Gaussian 09 GINC-KIMIK2072 CBGUSER 000044928 EM64L-G09RevD.01 10-May-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 164.11979999999994 0 1 AuxInfo=1/0/N:12,13,7,8,9,10,4,6,5,11,3,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,10.3/rA:29ONNCC3CC3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;s2;;s4;s2s4;s5;s5;s7;s8;s1s9s10;s3;s1;s4;s4;s6;s6;s7;s8;s2;s9;s10;s3;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4971.inp" -scrdir="/scratch/" chk=000044928.chk nprocshared=4 mem=3GB #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 000044928 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 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 4 4 5 5 6 6 7 7 8 8 9 9 10 10 12 12 12 13 13 13 11 13 3 6 20 12 23 5 6 14 15 7 8 16 17 9 18 10 19 11 21 11 22 24 25 26 27 28 29 1.3612 1.4268 1.4342 1.459 1.0202 1.4569 1.0201 1.4914 1.5353 1.0983 1.0982 1.3949 1.395 1.0987 1.0984 1.3951 1.0869 1.395 1.0869 1.3949 1.0846 1.3948 1.0866 1.0957 1.0958 1.0948 1.0953 1.0952 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A47 A48 A49 11 3 3 6 2 2 12 5 5 5 6 6 14 4 4 7 2 2 2 4 4 16 5 5 9 5 5 10 7 7 11 8 8 11 1 1 9 3 3 3 24 24 25 1 1 1 27 27 28 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 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 13 13 13 13 6 20 20 12 23 23 6 14 15 14 15 15 7 8 8 4 16 17 16 17 17 9 18 18 10 19 19 11 21 21 11 22 22 9 10 10 24 25 26 25 26 26 27 28 29 28 29 29 117.0659 108.0333 109.4335 108.9458 108.0239 109.2136 108.7162 112.1094 109.628 109.5679 109.9542 109.89 105.4772 120.0005 120.0104 119.989 111.572 110.199 109.8331 109.1482 108.8604 107.1132 120.0041 120.6484 119.3474 120.0087 120.703 119.2882 119.9964 116.1631 123.8405 119.9947 119.6724 120.3329 120.0067 119.9861 120.0071 111.7914 111.4917 109.3215 109.0353 107.742 107.2874 111.5555 111.5588 107.1673 112.2799 106.9618 106.9615 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 11 11 11 6 6 20 20 3 3 3 20 20 20 2 2 2 23 23 23 6 6 14 14 15 15 5 5 5 14 14 14 15 15 15 4 4 8 8 4 4 7 7 5 5 18 18 5 5 19 19 7 7 21 21 8 8 22 22 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 13 13 13 3 3 3 3 6 6 6 6 6 6 12 12 12 12 12 12 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 9 10 27 28 29 12 23 12 23 4 16 17 4 16 17 24 25 26 24 25 26 7 8 7 8 7 8 2 16 17 2 16 17 2 16 17 9 18 9 18 10 19 10 19 11 21 11 21 11 22 11 22 1 10 1 10 1 9 1 9 -0.0061 -179.9012 63.2296 -63.2388 179.9946 178.8196 -63.098 60.3341 178.4165 -178.9773 -57.5585 60.2171 -60.181 61.2378 179.0134 59.701 -62.6373 178.9067 -58.6997 178.9621 60.5061 -89.9807 89.9984 32.4285 -147.5924 147.7344 -32.2865 -178.8914 59.0821 -57.5194 58.885 -63.1415 -179.743 -56.7899 -178.8165 64.5821 -179.9978 0.1221 0.0232 -179.8569 179.9878 -0.1231 -0.0332 179.856 0.0043 -179.9652 179.886 -0.0835 0.0157 179.9649 -179.875 0.0741 -179.9169 -0.0218 0.0501 179.9452 179.9069 0.0117 -0.0419 -179.9371 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 148 174 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 29 29 29 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= 6105 NPrTT= 30702 LenC2= 5413 LenP2D= 18066. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 6.46D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00083 0.00299 0.00540 0.00849 0.00915 0.01338 0.01634 0.02150 0.02154 0.02155 0.02155 0.02156 0.02156 0.02159 0.02167 0.02206 0.03663 0.04071 0.04222 0.04480 0.05503 0.05578 0.07098 0.07743 0.08977 0.09209 0.10278 0.10692 0.10872 0.11424 0.12618 0.12797 0.15038 0.15606 0.15998 0.16000 0.16002 0.16034 0.16099 0.16306 0.16397 0.16506 0.21089 0.22021 0.22066 0.22232 0.23133 0.23843 0.24116 0.24854 0.25219 0.28863 0.30259 0.33316 0.33851 0.33860 0.33926 0.33981 0.34110 0.34196 0.34212 0.34272 0.34325 0.34577 0.35171 0.35192 0.35251 0.35726 0.35930 0.37275 0.38670 0.41880 0.42265 0.43511 0.44306 0.44385 0.46181 0.46444 0.46829 0.49641 0.55613 RFO step: Lambda=-3.69162262D-09. 1 2 0.00045768 0.00000011 0.00000009 0.00000000 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 A47 A48 A49 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 2.65708 2.76578 2.85495 2.81630 1.96195 2.80673 1.95857 2.87472 2.92682 2.09533 2.08976 2.67340 2.68668 2.10454 2.09385 2.67345 2.07369 2.65824 2.07326 2.67649 2.06789 2.67871 2.06812 2.10307 2.09016 2.08676 2.09349 2.09350 2.07870 2.04878 1.89578 1.81496 1.88361 1.89425 1.81694 1.89410 1.95514 1.91937 1.93464 1.89903 1.88526 1.86781 2.11913 2.10766 2.05595 1.91306 1.96262 1.88482 1.92786 1.90320 1.87055 2.12525 2.08237 2.07556 2.11935 2.08350 2.08031 2.08189 2.08657 2.11472 2.09086 2.12213 2.07019 2.17704 2.01307 2.09307 1.98490 1.90976 1.89008 1.88875 1.91159 1.87587 1.94421 1.94445 1.83556 1.91069 1.91385 1.91373 0.00435 3.14159 1.06776 -1.07134 3.13981 3.12726 -1.14095 1.12456 3.13952 -3.03967 -0.88808 1.17214 -1.08222 1.06937 3.12959 0.85789 -1.25630 2.98709 -1.10634 3.06266 1.02286 -1.59925 1.50972 0.51487 -2.65935 2.57675 -0.59747 -3.08230 1.02894 -1.02233 1.07508 -1.09687 3.13504 -0.94674 -3.11868 1.11323 3.10787 -0.03777 -0.00203 3.13552 -3.10782 0.04134 0.00230 -3.13173 -0.00020 3.13806 -3.13776 0.00050 -0.00033 -3.13591 3.13371 -0.00187 3.13928 0.00223 0.00107 -3.13597 -3.13944 -0.00198 -0.00368 3.13378 0.00000 0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 0.00007 0.00010 -0.00002 -0.00001 -0.00001 0.00000 -0.00002 0.00003 -0.00001 0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00003 -0.00001 -0.00001 -0.00001 -0.00003 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00003 -0.00002 0.00001 -0.00004 0.00000 -0.00001 0.00003 -0.00002 -0.00002 0.00001 0.00001 0.00003 0.00004 -0.00002 -0.00003 -0.00004 0.00001 -0.00003 0.00002 0.00002 0.00002 0.00001 -0.00003 -0.00003 0.00002 -0.00001 0.00000 0.00002 -0.00002 -0.00002 0.00004 -0.00001 -0.00005 0.00006 0.00000 0.00002 -0.00002 0.00001 -0.00003 0.00002 0.00006 -0.00001 0.00001 0.00000 -0.00002 -0.00003 -0.00003 -0.00003 -0.00005 0.00012 -0.00001 -0.00001 -0.00001 -0.00001 0.00004 -0.00007 -0.00002 0.00000 -0.00001 -0.00002 -0.00003 -0.00023 -0.00025 -0.00021 -0.00023 -0.00025 -0.00021 0.00046 0.00043 0.00047 0.00049 0.00046 0.00051 -0.00046 -0.00042 -0.00046 -0.00042 -0.00046 -0.00042 0.00001 -0.00001 0.00002 -0.00002 -0.00004 -0.00001 0.00005 0.00003 0.00005 0.00003 0.00004 -0.00001 0.00001 -0.00004 -0.00003 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00004 -0.00002 0.00000 -0.00005 -0.00002 0.00000 -0.00002 -0.00003 0.00003 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00004 0.00003 0.00003 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00003 -0.00003 0.00000 0.00000 0.00000 0.00001 0.00000 0.00003 0.00001 -0.00020 -0.00025 -0.00015 -0.00020 -0.00013 -0.00009 -0.00014 -0.00018 -0.00015 -0.00019 0.00008 0.00010 0.00009 0.00016 0.00017 0.00017 -0.00014 -0.00014 -0.00012 -0.00011 -0.00014 -0.00014 0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00002 -0.00001 -0.00003 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00005 0.00008 0.00012 -0.00002 -0.00001 0.00001 0.00000 -0.00002 0.00003 0.00000 0.00000 -0.00002 0.00001 -0.00002 -0.00001 0.00003 -0.00001 -0.00001 -0.00001 -0.00003 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00001 -0.00002 -0.00003 0.00001 -0.00005 -0.00002 -0.00005 0.00001 -0.00002 -0.00008 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00003 0.00002 -0.00003 0.00001 0.00001 0.00002 -0.00003 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00007 0.00007 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00005 -0.00003 0.00001 0.00000 -0.00001 -0.00002 -0.00003 -0.00003 -0.00002 0.00009 -0.00001 -0.00001 -0.00001 0.00000 0.00004 -0.00004 0.00000 -0.00019 -0.00026 -0.00017 -0.00023 -0.00036 -0.00034 -0.00034 -0.00042 -0.00040 -0.00040 0.00054 0.00053 0.00057 0.00065 0.00064 0.00068 -0.00060 -0.00056 -0.00057 -0.00053 -0.00060 -0.00056 0.00002 -0.00001 0.00000 0.00000 -0.00004 -0.00003 0.00003 0.00000 0.00001 0.00004 0.00005 0.00000 0.00001 -0.00004 -0.00003 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 2.65713 2.76586 2.85507 2.81627 1.96194 2.80674 1.95858 2.87470 2.92686 2.09533 2.08976 2.67338 2.68669 2.10452 2.09384 2.67348 2.07369 2.65823 2.07325 2.67645 2.06789 2.67871 2.06812 2.10306 2.09015 2.08676 2.09347 2.09347 2.07870 2.04873 1.89577 1.81491 1.88362 1.89422 1.81686 1.89409 1.95515 1.91938 1.93464 1.89904 1.88525 1.86777 2.11915 2.10763 2.05597 1.91307 1.96264 1.88480 1.92786 1.90320 1.87055 2.12524 2.08238 2.07556 2.11934 2.08350 2.08032 2.08188 2.08650 2.11479 2.09086 2.12213 2.07018 2.17704 2.01305 2.09308 1.98495 1.90973 1.89009 1.88874 1.91158 1.87585 1.94418 1.94442 1.83554 1.91078 1.91383 1.91372 0.00434 3.14159 1.06780 -1.07138 3.13981 3.12707 -1.14121 1.12439 3.13929 -3.04003 -0.88842 1.17180 -1.08264 1.06897 3.12919 0.85843 -1.25578 2.98765 -1.10569 3.06329 1.02354 -1.59985 1.50916 0.51429 -2.65988 2.57615 -0.59803 -3.08228 1.02893 -1.02234 1.07507 -1.09691 3.13501 -0.94670 -3.11868 1.11324 3.10790 -0.03772 -0.00204 3.13552 -3.10786 0.04131 0.00230 -3.13172 -0.00019 3.13806 -3.13777 0.00049 -0.00033 -3.13591 3.13370 -0.00187 3.13928 0.00222 0.00108 -3.13598 -3.13944 -0.00197 -0.00369 3.13378 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000003 0.002344 0.000458 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.025485e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 2 2 3 3 4 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 12 12 12 13 13 13 11 13 3 6 20 12 23 5 6 14 15 7 8 16 17 9 18 10 19 11 21 11 22 24 25 26 27 28 29 1.4061 1.4636 1.5108 1.4903 1.0382 1.4853 1.0364 1.5212 1.5488 1.1088 1.1059 1.4147 1.4217 1.1137 1.108 1.4147 1.0974 1.4067 1.0971 1.4163 1.0943 1.4175 1.0944 1.1129 1.1061 1.1043 1.1078 1.1078 1.1 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A47 A48 A49 11 3 3 6 2 2 12 5 5 5 6 6 14 4 4 7 2 2 2 4 4 16 5 5 9 5 5 10 7 7 11 8 8 11 1 1 9 3 3 3 24 24 25 1 1 1 27 27 28 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 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 13 13 13 13 6 20 20 12 23 23 6 14 15 14 15 15 7 8 8 4 16 17 16 17 17 9 18 18 10 19 19 11 21 21 11 22 22 9 10 10 24 25 26 25 26 26 27 28 29 28 29 29 117.3863 108.6203 103.9897 107.9232 108.5324 104.1032 108.5239 112.0214 109.9716 110.8465 108.8066 108.0174 107.0175 121.417 120.7602 117.7975 109.6102 112.4496 107.9924 110.4585 109.0453 107.1747 121.768 119.3111 118.9206 121.4297 119.376 119.1929 119.2834 119.5518 121.1646 119.7972 121.5889 118.613 124.735 115.3405 119.924 113.7264 109.4211 108.2935 108.2172 109.5262 107.4794 111.3948 111.4086 105.1698 109.4744 109.6553 109.6486 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 11 11 11 6 6 20 20 3 3 3 20 20 20 2 2 2 23 23 23 6 6 14 14 15 15 5 5 5 14 14 14 15 15 15 4 4 8 8 4 4 7 7 5 5 18 18 5 5 19 19 7 7 21 21 8 8 22 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 11 11 13 13 13 3 3 3 3 6 6 6 6 6 6 12 12 12 12 12 12 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 9 10 27 28 29 12 23 12 23 4 16 17 4 16 17 24 25 26 24 25 26 7 8 7 8 7 8 2 16 17 2 16 17 2 16 17 9 18 9 18 10 19 10 19 11 21 11 21 11 22 11 22 1 10 1 10 1 9 1 0.2495 179.9996 61.1783 -61.3833 179.8979 179.179 -65.3717 64.4323 179.8815 -174.1602 -50.8831 67.1588 -62.0068 61.2703 179.3122 49.1533 -71.9809 171.1474 -63.3885 175.4772 58.6056 -91.6302 86.5004 29.4997 -152.3697 147.637 -34.2324 -176.6028 58.9538 -58.5754 61.5973 -62.8461 179.6247 -54.244 -178.6874 63.7834 