3.449027 2.179193 7.073288 5.344023 9.112641 7.829136 5.021568 0.000000 6.286159 8.385265 4.885585 7.078912 2.181870 8.153558 4.619690 4.120641 3.432539 2.726876 7.184959 9.176307 1.104491 8.330680 9.249661 5.578815 4.822268 3.759403 2.521862 6.580297 10.060192 0.000000 6.258256 8.507898 4.885568 7.317973 2.181500 8.424925 4.118916 4.622471 2.727185 3.430827 7.572819 9.604093 1.104470 8.868228 9.794706 4.837443 5.570294 2.525395 3.755791 6.931737 10.494392 1.785985 0.000000 6.263769 8.712626 4.862951 7.086024 2.180755 8.342350 4.356580 4.362885 3.091304 3.093829 7.004958 9.360806 1.107648 8.198117 9.293351 5.200170 5.197439 3.200839 3.206672 6.197566 10.340512 1.780672 1.780686 0.000000 4.665654 5.344670 5.167405 3.431249 7.132726 3.954823 6.341970 5.011312 7.218832 6.092352 2.178921 3.449834 8.378748 1.094423 2.186345 6.745903 4.362856 8.177650 6.335576 2.521052 4.354964 8.653263 9.269221 8.404517 0.000000 5.325078 4.637559 6.243377 3.901932 8.625778 3.449431 7.529280 6.222049 8.610302 7.504584 3.437669 2.169317 9.991810 2.179723 1.095742 7.798839 5.416212 9.598450 7.767678 4.352536 2.498328 10.182295 10.806237 10.236759 2.520511 0.000000 3.720314 1.014546 4.918182 3.361353 7.536707 2.102518 5.839710 5.504611 7.083541 6.813672 4.568373 2.709099 8.999812 4.871795 4.108295 5.775495 5.180842 7.879118 7.440609 5.505516 2.533538 9.263079 9.408507 9.671305 5.954379 4.825928 0.000000 2.308609 1.016480 3.414617 2.606667 5.994954 2.082017 4.159901 4.236573 5.409818 5.469101 4.007710 3.376302 7.460659 4.804712 4.543886 4.064927 4.220388 6.153585 6.245107 4.694908 3.731150 7.824566 7.791998 8.144711 5.880745 5.504638 1.757932 0.000000 1.5196794 0.2966859 0.2691751 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= 175 175 175 175 175 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 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= 6786 NPrTT= 34807 LenC2= 6172 LenP2D= 20742. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 6.04D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 174 174 174 174 174 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -632.029543136451 -632.111112297077 -0.081569160626 -632.243594372480 -0.132482075402 -631.846081347318 0.397513025161 -632.255814894036 -0.409733546718 -632.300859990871 -0.045045096835 -632.301310437886 -0.000450447015 -632.301360827104 -0.000050389217 -632.301362158341 -0.000001331238 -632.301426056067 -0.000063897726 -632.301426147528 -0.000000091461 -632.301426221121 -0.000000073593 -632.301426278098 -0.000000056977 -632.301426282616 -0.000000004517 -632.301426282874 -0.000000000258 -632.301426282956 -0.000000000082 -632.301426282959 -0.000000000003 -632.301426283 17 6.300335026267e+02 -3.307362719662e+03 1.127394203208e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199850. IVT= 113646 IEndB= 113646 NGot= 939524096 MDV= 818096775 LenX= 818096775 LenY= 818065358 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.15622877e-01 1.85144936e-01 5.67763368e-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 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.016116609 0.036724381 -0.024028718 -0.004785989 -0.013203827 -0.004827438 -0.021817444 -0.009328502 0.009263987 -0.008058581 -0.014919764 -0.007216979 -0.015158356 -0.002818778 0.004776411 0.010850657 0.046513383 0.017085455 0.000977775 0.004261714 -0.015310218 0.001107723 -0.001960743 0.016061530 0.001704429 0.003008155 -0.005658445 0.006886802 0.001177700 0.003206510 0.003383766 -0.015033025 -0.003845551 0.015011131 -0.009453182 0.004547913 -0.008442576 0.000371951 0.003140746 0.000263868 -0.016174302 -0.004523467 0.008708909 -0.002107922 0.004863215 0.004045732 0.001872951 -0.004962025 0.007598601 0.000593663 0.000709196 -0.005429153 -0.000364415 -0.003052833 -0.002309201 -0.001216387 0.005805969 -0.006415280 0.001036958 -0.002586798 0.003335862 0.004777630 0.003290261 -0.001590616 -0.001186328 0.006197619 -0.005402977 -0.000042040 -0.003728495 -0.004595865 -0.007731147 0.000886772 0.000091424 -0.005948028 -0.001771217 0.005206681 -0.003109271 0.002303958 0.001489010 0.001612626 0.001205762 -0.002772941 0.002646550 -0.001833121 0.046513383 0.010030553 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -632.318193660446 -632.318290442076 -0.000096781630 -632.318290284186 0.000000157889 -632.318336140525 -0.000045856339 -632.318336050668 0.000000089857 -632.318336411205 -0.000000360537 -632.318336505514 -0.000000094309 -632.318336529405 -0.000000023891 -632.318336529535 -0.000000000130 -632.318336529620 -0.000000000085 -632.318336529610 0.000000000010 -632.318336530 11 6.290457214106e+02 -3.262341861359e+03 1.105486656228e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199850. IVT= 113646 IEndB= 113646 NGot= 939524096 MDV= 818096775 LenX= 818096775 LenY= 818065358 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= 15576 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.797089 -14.000965 -9.963180 -9.952491 -9.947484 -9.911479 -9.904430 -9.904147 -9.904001 -9.903082 -9.900145 -9.897468 -9.896723 -9.892070 -9.890917 -0.974724 -0.835551 -0.777057 -0.755373 -0.701465 -0.676989 -0.665983 -0.656079 -0.614610 -0.563777 -0.556204 -0.540997 -0.517494 -0.488575 -0.469673 -0.461518 -0.427520 -0.417782 -0.402248 -0.393353 -0.388605 -0.380878 -0.374376 -0.370750 -0.358586 -0.346045 -0.337473 -0.322962 -0.316397 -0.308077 -0.305470 -0.288412 -0.278679 -0.266645 -0.226007 -0.217125 -0.190435 -0.163322 -0.040072 -0.032240 -0.019771 -0.009579 0.052037 0.084995 0.091878 0.097217 0.102920 0.116373 0.125761 0.132496 0.142261 0.143763 0.150682 0.153277 0.156600 0.159893 0.167059 0.174484 0.177573 0.201576 0.203456 0.211290 0.217995 0.231231 0.246625 0.249883 0.263388 0.273139 0.279002 0.294755 0.299032 0.307674 0.318485 0.328551 0.333279 0.344111 0.350895 0.354345 0.361428 0.365581 0.374970 0.378222 0.387115 0.389947 0.394246 0.397850 0.400129 0.408332 0.412384 0.414526 0.425916 0.427198 0.434198 0.445866 0.449130 0.461788 0.472461 0.482881 0.511779 0.517218 0.523415 0.542987 0.563664 0.609633 0.619154 0.629324 0.633409 0.636913 0.642388 0.674053 0.674654 0.699432 0.705856 0.746488 0.759463 0.802105 0.814316 0.878492 0.896540 0.909623 0.921314 0.923043 0.938606 0.968706 0.974535 0.982231 1.002054 1.008383 1.025587 1.050041 1.080868 1.086611 1.096955 1.131509 1.161976 1.187175 1.194249 1.222196 1.242284 