178.0677 -2.164 -0.1165 179.6518 -178.0649 2.3684 0.1317 -179.4349 -0.0115 179.7976 -179.7806 0.0285 -0.0189 -179.6744 179.5486 -0.1069 179.8674 0.128 0.0614 -179.678 -179.8764 -0.1134 -0.2107 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164.11979999999994 AuxInfo=1/0/N:12,13,7,8,9,10,4,6,5,11,3,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,10.3/rA:29ONNCC3CC3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;s2;;s4;s2s4;s5;s5;s7;s8;s1s9s10;s3;s1;s4;s4;s6;s6;s7;s8;s2;s9;s10;s3;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.807029 0.000000 8.593741 1.434187 0.000000 5.642574 2.476442 3.725568 0.000000 4.151160 3.798905 4.852064 1.491414 0.000000 6.380628 1.458987 2.341166 1.535258 2.510959 0.000000 3.658885 4.621809 5.571867 2.500123 1.394935 3.337082 0.000000 3.658591 4.608393 5.572161 2.500313 1.395011 3.337426 2.416031 0.000000 2.386976 5.924279 6.786563 3.782102 2.416257 4.560939 1.395061 2.789826 0.000000 2.386656 5.913845 6.786866 3.782222 2.416329 4.561244 2.789933 1.395002 2.416076 0.000000 1.361166 6.473186 7.318788 4.281408 2.789995 5.063191 2.416145 2.416001 1.394914 1.394831 0.000000 9.980061 2.339338 1.456909 4.815438 6.098901 3.625890 6.835673 6.836781 8.111899 8.112874 8.680314 0.000000 1.426786 8.545113 9.297496 6.418903 4.965771 7.128848 4.103516 4.793252 2.708698 3.670734 2.378205 10.680771 0.000000 6.099989 2.728423 4.039256 1.098260 2.128593 2.171182 2.638611 3.344089 4.005630 4.501721 4.763952 4.952699 6.695968 0.000000 6.098949 2.711472 4.038665 1.098224 2.127806 2.170336 3.343807 2.637154 4.501232 4.004276 4.762994 4.953360 7.018813 1.748142 0.000000 6.243372 2.107780 2.573587 2.161185 2.747632 1.098696 3.119118 3.746200 4.288913 4.764528 4.988030 3.917273 6.808634 2.515897 3.071910 0.000000 6.219292 2.102989 2.589608 2.157258 2.730887 1.098402 3.724519 3.104455 4.740071 4.270194 4.964793 3.938159 7.107408 3.069687 2.520113 1.767443 0.000000 4.531887 4.513584 5.432699 2.718216 2.161731 3.413490 1.086931 3.405407 2.148007 3.876811 3.396711 6.605930 4.719539 2.460700 3.686105 2.989476 4.056527 0.000000 4.530875 4.489986 5.434092 2.719424 2.162321 3.414952 3.405695 1.086867 3.876631 2.147265 3.396105 6.608880 5.763499 3.686777 2.459847 4.077329 2.984014 4.311380 0.000000 8.112835 1.020240 2.017781 2.672828 4.057340 2.033739 4.676398 5.073860 6.046298 6.358712 6.770416 2.544335 8.730984 2.493105 3.003262 2.396657 2.944608 4.353154 5.086711 0.000000 2.693994 6.636956 7.442685 4.610889 3.371648 5.320539 2.111123 3.872664 1.084590 3.423106 2.192521 8.748015 2.408823 4.653445 5.410465 4.880915 5.595863 2.406137 4.959511 6.650262 0.000000 2.634935 6.665644 7.487204 4.650023 3.398765 5.361195 3.876503 2.151150 3.402976 1.086584 2.158019 8.796996 4.052314 5.443304 4.700673 5.650946 4.909497 4.963391 2.464605 7.198710 4.334069 0.000000 8.503678 2.015023 1.020063 3.995872 4.967032 2.564846 5.810302 5.449408 6.919190 6.619111 7.273325 2.029005 9.307145 4.543169 4.206012 2.911662 2.359070 5.844915 5.188484 2.855794 7.651269 7.202351 0.000000 10.284836 2.611370 2.123304 4.981246 6.326431 3.966156 7.229106 6.927338 8.512439 8.257723 8.967998 1.095720 11.092122 5.181722 4.874171 4.509205 4.169640 7.101095 6.543317 2.919519 9.235820 8.861020 2.397425 0.000000 10.280850 2.630813 2.119724 4.982072 6.325193 3.964208 6.922543 7.229972 8.252308 8.511873 8.964613 1.095823 10.881567 4.874456 5.187167 4.137803 4.525622 6.535624 7.105714 2.385020 8.800980 9.281189 2.952995 1.784562 0.000000 10.658889 3.296257 2.092016 5.744455 6.936703 4.427013 7.626678 7.627754 8.847709 8.848695 9.399345 1.094760 11.338798 5.933478 5.933821 4.578491 4.597431 7.394348 7.397178 3.552275 9.453093 9.500914 2.371738 1.769233 1.764177 0.000000 2.093750 8.328068 8.948262 6.402856 5.012866 6.911198 4.031880 5.012904 2.717773 4.032452 2.718469 10.347484 1.095320 6.669559 7.133565 6.440724 6.902550 4.513627 6.016705 8.506797 2.228059 4.529827 8.971006 10.851737 10.540175 10.932419 0.000000 2.093699 8.632117 9.496036 6.404546 5.014307 7.277615 4.032889 5.014462 2.718000 4.033438 2.718526 10.822581 1.095203 6.518148 6.993111 6.972938 7.403153 4.515361 6.019120 8.702987 2.227770 4.531044 9.608557 11.225013 10.925729 11.546541 1.819012 0.000000 2.038860 9.575647 10.300986 7.449584 5.977913 8.146016 5.183226 5.664941 3.788732 4.425059 3.273163 11.699978 1.094974 7.762487 8.001438 7.839355 8.055643 5.814402 6.566892 9.795621 3.486412 4.583882 10.260533 12.098872 11.933607 12.336123 1.760249 1.760151 0.000000 2.8088249 0.2476044 0.2410790 -9.90702 -9.90201 -9.89586 -9.89529 -9.89479 -9.89352 -9.89311 -9.88705 -0.98768 -0.89346 -0.78318 -0.74678 -0.70426 -0.68021 -0.65861 -0.61701 -0.58964 -0.55700 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1.36593 1.42215 1.48628 1.56591 1.81387 22.31923 22.52303 22.53424 22.56577 22.58606 22.59631 22.65413 22.69876 22.73129 22.81637 31.46360 31.51965 41.57519 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.78664 -13.99571 -13.99341 -9.95462 -9.94477 -9.90702 -9.90201 -9.89586 -9.89529 -9.89479 -9.89352 -9.89311 -9.88705 -0.98768 -0.89346 -0.78318 -0.74678 -0.70426 -0.68021 -0.65861 -0.61701 -0.58964 -0.55700 -0.55299 -0.51708 -0.48502 -0.44842 -0.44141 -0.43268 -0.42251 -0.40863 -0.39630 -0.39075 -0.37902 -0.37842 -0.36027 -0.34857 -0.34208 -0.33643 -0.32327 -0.31910 -0.29842 -0.29400 -0.27076 -0.26908 -0.23689 -0.22371 -0.18430 -0.12290 -0.03114 -0.01297 0.05732 0.07177 0.07919 0.09318 0.10138 0.10778 0.11575 0.11948 0.13170 0.14705 0.14889 0.15841 0.16255 0.17081 0.17481 0.18155 0.18174 0.18738 0.19392 0.20628 0.20832 0.21364 0.21950 0.22671 0.22910 0.23493 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0.73631 -0.20621 0.04235 0.37711 1.71572 