1.273637 1.283552 1.356581 1.432077 1.473611 1.492681 1.816528 22.275938 22.312315 22.524498 22.543864 22.578105 22.593714 22.609995 22.656802 22.660060 22.665842 22.706373 22.778301 22.781921 31.502198 41.584534 29.115859 22.046968 15.957236 15.956056 15.956250 15.956692 15.954970 15.955336 15.954630 15.954575 15.954742 15.956236 15.955505 15.956404 15.956286 2.536915 1.872820 1.542287 1.579083 1.624232 1.603024 1.663170 1.699801 1.619245 1.577927 1.437622 1.596480 1.470196 1.377252 1.343998 1.479336 1.348191 1.342369 1.341133 1.481445 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2.710885 2.817506 2.685720 2.557554 2.694939 2.801597 2.572194 2.924969 2.567913 2.668003 2.776791 3.154193 2.900378 3.345255 5.518990 57.408714 57.409146 57.409657 57.408085 57.408402 57.405974 57.401212 57.387467 57.392001 57.394321 57.398025 57.381988 57.381952 80.070988 105.839544 6.290457214106D+02 PT1340.600S 2017-06-16T00:02:09.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O N C C C C C C C C C C C C C H H H H H H H H H H H H H -0.306479 -0.699662 0.314554 0.207062 0.476440 0.326734 -0.378941 -0.350086 -0.383742 -0.403243 -0.337087 -0.408961 -0.812165 -0.248058 -0.229742 0.255552 0.259621 0.239415 0.237917 0.255493 0.223925 0.223226 0.222931 0.235775 0.229177 0.226907 0.300452 0.322983 0.00000 -9.91148 -9.90443 -9.90415 -9.90400 -9.90308 -9.90014 -9.89747 -9.89672 -9.89207 -9.89092 -0.97472 -0.83555 -0.77706 -0.75537 -0.70147 -0.67699 -0.66598 -0.65608 -0.61461 -0.56378 -0.55620 -0.54100 -0.51749 -0.48858 -0.46967 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1.19425 1.22220 1.24228 1.27364 1.28355 1.35658 1.43208 1.47361 1.49268 1.81653 22.27594 22.31231 22.52450 22.54386 22.57810 22.59371 22.60999 22.65680 22.66006 22.66584 22.70637 22.77830 22.78192 31.50220 41.58453 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.79709 -14.00096 -9.96318 -9.95249 -9.94748 -9.91148 -9.90443 -9.90415 -9.90400 -9.90308 -9.90014 -9.89747 -9.89672 -9.89207 -9.89092 -0.97472 -0.83555 -0.77706 -0.75537 -0.70147 -0.67699 -0.66598 -0.65608 -0.61461 -0.56378 -0.55620 -0.54100 -0.51749 -0.48858 -0.46967 -0.46152 -0.42752 -0.41778 -0.40225 -0.39335 -0.38861 -0.38088 -0.37438 -0.37075 -0.35859 -0.34604 -0.33747 -0.32296 -0.31640 -0.30808 -0.30547 -0.28841 -0.27868 -0.26664 -0.22601 -0.21712 -0.19043 -0.16332 -0.04007 -0.03224 -0.01977 -0.00958 0.05204 0.08500 0.09188 0.09722 0.10292 0.11637 0.12576 0.13250 0.14226 0.14376 0.15068 0.15328 0.15660 0.15989 0.16706 0.17448 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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 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13225 0.85945 0.93445 0.91515 0.96489 1.21621 1.27082 0.17991 0.41800 0.45392 1.15901 0.83143 0.81023 0.75213 1.01696 0.94556 1.19791 0.25251 0.19049 0.52518 1.17447 0.81404 0.77422 0.32299 0.76808 0.84947 0.90937 -0.07565 0.14535 -0.02430 1.17436 0.81402 0.76434 0.31152 0.77772 0.91157 0.86533 -0.02572 0.02577 0.16696 1.17441 0.81409 0.75625 0.38756 0.89780 0.80576 0.87188 -0.13334 0.09785 -0.11163 1.17439 0.81401 0.76495 0.33829 0.93085 0.83359 0.80877 -0.07508 -0.02455 0.16103 1.17435 0.81410 0.74953 0.54453 0.90961 0.82676 0.89110 0.04462 0.23838 0.19597 1.17433 0.81411 0.75010 0.51903 0.93681 0.82438 0.87094 0.11240 0.21143 0.13501 1.17440 0.81408 0.75277 0.54344 0.92266 0.80776 0.87763 0.14649 0.19850 0.12451 1.17440 0.81405 0.75163 0.55475 0.90850 0.80782 0.89077 0.04608 0.23625 0.19056 1.17435 0.81411 0.75089 0.51887 0.92563 0.90586 0.79669 0.13198 0.05859 0.25420 1.17432 0.81416 0.74519 0.52986 0.89044 0.91819 0.82367 0.12139 0.09971 0.26036 1.17420 0.81433 0.72345 0.72926 0.87796 0.92429 0.92721 0.15918 0.23418 0.24315 1.17437 0.81422 0.74875 0.52149 0.88421 0.93101 0.80168 -0.00374 0.14764 0.23703 1.17442 0.81417 0.75474 0.52326 0.91553 0.90969 0.77833 0.11975 -0.00061 0.22889 0.51228 0.23506 0.51209 0.21918 0.51615 0.25293 0.51601 0.25424 0.51310 0.22835 0.51490 0.26765 0.51022 0.26570 0.51021 0.26634 0.50733 0.25823 0.51578 0.25880 0.51631 0.26341 0.49598 0.20198 0.48763 0.17782 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 N C C C C C C C C C C C C C H H H H H H H H H H H H H -0.345051 -0.681410 0.341964 0.214132 0.439377 0.273747 -0.388931 -0.348541 -0.362245 -0.374821 -0.331176 -0.377304 -0.807210 -0.256679 -0.218166 0.252665 0.268731 0.230922 0.229743 0.258555 0.217445 0.224080 0.223444 0.234440 0.225427 0.220271 0.302041 0.334549 0.00000 -1.98630240e-01 3.72640408e-01 3.19434933e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5049 0.9472 0.8119 1.3458 -74.4988 -79.1606 -89.6846 5.9120 3.7842 -1.7753 6.6158 1.9541 -8.5699 5.9120 3.7842 -1.7753 2.9552 27.2842 -16.9999 32.3310 16.7414 11.0687 -14.6112 3.5252 -5.3647 12.9647 -4124.8408 -621.6416 -350.5057 48.0428 107.7713 31.8007 73.7784 -4.6082 44.4586 -788.2922 -828.0514 -186.7021 4.2257 21.2991 -1.4190 0 -632.3183365 7.445E-9 3.511E-5 4.9187096,1.4528136,-6.3715233,4.395436,2.8134862,-1.3198749 C01 [X(C13H13N1O1)] -0.1986302 0.3726404 0.3194349 @ -0.000007045 0.000035704 0.000075620 0.000015000 -0.000063851 -0.000017195 0.000051160 0.000022501 -0.000077929 -0.000091069 -0.000072563 -0.000044447 -0.000049871 0.000002854 0.000007039 0.000041688 0.000138038 0.000016405 -0.000033548 -0.000005748 -0.000002548 -0.000077299 -0.000030539 0.000071403 0.000048719 -0.000024891 -0.000011381 0.000064536 0.000031421 -0.000006858 0.000070589 -0.000049195 0.000017721 0.000023153 -0.000083603 -0.000003629 0.000001581 0.000022080 0.000010149 -0.000018470 -0.000003791 -0.000005426 -0.000017066 0.000037898 -0.000001524 0.000008331 0.000000419 -0.000005121 0.000023290 -0.000000570 -0.000016250 -0.000012080 0.000003416 -0.000002886 -0.000003876 -0.000000089 0.000008859 -0.000027666 0.000019106 -0.000002897 -0.000006628 0.000018287 0.000001409 0.000011166 -0.000020557 -0.000000095 0.000002809 0.000007405 -0.000000002 -0.000010515 0.000000105 -0.000014742 0.000000526 -0.000000004 -0.000002783 0.000005564 -0.000003782 0.000000480 -0.000009078 0.000015846 0.000008191 -0.000003903 0.000004103 -0.000001563 186.14519999999993 AuxInfo=1/0/N:13,15,14,12,11,9,10,7,8,5,3,6,4,2,1/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:28ONC3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHH/rB:;s1;s1;;s2s4;s3;s3;s5s7;s5s8;s4;s6;s5;s11;s12s14;s7;s8;s9;s10;s11;s12;s13;s13;s13;s14;s15;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000088730 