0.12865 0.86744 -0.98238 0.36023 0.29169 -0.00140 -1.92853 0.05081 -0.43879 -0.08337 -0.08873 0.09847 -0.51000 -0.02624 -0.12316 -0.00558 0.00750 -0.00791 0.01003 -0.00806 0.02226 -0.05110 0.06490 -0.00990 -0.00132 -0.02118 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 N 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 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 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 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 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 N 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 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|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13220 0.85948 0.93881 0.87954 1.05004 1.13146 1.29398 0.21421 0.28331 0.45554 1.15947 0.83079 0.85107 0.78748 0.91141 1.20012 0.89945 0.09538 0.41612 0.11604 1.15947 0.83084 0.85502 0.75687 0.90812 1.19818 0.90197 0.07757 0.44400 0.14101 1.17420 0.81414 0.72213 0.67807 0.87758 0.93941 0.88774 0.10729 0.23168 0.14524 1.17432 0.81397 0.75504 0.35759 0.90371 0.91363 0.80206 -0.12853 -0.24674 0.13100 1.17431 0.81418 0.73762 0.59926 0.79663 0.95142 0.89878 0.03044 0.26913 0.14412 1.17435 0.81396 0.74994 0.55283 0.91589 0.92482 0.79186 0.12605 0.15782 0.24470 1.17436 0.81402 0.75233 0.53147 0.91489 0.92835 0.78971 0.10912 0.16494 0.22471 1.17426 0.81407 0.74693 0.51051 0.92577 0.91959 0.81960 0.07756 0.13774 0.25366 1.17430 0.81409 0.74836 0.52482 0.91856 0.91746 0.81450 0.07395 0.13706 0.23774 1.17438 0.81401 0.77793 0.26374 0.78007 0.96431 0.82836 -0.01462 -0.08842 0.16392 1.17423 0.81438 0.73652 0.67149 0.81372 0.95270 0.93859 0.09592 0.22332 0.22723 1.17428 0.81430 0.74870 0.67777 0.91499 0.78001 0.97238 0.19957 0.09352 0.18962 0.51838 0.28116 0.51527 0.25925 0.51848 0.25760 0.52086 0.26042 0.52133 0.24166 0.52036 0.23497 0.51303 0.23157 0.52072 0.23173 0.51603 0.23488 0.51235 0.21581 0.51673 0.26881 0.51765 0.26693 0.51565 0.26003 0.51677 0.26093 0.51683 0.26109 0.51673 0.23406 0.1001 -1.4753 0.3360 1.5164 -68.4072 -74.9120 -79.8555 -8.6919 0.3268 -4.9418 5.9844 -0.5204 -5.4639 -8.6919 0.3268 -4.9418 29.9867 12.1874 -1.2738 27.2535 -38.4893 -6.9329 -2.8633 1.9459 1.7938 17.4542 -4663.0601 -397.8520 -261.7443 -149.7172 46.5284 14.3694 -9.9644 6.1313 -1.3541 -938.9939 -896.2896 -115.2526 -49.2480 -20.4581 -3.9813 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164.11979999999994 AuxInfo=1/0/N:12,13,7,8,9,10,4,6,5,11,3,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,10.3/rA:29ONNCC3CC3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;s2;;s4;s2s4;s5;s5;s7;s8;s1s9s10;s3;s1;s4;s4;s6;s6;s7;s8;s2;s9;s10;s3;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.938743 0.000000 8.799785 1.510775 0.000000 5.775438 2.483795 3.814042 0.000000 4.255264 3.843637 4.982402 1.521237 0.000000 6.488154 1.490321 2.437480 1.548809 2.545551 0.000000 3.764897 4.728946 5.741650 2.561087 1.414703 3.417596 0.000000 3.687378 4.648222 5.710150 2.558862 1.421730 3.368061 2.428715 0.000000 2.500484 6.042552 6.968186 3.869168 2.471894 4.649518 1.414729 2.823086 0.000000 2.385889 5.970376 6.933952 3.858748 2.466937 4.604334 2.815455 1.406678 2.453245 0.000000 1.406066 6.568476 7.490186 4.373308 2.852500 5.134673 2.442873 2.443325 1.416335 1.417514 0.000000 10.204948 2.432045 1.485260 4.912985 6.238999 3.741701 7.028631 6.979848 8.318054 8.268279 8.869429 0.000000 1.463587 8.800036 9.614795 6.650552 5.156545 7.346735 4.303113 4.893989 2.889487 3.724840 2.452004 11.028654 0.000000 6.271787 2.731611 4.082751 1.108803 2.166989 2.176120 2.703573 3.425810 4.100849 4.605807 4.876269 5.017750 6.969121 0.000000 6.246167 2.658660 4.092965 1.105851 2.175865 2.163618 3.415786 2.729942 4.610046 4.113368 4.884308 4.999386 7.257173 1.780467 0.000000 6.369300 2.174612 2.645766 2.201106 2.802171 1.113676 3.226880 3.781439 4.391945 4.810593 5.064863 4.036453 7.051289 2.541690 3.096386 0.000000 6.307603 2.113980 2.710724 2.178648 2.774850 1.108020 3.814120 3.124818 4.838587 4.302083 5.035872 4.057665 7.302189 3.088734 2.510604 1.787941 0.000000 4.661618 4.644702 5.611072 2.766342 2.173833 3.511811 1.097351 3.426655 2.169600 3.912772 3.432446 6.814870 4.955111 2.494782 3.737624 3.131597 4.168210 0.000000 4.550496 4.496052 5.553521 2.760757 2.180663 3.425009 3.425718 1.097123 3.920159 2.165159 3.433531 6.724481 5.854003 3.756972 2.534969 4.092893 2.972309 4.337614 0.000000 8.269936 1.038217 2.029459 2.679308 4.103461 2.061862 4.782157 5.129019 6.166230 6.433267 6.876803 2.600676 9.013330 2.483750 2.963130 2.460376 2.966430 4.475770 5.114788 0.000000 2.792386 6.812495 7.671356 4.734288 3.453786 5.456466 2.173936 3.917216 1.094282 3.452756 2.192616 9.010199 2.587719 4.788201 5.547799 5.039489 5.736893 2.485130 5.014301 6.829939 0.000000 2.562236 6.730958 7.647751 4.745912 3.465279 5.416389 3.909672 2.188442 3.435283 1.094404 2.166311 8.962646 4.022410 5.567920 4.835907 5.700826 4.949398 5.006923 2.515203 7.284975 4.347009 0.000000 8.662276 2.029708 1.036432 4.057921 5.069382 2.614521 5.949950 5.554397 7.070804 6.730058 7.410466 2.063566 9.571539 4.570208 4.239052 2.932626 2.438401 5.996739 5.276345 2.847464 7.846263 7.326945 0.000000 10.474504 2.646621 2.185115 5.034359 6.426941 4.056201 7.374946 7.046000 8.679501 8.390520 9.128150 1.112899 11.397407 5.195675 4.872813 4.606666 4.277789 7.251831 6.641373 2.907751 9.452326 9.013625 2.494982 0.000000 10.532386 2.767578 2.126468 5.107135 6.484638 4.098711 7.128877 7.399053 8.468993 8.691780 9.170696 1.106067 11.256299 4.967811 5.273356 4.267595 4.658949 6.753474 7.253410 2.493575 9.073327 9.473149 2.976615 1.797654 0.000000 10.880743 3.385946 2.110690 5.843569 7.079889 4.538117 