EM64L-G09RevD.01 16-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C13H13NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 186.14519999999993 0 1 AuxInfo=1/0/N:13,15,14,12,11,9,10,7,8,5,3,6,4,2,1/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:28ONC3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHH/rB:;s1;s1;;s2s4;s3;s3;s5s7;s5s8;s4;s6;s5;s11;s12s14;s7;s8;s9;s10;s11;s12;s13;s13;s13;s14;s15;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2060.inp" -scrdir="/scratch/" chk=000088730-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000088730 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 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| 0.000143 0.000051 0.146712 0.032615 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.686942e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 895.4911744916 176 412 176 53 53 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 0 186.14519999999993 AuxInfo=1/0/N:13,15,14,12,11,9,10,7,8,5,3,6,4,2,1/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:28ONC3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHH/rB:;s1;s1;;s2s4;s3;s3;s5s7;s5s8;s4;s6;s5;s11;s12s14;s7;s8;s9;s10;s11;s12;s13;s13;s13;s14;s15;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.707876 0.000000 1.419626 3.922550 0.000000 1.427762 2.432538 2.475345 0.000000 4.261381 6.594723 2.845249 5.195991 0.000000 2.403729 1.390627 3.618895 1.427384 6.351293 0.000000 2.398864 4.872739 1.411883 3.692053 2.468574 4.785466 0.000000 2.495989 4.565602 1.413411 2.983967 2.473046 4.086070 2.453469 0.000000 3.700790 6.131079 2.437774 4.888886 1.419546 6.026422 1.410820 2.823950 0.000000 3.762339 5.892915 2.435320 4.382522 1.418599 5.492701 2.816707 1.412357 2.429903 0.000000 2.493542 3.729965 3.075910 1.405477 5.407684 2.475474 4.272762 3.228557 5.290090 4.494872 0.000000 3.706813 2.472726 4.836867 2.439073 7.473927 1.423196 6.075396 5.084750 7.273420 6.476820 2.829882 0.000000 5.780533 8.076908 4.364457 6.689087 1.519455 7.844901 3.862050 3.865823 2.559447 2.559364 6.806048 8.934152 0.000000 3.770967 4.250364 4.450690 2.439666 6.694927 2.860418 5.683992 4.431973 6.679537 5.661110 1.415109 2.456560 8.041386 0.000000 4.229840 3.751882 5.164937 2.806208 7.616326 2.462940 6.443306 5.221781 7.546205 6.543577 2.442853 1.411189 9.015473 1.414979 0.000000 2.582618 4.853364 2.166166 3.949033 3.465667 4.914675 1.094344 3.436685 2.190998 3.910903 4.650916 6.243322 4.748866 6.040564 6.711025 0.000000 2.762582 4.314259 2.181949 2.720720 3.462211 3.658149 3.445578 1.094156 3.918038 2.182243 2.821632 4.435958 4.740747 3.784461 4.483758 4.338422 0.000000 4.565212 6.949512 3.427634 5.828459 2.179314 6.939714 2.167790 3.920703 1.096796 3.427701 6.250634 8.223475 2.765219 7.653563 8.526996 2.516119 5.014775 0.000000 4.654641 6.570253 3.424936 5.059410 2.177867 6.097676 3.913584 2.166417 3.427524 1.096941 5.019995 6.933417 2.764467 6.013697 6.892341 5.007710 2.497701 4.339852 0.000000 2.740979 4.597615 2.879095 2.166182 4.814602 3.459481 3.899545 2.955050 4.745526 4.009617 1.095104 3.924803 6.132432 2.187328 3.442003 