7.834479 7.758961 9.065953 8.992232 9.587710 1.104263 11.691630 6.008232 5.974068 4.700962 4.705184 7.631139 7.492271 3.627048 9.735073 9.646566 2.379517 1.810926 1.782274 0.000000 2.133617 8.605502 9.283408 6.638316 5.207421 7.144766 4.228346 5.123863 2.875631 4.094032 2.775548 10.718833 1.107829 6.929648 7.375177 6.694681 7.125843 4.748464 6.125523 8.801716 2.383426 4.521277 9.259177 11.186078 10.926053 11.316023 0.000000 2.133791 8.909975 9.831163 6.650832 5.208193 7.514146 4.228201 5.124671 2.875423 4.095204 2.777214 11.192330 1.107833 6.813273 7.249222 7.236821 7.613333 4.746076 6.123993 9.010099 2.379078 4.520239 9.890670 11.544541 11.326987 11.924164 1.809116 0.000000 2.048088 9.791554 10.583187 7.648532 6.137317 8.326831 5.369850 5.718362 3.962583 4.433778 3.329893 12.011142 1.099998 8.016447 8.199433 8.054454 8.202116 6.051890 6.598570 10.049696 3.681503 4.490784 10.481365 12.362740 12.280153 12.650084 1.804734 1.804664 0.000000 2.7805254 0.2352469 0.2302276 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= 157 157 157 157 157 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 6105 NPrTT= 30702 LenC2= 5373 LenP2D= 17869. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 7.53D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 155 155 155 155 156 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -574.314322141278 -574.395856830692 -0.081534689414 -574.526964581255 -0.131107750563 -574.527217629185 -0.000253047931 -574.541268736061 -0.014051106876 -574.541617531540 -0.000348795478 -574.541622895526 -0.000005363986 -574.541627396282 -0.000004500756 -574.541616879759 0.000010516523 -574.541616922204 -0.000000042445 -574.541617023492 -0.000000101288 -574.541617064768 -0.000000041276 -574.541617071641 -0.000000006873 -574.541617071756 -0.000000000115 -574.541617071783 -0.000000000027 -574.541617071778 0.000000000005 -574.541617072 16 5.726022608415e+02 -2.849611973889e+03 9.469575516546e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430782. IVT= 99284 IEndB= 99284 NGot= 402653184 MDV= 315387695 LenX= 315387695 LenY= 315361010 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.93657082e-02 -5.80419288e-01 1.32184534e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.024200853 0.023802640 -0.013763196 0.018636917 0.029210747 0.013287672 -0.019024326 -0.027541493 -0.012724188 -0.010076248 0.005061827 0.005686058 -0.014336006 -0.003204024 0.007373857 0.009911048 -0.001709054 0.006548041 0.002493065 -0.001243028 -0.001215823 0.006770072 0.004587698 -0.004257128 -0.011063810 -0.017396327 0.007805981 0.002890314 0.016603571 -0.006230310 -0.007377672 -0.011704627 0.005226887 -0.010895896 0.001209545 -0.007769732 0.018427346 -0.005544271 -0.004070227 -0.002964944 -0.005974585 0.003931542 -0.004669735 0.004952246 -0.000279026 0.005091827 -0.008656236 -0.006670120 -0.000765476 0.004596705 -0.004209509 -0.003908736 -0.004285944 0.002946741 -0.003832527 0.004861190 0.000461740 -0.005482193 -0.009244849 0.004666303 0.006915902 -0.002453504 -0.001271713 0.005375031 0.003076647 -0.002291657 0.005911518 0.008423024 -0.004664332 -0.005417168 0.009040937 0.008439525 0.000660310 -0.004312150 0.004465141 -0.003373461 -0.003072100 -0.005285650 -0.005091334 -0.007923971 -0.000519810 -0.002841912 -0.005907603 0.006874179 0.003837240 0.004746988 -0.002491245 0.029210747 0.009280335 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -574.557470199679 -574.557491100654 -0.000020900974 -574.557490982345 0.000000118308 -574.557491245344 -0.000000262999 -574.557491264804 -0.000000019460 -574.557491268818 -0.000000004014 -574.557491268918 -0.000000000100 -574.557491268939 -0.000000000020 -574.557491269 8 5.716583776718e+02 -2.818487505503e+03 9.320267400586e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430782. IVT= 99284 IEndB= 99284 NGot= 402653184 MDV= 315387695 LenX= 315387695 LenY= 315361010 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.788443 -14.002119 -14.000572 -9.959543 -9.948800 -9.914146 -9.908411 -9.906076 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0.734584 0.749864 0.780159 0.787972 0.798696 0.815332 0.863155 0.897098 0.909883 0.920596 0.937171 0.951079 0.970927 0.983552 0.997219 1.044665 1.046818 1.049664 1.059149 1.072962 1.078376 1.087311 1.095204 1.100951 1.137536 1.168125 1.184210 1.210519 1.280337 1.343663 1.357778 1.408227 1.476509 1.561338 1.786891 22.311520 22.514006 22.522520 22.552674 22.578568 22.585012 22.642248 22.675482 22.713617 22.787607 31.465825 31.500271 41.562110 29.116567 22.050255 22.049565 15.957248 15.958381 15.958346 15.958030 15.955725 15.954813 15.954790 15.955072 15.954578 15.956695 2.538409 1.832163 1.517444 1.689271 1.669311 1.593788 1.611533 1.673543 1.519185 1.491525 1.441048 1.451744 1.413305 1.237796 1.251706 1.420227 1.154626 1.356458 1.170134 1.282122 1.146047 1.251695 1.286339 1.376391 1.163407 1.201905 1.275539 1.323181 1.567643 1.377332 1.987544 1.568481 1.565205 1.146134 1.691798 1.805145 1.369733 1.637145 1.869538 1.225484 1.813966 1.283333 1.265732 1.407842 1.499695 1.133590 1.420389 1.190226 1.270346 1.366667 1.280363 1.440414 1.310597 1.196032 1.319572 1.231534 1.218002 1.685597 1.315518 1.296684 1.542044 1.407979 1.257892 1.114252 1.426089 1.390959 1.286686 1.291699 1.656430 1.502897 1.735416 1.384745 1.609601 1.615428 1.761531 1.439467 1.849005 1.530130 2.265856 1.595069 2.236939 2.306985 1.765476 1.603284 1.852674 1.765814 2.377890 2.035793 2.101041 2.047244 1.833920 1.949444 2.034120 2.142874 1.948676 2.796692 2.333821 2.939769 2.237925 1.984672 1.913230 2.312044 2.574752 2.606977 2.368787 2.510084 2.409996 2.947022 2.979332 2.887519 2.790855 2.951378 3.013620 2.962179 2.937734 3.011830 2.618174 2.769701 2.854747 2.725520 2.587074 2.650432 2.733394 2.748931 2.672338 2.769488 2.644579 2.583506 2.650635 2.736909 2.953950 2.754427 3.529236 3.018847 3.602469 5.385101 57.408131 57.391732 57.410233 57.394492 57.407384 57.402963 57.396564 57.382789 57.397326 57.383060 80.084245 80.060402 105.841597 5.716583776718D+02 PT1381.900S 2017-05-10T23:02:25.000+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 29 O N N C C C C C C C C C C H H H H H H H H H H H H H H H H -0.238564 -0.267335 -0.273034 -0.577479 0.523948 -0.415906 -0.452223 -0.403890 -0.379683 -0.360846 0.336326 -0.648092 -0.565159 0.200458 0.225477 0.223923 0.218724 0.237009 0.244675 0.255397 0.247551 0.249095 0.271846 0.214452 0.215416 0.224319 0.222300 0.222082 0.249213 0.00000 -9.91415 -9.90841 -9.90608 -9.90350 -9.90302 -9.90144 -9.89880 -9.89700 -0.96354 -0.86746 -0.77468 -0.74170 -0.69735 -0.67522 -0.65148 -0.61474 -0.58399 -0.55203 -0.54919 -0.51462 -0.47552 -0.43855 -0.43192 -0.42273 -0.40977 -0.40557 -0.39512 -0.38692 -0.37550 -0.37286 -0.36550 -0.34413 -0.33915 -0.33227 -0.32042 -0.31500 -0.30063 -0.29648 -0.27530 -0.26526 -0.23737 -0.22304 -0.18571 -0.13714 -0.03497 -0.02139 0.04620 0.06316 0.06840 0.08806 0.09576 0.09830 0.10848 0.11413 0.11888 0.13768 0.14497 0.14742 0.15678 0.16310 0.16652 0.16978 0.17072 0.18023 0.18674 0.19111 0.19840 0.20107 0.20555 0.21519 0.22690 0.23320 0.25190 0.25817 0.26709 0.29081 0.29576 0.29791 0.30119 0.31117 0.32126 0.32423 0.33327 0.34880 0.35546 0.37323 0.37926 0.38753 0.39847 0.40001 0.41372 0.42340 0.42972 0.43199 0.44309 0.45851 0.48687 0.50292 0.50824 0.52404 0.53740 0.55526 0.58699 0.61585 0.61887 0.63922 0.65488 0.66834 0.70544 0.73458 0.74986 0.78016 0.78797 0.79870 0.81533 0.86315 0.89710 0.90988 0.92060 0.93717 0.95108 0.97093 0.98355 0.99722 1.04466 1.04682 1.04966 1.05915 1.07296 1.07838 1.08731 1.09520 1.10095 1.13754 1.16813 1.18421 1.21052 1.28034 1.34366 1.35778 1.40823 1.47651 1.56134 1.78689 22.31152 22.51401 22.52252 22.55267 22.57857 22.58501 22.64225 22.67548 22.71362 22.78761 31.46582 31.50027 41.56211 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.78844 -14.00212 -14.00057 -9.95954 -9.94880 -9.91415 -9.90841 -9.90608 -9.90350 -9.90302 -9.90144 -9.89880 -9.89700 -0.96354 -0.86746 -0.77468 -0.74170 -0.69735 -0.67522 -0.65148 -0.61474 -0.58399 -0.55203 -0.54919 -0.51462 -0.47552 -0.43855 -0.43192 -0.42273 -0.40977 -0.40557 -0.39512 -0.38692 -0.37550 -0.37286 -0.36550 -0.34413 -0.33915 -0.33227 -0.32042 -0.31500 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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|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13233 0.85936 0.94528 0.90170 1.01417 1.12806 1.28633 0.22029 0.31762 0.46363 1.15970 0.83056 0.86463 0.83131 0.88519 1.17215 0.87561 0.11035 0.41525 0.14004 1.15969 0.83062 0.86690 0.80185 0.88179 1.17622 0.87634 0.08987 0.45166 0.15691 1.17425 0.81417 0.72083 0.69312 0.86235 0.93675 0.87986 0.10828 0.23592 0.14372 1.17438 0.81403 0.75285 0.39728 0.88918 0.89843 0.79708 -0.12191 -0.22821 0.13068 1.17437 0.81421 0.73654 0.61386 0.78108 0.94506 0.89202 0.03045 0.27147 0.13815 1.17440 0.81401 0.74989 0.56824 0.90234 0.91432 0.79178 0.10630 0.14823 0.24728 1.17440 0.81405 0.75201 0.54833 0.90743 0.91726 0.78461 0.10432 0.16066 0.22148 1.17432 0.81413 0.74582 0.52424 0.91167 0.90746 0.81751 0.07821 0.13529 0.24467 1.17435 0.81410 0.74929 0.54410 0.91036 0.90701 0.80920 0.07547 0.13602 0.23538 1.17448 0.81404 0.77589 0.32339 0.76175 0.94827 0.81631 -0.02282 -0.07328 0.16564 1.17429 0.81441 0.73557 0.68208 0.79837 0.94507 0.93263 0.09267 0.22876 0.22352 1.17435 0.81432 0.74809 0.68581 0.88024 0.79054 0.96420 0.17803 0.10845 0.19431 0.51350 0.28725 0.51081 0.26238 0.51112 0.26633 0.51672 0.26573 0.51638 0.25523 0.51610 0.24870 0.50849 0.23815 0.51597 0.24674 0.51189 0.24066 0.50785 0.22376 0.50870 0.27638 0.51377 0.26735 0.51083 0.26747 0.51177 0.26850 0.51179 0.26875 0.51320 0.24279 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O N N C C C C C C C C C C H H H H H H H H H H H H H H H H -0.268766 -0.284802 -0.291840 -0.569258 0.496212 -0.397202 -0.416774 -0.384558 -0.353308 -0.355282 0.316345 -0.627379 -0.538341 0.199245 0.226811 0.222549 0.217551 0.228386 0.235202 0.253363 0.237295 0.247449 0.268399 0.214913 0.218886 0.221702 0.219733 0.219455 0.244014 0.00000 8.98385360e-02 -5.66700191e-01 1.25933858e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2283 -1.4404 0.3201 1.4931 -66.4455 -75.8337 -80.0840 -9.0431 -0.0151 -4.9555 7.6756 -1.7127 -5.9629 -9.0431 -0.0151 -4.9555 36.8918 13.9543 -2.9378 28.9951 -36.7240 -9.1121 -4.4541 2.6657 1.8603 16.2965 -4782.4517 -391.8131 -279.4582 -153.9074 34.4488 24.7949 -6.4655 8.8348 2.9470 -996.5294 -941.6547 -115.8189 -48.0354 -20.8855 0.4150 0 -574.5574913 8.685E-9 7.09E-6 5.7066204,-1.2733182,-4.4333022,-6.723354,-0.0112484,-3.684272 C01 [X(C10H16N2O1)] 0.0898385 -0.5667002 0.1259339 @ -0.000002269 0.000009700 -0.000003394 0.000018768 0.000008115 0.000020310 -0.000009552 -0.000017089 -0.000025463 0.000004689 0.000002969 -0.000003236 0.000003817 -0.000003564 -0.000001452 -0.000000732 -0.000004716 -0.000004645 -0.000011925 0.000000748 0.000007820 -0.000003672 0.000005237 -0.000004162 0.000018549 0.000011517 -0.000007316 0.000002741 -0.000006627 -0.000002277 -0.000009472 -0.000000980 0.000004077 -0.000004975 0.000002321 0.000008318 -0.000000805 -0.000022395 0.000009874 -0.000000411 0.000006010 0.000001245 0.000000651 0.000001934 -0.000000013 -0.000000527 0.000002267 0.000005499 -0.000003407 -0.000005737 -0.000000042 0.000001995 0.000003518 0.000002524 0.000000882 -0.000001779 -0.000005496 -0.000002148 0.000001820 -0.000004468 -0.000007040 -0.000000856 