4.363511 2.783462 5.670758 4.547985 0.000000 4.580294 2.723155 5.755771 3.435742 8.398201 2.179622 6.962433 6.014723 8.179601 7.397913 3.926667 1.096797 9.857326 3.449026 2.179193 7.073288 5.344023 9.112641 7.829136 5.021569 0.000000 6.286159 8.385266 4.885586 7.078912 2.181871 8.153559 4.619690 4.120642 3.432539 2.726877 7.184959 9.176307 1.104492 8.330681 9.249661 5.578815 4.822268 3.759403 2.521862 6.580297 10.060192 0.000000 6.258256 8.507897 4.885568 7.317973 2.181501 8.424925 4.118916 4.622471 2.727185 3.430827 7.572819 9.604093 1.104470 8.868228 9.794706 4.837443 5.570295 2.525395 3.755791 6.931737 10.494392 1.785986 0.000000 6.263769 8.712625 4.862951 7.086024 2.180755 8.342350 4.356580 4.362886 3.091304 3.093829 7.004958 9.360806 1.107648 8.198117 9.293351 5.200169 5.197439 3.200839 3.206672 6.197566 10.340512 1.780672 1.780686 0.000000 4.665654 5.344671 5.167405 3.431250 7.132726 3.954824 6.341971 5.011313 7.218832 6.092353 2.178921 3.449834 8.378748 1.094424 2.186346 6.745903 4.362856 8.177650 6.335577 2.521053 4.354965 8.653264 9.269221 8.404518 0.000000 5.325077 4.637560 6.243376 3.901932 8.625777 3.449431 7.529280 6.222048 8.610302 7.504584 3.437668 2.169317 9.991810 2.179722 1.095742 7.798839 5.416212 9.598449 7.767678 4.352535 2.498329 10.182295 10.806236 10.236759 2.520510 0.000000 3.720314 1.014546 4.918181 3.361352 7.536707 2.102517 5.839711 5.504610 7.083541 6.813673 4.568372 2.709099 8.999812 4.871794 4.108294 5.775495 5.180842 7.879118 7.440609 5.505516 2.533537 9.263079 9.408507 9.671305 5.954379 4.825928 0.000000 2.308610 1.016481 3.414616 2.606667 5.994954 2.082018 4.159901 4.236572 5.409817 5.469101 4.007710 3.376303 7.460658 4.804712 4.543886 4.064926 4.220388 6.153585 6.245107 4.694908 3.731151 7.824566 7.791998 8.144711 5.880746 5.504639 1.757932 0.000000 C13H13NO 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 0 186.14519999999993 AuxInfo=1/0/N:13,15,14,12,11,9,10,7,8,5,3,6,4,2,1/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:28ONC3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHH/rB:;s1;s1;;s2s4;s3;s3;s5s7;s5s8;s4;s6;s5;s11;s12s14;s7;s8;s9;s10;s11;s12;s13;s13;s13;s14;s15;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5196796 0.2966859 0.2691751 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= 6786 NPrTT= 34807 LenC2= 6172 LenP2D= 20742. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 6.04D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 174 174 174 174 174 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -632.064645651720 -632.128877386597 -0.064231734876 -632.250768907184 -0.121891520587 -631.817984591318 0.432784315866 -632.270583765468 -0.452599174150 -632.317311998202 -0.046728232734 -632.318272947684 -0.000960949482 -632.318373580956 -0.000100633272 -632.318376079714 -0.000002498759 -632.318317387763 0.000058691952 -632.318317326455 0.000000061307 -632.318317636828 -0.000000310373 -632.318317706499 -0.000000069672 -632.318317718018 -0.000000011518 -632.318317718595 -0.000000000578 -632.318317718659 -0.000000000064 -632.318317718686 -0.000000000027 -632.318317719 17 6.290458576131e+02 -3.262342197283e+03 1.105486847459e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=124200142. IVT= 113938 IEndB= 113938 NGot= 402653184 MDV= 281225571 LenX= 281225571 LenY= 281194154 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= 15576 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= 402652724 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=124094552. 