0.000007122 -0.000001812 -0.000000185 -0.000004880 0.000000489 0.000003167 0.000004567 -0.000001073 -0.000004039 -0.000007954 0.000002513 0.000002491 0.000000332 -0.000002336 -0.000006223 0.000001139 0.000003239 0.000005147 0.000001988 0.000002209 0.000008511 -0.000001221 0.000001615 -0.000001281 0.000001202 164.11979999999994 AuxInfo=1/0/N:12,13,7,8,9,10,4,6,5,11,3,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,10.3/rA:29ONNCC3CC3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;s2;;s4;s2s4;s5;s5;s7;s8;s1s9s10;s3;s1;s4;s4;s6;s6;s7;s8;s2;s9;s10;s3;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000044928 EM64L-G09RevD.01 10-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C10H16N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 164.11979999999994 0 1 AuxInfo=1/0/N:12,13,7,8,9,10,4,6,5,11,3,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,10.3/rA:29ONNCC3CC3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;s2;;s4;s2s4;s5;s5;s7;s8;s1s9s10;s3;s1;s4;s4;s6;s6;s7;s8;s2;s9;s10;s3;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3504.inp" -scrdir="/scratch/" chk=000044928-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 000044928 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 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000104 0.000035 0.092594 0.032112 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.418352e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 740.2448800018 162 376 162 49 49 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 29 29 29 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164.11979999999994 AuxInfo=1/0/N:12,13,7,8,9,10,4,6,5,11,3,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,10.3/rA:29ONNCC3CC3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;s2;;s4;s2s4;s5;s5;s7;s8;s1s9s10;s3;s1;s4;s4;s6;s6;s7;s8;s2;s9;s10;s3;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.938744 0.000000 8.799785 1.510775 0.000000 5.775437 2.483795 3.814042 0.000000 4.255264 3.843637 4.982402 1.521237 0.000000 6.488154 1.490322 2.437481 1.548809 2.545550 0.000000 3.764897 4.728947 5.741651 2.561087 1.414703 3.417596 0.000000 3.687378 4.648222 5.710151 2.558862 1.421730 3.368061 2.428716 0.000000 2.500484 6.042553 6.968187 3.869168 2.471895 4.649518 1.414729 2.823086 0.000000 2.385889 5.970376 6.933953 3.858748 2.466938 4.604333 2.815456 1.406678 2.453245 0.000000 1.406066 6.568476 7.490186 4.373308 2.852500 5.134673 2.442874 2.443325 1.416335 1.417513 0.000000 10.204948 2.432044 1.485260 4.912985 6.238999 3.741701 7.028631 6.979848 8.318054 8.268279 8.869430 0.000000 1.463587 8.800037 9.614796 6.650552 5.156546 7.346735 4.303114 4.893990 2.889488 3.724840 2.452004 11.028655 0.000000 6.271787 2.731611 4.082751 1.108803 2.166989 2.176119 2.703573 3.425810 4.100849 4.605807 4.876270 5.017750 6.969121 0.000000 6.246167 2.658660 4.092965 1.105851 2.175864 2.163618 3.415786 2.729941 4.610046 4.113368 4.884308 4.999386 7.257173 1.780467 0.000000 6.369300 2.174613 2.645766 2.201107 2.802171 1.113676 3.226881 3.781439 4.391946 4.810593 5.064864 4.036453 7.051290 2.541690 3.096386 0.000000 6.307603 2.113981 2.710724 2.178649 2.774850 1.108021 3.814120 3.124818 4.838587 4.302083 5.035873 4.057665 7.302190 3.088735 2.510604 1.787941 0.000000 4.661618 4.644702 5.611072 2.766342 2.173833 3.511811 1.097351 3.426655 2.169600 3.912773 3.432447 6.814871 4.955111 2.494781 3.737624 3.131598 4.168210 0.000000 4.550496 4.496052 5.553521 2.760757 2.180663 3.425009 3.425718 1.097122 3.920159 2.165159 3.433530 6.724481 5.854003 3.756973 2.534970 4.092893 2.972309 4.337614 0.000000 8.269936 1.038218 2.029458 2.679309 4.103461 2.061862 4.782158 5.129019 6.166231 6.433267 6.876803 2.600676 9.013331 2.483751 2.963131 2.460376 2.966431 4.475771 5.114789 0.000000 2.792386 6.812495 7.671356 4.734288 3.453786 5.456465 2.173936 3.917216 1.094282 3.452756 2.192617 9.010199 2.587720 4.788201 5.547799 5.039490 5.736893 2.485129 5.014301 6.829939 0.000000 2.562235 6.730958 7.647751 4.745913 3.465280 5.416389 3.909673 2.188442 3.435283 1.094404 2.166310 8.962646 4.022410 5.567920 4.835908 5.700826 4.949398 5.006924 2.515203 7.284976 4.347009 0.000000 8.662276 2.029708 1.036432 4.057921 5.069382 2.614522 5.949951 5.554397 7.070804 6.730058 7.410467 2.063566 9.571539 4.570208 4.239052 2.932625 2.438401 5.996740 5.276345 2.847464 7.846263 7.326945 0.000000 10.474504 2.646621 2.185115 5.034360 6.426941 4.056201 7.374946 7.046000 8.679501 8.390520 9.128151 1.112899 11.397408 5.195676 4.872813 4.606666 4.277789 7.251831 6.641373 2.907751 9.452326 9.013626 2.494983 0.000000 10.532385 2.767578 2.126467 5.107134 6.484637 4.098710 7.128877 7.399052 8.468993 8.691779 9.170696 1.106066 11.256299 4.967811 5.273355 4.267594 4.658948 6.753474 7.253410 2.493575 9.073327 9.473148 2.976614 1.797654 0.000000 10.880743 3.385946 2.110690 5.843569 7.079889 4.538118 7.834480 7.758961 9.065954 8.992232 9.587711 1.104264 11.691630 6.008232 5.974069 4.700962 4.705184 7.631140 7.492271 3.627048 9.735073 9.646567 2.379517 1.810926 1.782274 0.000000 2.133618 8.605503 9.283409 6.638316 5.207422 7.144766 4.228347 5.123864 2.875632 4.094032 2.775548 10.718833 1.107829 6.929648 7.375177 6.694682 7.125843 4.748464 6.125523 8.801717 2.383426 4.521277 9.259177 11.186078 10.926053 11.316024 0.000000 2.133791 8.909975 9.831163 6.650831 5.208193 7.514145 4.228201 5.124671 2.875423 4.095204 2.777214 11.192330 1.107833 6.813272 7.249222 7.236822 7.613333 4.746076 6.123993 9.010099 2.379078 4.520238 9.890670 11.544541 11.326987 11.924164 1.809117 0.000000 2.048088 9.791554 10.583187 7.648532 6.137317 8.326831 5.369850 5.718363 3.962582 4.433779 3.329893 12.011142 1.099998 8.016447 8.199433 8.054455 8.202116 6.051890 6.598570 10.049697 3.681503 4.490784 10.481365 12.362740 12.280153 12.650085 1.804734 1.804664 0.000000 C10H16N2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164.11979999999994 AuxInfo=1/0/N:12,13,7,8,9,10,4,6,5,11,3,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,10.3/rA:29ONNCC3CC3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;s2;;s4;s2s4;s5;s5;s7;s8;s1s9s10;s3;s1;s4;s4;s6;s6;s7;s8;s2;s9;s10;s3;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.7805256 0.2352469 0.2302276 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= 6105 NPrTT= 30702 LenC2= 5373 LenP2D= 17869. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 7.53D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 155 156 156 156 156 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -574.353479937989 -574.425698620085 -0.072218682096 -574.541579860223 -0.115881240138 -574.541477407374 0.000102452850 -574.557103926287 -0.015626518913 -574.557480071984 -0.000376145697 -574.557488504813 -0.000008432829 -574.557496433507 -0.000007928694 -574.557458607505 0.000037826002 -574.557458694946 -0.000000087442 -574.557458789416 -0.000000094469 -574.557458853983 -0.000000064568 -574.557458862108 -0.000000008125 -574.557458862303 -0.000000000195 -574.557458862327 -0.000000000024 -574.557458862337 -0.000000000010 -574.557458862 16 5.716585251050e+02 -2.818487792320e+03 9.320269283505e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=89431054. IVT= 99556 IEndB= 99556 NGot= 402653184 MDV= 315387423 LenX= 315387423 LenY= 315360738 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= 13203 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 402652728 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=89340053. 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 6.15D-15 1.11D-09 XBig12= 2.70D+02 1.10D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 6.15D-15 1.11D-09 XBig12= 9.68D+01 2.50D+00. 87 vectors produced by pass 2 Test12= 6.15D-15 1.11D-09 XBig12= 4.11D-01 6.50D-02. 87 vectors produced by pass 3 Test12= 6.15D-15 1.11D-09 XBig12= 1.35D-04 1.42D-03. 44 vectors produced by pass 4 Test12= 6.15D-15 1.11D-09 XBig12= 8.76D-09 6.49D-06. 4 vectors produced by pass 5 Test12= 6.15D-15 1.11D-09 XBig12= 3.28D-13 5.28D-08. 2 vectors produced by pass 6 Test12= 6.15D-15 1.11D-09 XBig12= 1.84D-16 1.85D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 398 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 130.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 190.700 -4.987 113.954 -12.560 -6.736 85.547 281.805 -4.487 226.428 -34.682 -21.726 141.193 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1010.700S 2017-05-10T23:06:42.000+02:00 -18.78844 -14.00212 -14.00058 -9.95953 -9.94880 -9.91415 -9.90841 -9.90607 -9.90349 -9.90301 -9.90142 -9.89879 -9.89699 -0.96354 -0.86746 -0.77467 -0.74170 -0.69735 -0.67521 -0.65148 -0.61474 -0.58400 -0.55203 -0.54919 -0.51461 -0.47552 -0.43855 -0.43191 -0.42273 -0.40977 -0.40557 -0.39512 -0.38692 -0.37550 -0.37286 -0.36550 -0.34413 -0.33914 -0.33226 -0.32042 -0.31500 -0.30063 -0.29648 -0.27530 -0.26526 -0.23738 -0.22304 -0.18571 -0.13714 -0.03496 -0.02139 0.04621 0.06315 0.06840 0.08807 0.09576 0.09831 0.10849 0.11414 0.11888 0.13768 0.14497 0.14742 0.15678 0.16310 0.16653 0.16978 0.17072 0.18023 0.18673 0.19111 0.19840 0.20108 0.20556 0.21519 0.22691 0.23320 0.25190 0.25819 0.26710 0.29085 0.29577 0.29792 0.30119 0.31119 0.32126 0.32425 0.33329 0.34879 0.35546 0.37322 0.37926 0.38760 0.39851 0.40000 0.41375 0.42346 0.42974 0.43205 0.44310 0.45855 0.48687 0.50292 0.50825 0.52404 0.53741 0.55526 0.58699 0.61586 0.61886 0.63923 0.65487 0.66831 0.70543 0.73458 0.74986 0.78016 0.78799 0.79868 0.81534 0.86316 0.89710 0.90988 0.92060 0.93717 0.95108 0.97093 0.98356 0.99722 1.04468 1.04682 1.04963 1.05914 1.07296 1.07838 1.08731 1.09521 1.10095 1.13758 1.16812 1.18421 1.21052 1.28034 1.34366 1.35778 1.40823 1.47652 1.56135 1.78689 22.31153 22.51399 22.52252 22.55267 22.57857 22.58501 22.64225 22.67549 22.71362 22.78761 31.46582 31.50027 41.56211 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O N N C C C C C C C C C C H H H H H H H H H H H H H H H H -0.268756 -0.284799 -0.291851 -0.569176 0.496252 -0.397202 -0.416716 -0.384569 -0.353297 -0.355224 0.316246 -0.627362 -0.538334 0.199221 0.226783 0.222533 0.217529 0.228365 0.235179 0.253362 0.237306 0.247420 0.268404 0.214906 0.218884 0.221698 0.219731 0.219456 0.244009 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 N N C C C C C C C C C C -0.268756 -0.031437 -0.023447 -0.143171 0.496252 0.042860 -0.188351 -0.149390 -0.115990 -0.107804 0.316246 0.028126 0.144863 0.00000 9.81254906e-02 -5.77378553e-01 4.53524574e-02 1.90700384e+02 -4.98725264e+00 1.13954054e+02 -1.25595968e+01 -6.73640957e+00 8.55473786e+01 -18.0778 -8.1482 -6.9123 -0.0008 -0.0007 -0.0006 11.8634 28.5378 41.5878 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.0584 28.3256 41.5742 87.5375 93.7374 97.5049 145.2618 186.1157 218.2007 240.2538 258.7525 310.8181 335.9677 375.9549 412.9388 430.9332 464.1404 514.7046 552.7034 633.3049 708.2418 732.0698 772.0237 801.8323 811.7619 823.9281 829.2997 845.0397 935.5988 952.8380 963.2776 989.4790 1002.8859 1023.2374 1042.3594 1054.4373 1074.1387 1111.8668 1113.7017 1119.5007 1144.0105 1156.5748 1178.1651 1214.3631 1228.0814 1237.5292 1264.1621 1290.1048 1305.6824 1346.2276 1381.7919 1396.7351 1415.7532 1420.5285 1436.0406 1453.3075 1466.1461 1473.7737 1475.3300 1485.3513 1493.2159 1494.4475 1502.4551 1584.9572 1624.6939 2922.9893 2926.0363 2956.6808 2977.3668 3005.5955 3026.4499 3043.0106 3048.1177 3082.4293 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