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= 15576 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= 7.49D-15 1.15D-09 XBig12= 4.16D+02 1.04D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 7.49D-15 1.15D-09 XBig12= 7.39D+01 1.34D+00. 84 vectors produced by pass 2 Test12= 7.49D-15 1.15D-09 XBig12= 3.28D-01 4.84D-02. 84 vectors produced by pass 3 Test12= 7.49D-15 1.15D-09 XBig12= 1.01D-04 1.07D-03. 56 vectors produced by pass 4 Test12= 7.49D-15 1.15D-09 XBig12= 1.95D-08 1.51D-05. 7 vectors produced by pass 5 Test12= 7.49D-15 1.15D-09 XBig12= 1.44D-12 1.66D-07. 3 vectors produced by pass 6 Test12= 7.49D-15 1.15D-09 XBig12= 6.41D-16 2.13D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 402 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 153.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 222.134 -4.730 143.000 11.334 -2.531 94.611 367.607 -10.802 303.469 31.814 -11.418 174.311 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1255.900S 2017-06-16T00:07:43.000+02:00 -18.79709 -14.00096 -9.96318 -9.95249 -9.94748 -9.91147 -9.90442 -9.90414 -9.90400 -9.90308 -9.90014 -9.89747 -9.89672 -9.89207 -9.89092 -0.97472 -0.83555 -0.77705 -0.75537 -0.70147 -0.67699 -0.66598 -0.65608 -0.61461 -0.56378 -0.55620 -0.54099 -0.51749 -0.48857 -0.46967 -0.46152 -0.42752 -0.41778 -0.40225 -0.39335 -0.38860 -0.38088 -0.37438 -0.37075 -0.35859 -0.34604 -0.33747 -0.32296 -0.31640 -0.30808 -0.30547 -0.28841 -0.27867 -0.26664 -0.22601 -0.21712 -0.19043 -0.16332 -0.04008 -0.03224 -0.01977 -0.00957 0.05204 0.08500 0.09189 0.09722 0.10292 0.11637 0.12577 0.13250 0.14227 0.14376 0.15068 0.15328 0.15660 0.15989 0.16706 0.17448 0.17756 0.20157 0.20346 0.21129 0.21799 0.23125 0.24663 0.24988 0.26338 0.27314 0.27899 0.29477 0.29906 0.30767 0.31853 0.32855 0.33329 0.34413 0.35089 0.35435 0.36142 0.36560 0.37498 0.37822 0.38711 0.38998 0.39426 0.39783 0.40014 0.40835 0.41243 0.41457 0.42593 0.42722 0.43419 0.44588 0.44912 0.46176 0.47245 0.48289 0.51178 0.51722 0.52341 0.54301 0.56370 0.60963 0.61916 0.62933 0.63339 0.63697 0.64236 0.67406 0.67466 0.69943 0.70584 0.74648 0.75945 0.80211 0.81432 0.87848 0.89654 0.90962 0.92131 0.92306 0.93860 0.96871 0.97454 0.98223 1.00204 1.00839 1.02557 1.05004 1.08086 1.08661 1.09694 1.13153 1.16199 1.18719 1.19428 1.22220 1.24232 1.27363 1.28355 1.35658 1.43208 1.47362 1.49270 1.81654 22.27594 22.31232 22.52450 22.54386 22.57811 22.59372 22.61000 22.65680 22.66006 22.66585 22.70638 22.77830 22.78192 31.50220 41.58454 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 N C C C C C C C C C C C C C H H H H H H H H H H H H H -0.345055 -0.681370 0.341833 0.214200 0.439395 0.273724 -0.388961 -0.348411 -0.362201 -0.374816 -0.331169 -0.377421 -0.807235 -0.256690 -0.218136 0.252650 0.268733 0.230918 0.229735 0.258575 0.217477 0.224085 0.223446 0.234445 0.225436 0.220246 0.302035 0.334535 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 O N C C C C C C C C C C C C C -0.345055 -0.044800 0.341833 0.214200 0.439395 0.273724 -0.136311 -0.079678 -0.131284 -0.145082 -0.072594 -0.159944 -0.125259 -0.031255 0.002110 0.00000 -1.92065112e-01 2.74113556e-01 4.10314871e-01 2.22134167e+02 -4.73030989e+00 1.42999517e+02 1.13344498e+01 -2.53134002e+00 9.46108229e+01 -26.2666 -0.0004 0.0003 0.0004 0.7093 6.1880 8.6440 24.1876 44.1237 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 -25.6518 24.1562 44.1105 70.8621 133.8333 173.5468 230.8696 257.5726 293.6050 319.0569 348.1652 368.1146 413.2663 417.0692 434.6910 482.7677 491.8017 525.2992 527.4731 558.9252 599.0415 636.9430 693.1160 705.0357 732.3261 744.0931 776.3952 816.0825 822.0228 830.2311 836.8101 864.3646 920.3621 944.1823 956.4608 966.2325 985.0666 1002.7075 1005.4741 1040.8180 1046.3709 1116.1446 1120.8634 1155.6596 1168.6568 1178.2249 1205.3878 1224.1030 1276.2932 1300.8556 1325.9067 1368.5429 1397.7080 1399.3482 1410.2510 1449.4315 1472.4557 1474.0227 1494.6255 1504.4520 1587.1607 1592.0845 1603.0441 1620.7222 1633.9242 2972.5463 3053.0220 3081.8462 3121.3690 3123.7017 3126.9171 3138.6262 3148.9790 3161.9317 3165.0959 3169.3678 3564.4566 3712.6668 1.0282 4.4791 3.9701 4.3118 4.1563 4.2760 4.6602 3.6795 3.7207 3.6700 1.2813 3.4693 2.9637 3.5580 3.0629 1.3071 1.9775 4.5210 5.1912 4.6797 5.9772 6.8588 4.6413 3.3663 4.4708 1.2650 4.8916 4.8188 1.5084 1.3241 1.3796 5.9850 1.3587 1.3010 1.2910 1.3501 1.4004 1.8854 2.7048 1.8176 1.5349 1.2980 1.6269 1.9267 1.0686 1.5525 2.1957 4.3229 1.6142 1.2904 2.0604 5.5308 1.2257 7.2214 3.4219 2.6470 1.0522 1.0964 2.6447 3.3035 6.6552 5.4659 1.5288 6.4562 3.3279 1.0387 1.0950 1.0996 1.0864 1.0896 1.0892 1.0885 1.0938 1.0945 1.0956 1.1002 1.0443 1.1044 0.0004 0.0015 0.0046 0.0128 0.0439 0.0759 0.1463 0.1438 0.1890 0.2201 0.0915 0.2770 0.2982 0.3647 0.3410 0.1795 0.2818 0.7350 0.8510 0.8613 1.2638 1.6394 1.3137 0.9859 1.4127 0.4127 1.7373 1.8909 0.6005 0.5377 0.5692 2.6346 0.6781 0.6833 0.6958 0.7426 0.8006 1.1168 1.6111 1.1601 0.9901 0.9527 1.2042 1.5161 0.8599 1.2698 1.8796 3.8165 1.5492 1.2865 2.1342 6.1031 1.4108 8.3316 4.0097 3.2765 1.3441 1.4035 3.4809 4.4053 9.8777 8.1628 2.3146 9.9917 5.2346 5.4074 6.0136 6.1534 6.2366 6.2640 6.2748 6.3178 6.3906 6.4472 6.4664 6.5113 7.8177 8.9690 0.4281 1.3091 0.3277 0.6507 0.8385 0.1668 3.2809 10.9962 28.3318 9.0971 180.6687 8.5296 0.3453 2.5696 11.4461 85.1870 17.2687 3.0403 0.7081 0.5914 0.6086 0.4196 0.6485 3.0414 0.5029 110.3048 7.1742 5.7993 57.1731 6.9059 3.6399 29.9352 3.5917 1.4512 0.2113 0.0467 0.2346 3.4820 7.8476 11.2226 19.2901 25.7407 61.8148 12.1592 1.6894 121.3760 282.6755 60.9116 2.5049 0.5602 36.8256 0.5763 6.7383 22.9419 1.0282 10.5164 12.3654 10.3110 222.0437 122.5449 6.2441 7.0261 39.9766 32.5112 221.7005 47.6232 24.6167 18.7890 11.9983 17.5000 24.0668 7.6670 33.4920 8.8319 1.4838 16.6939 66.6553 36.1527 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 -0.01 -0.02 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.01 0.00 0.01 0.01 0.00 0.00 0.01 0.00 0.00 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