Gaussian 09 GINC-KIMIK2025 CBGUSER 000079802 EM64L-G09RevD.01 12-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 122.10300000000001 0 1 AuxInfo=1/0/N:7,6,9,5,8,10,3,2,4,1/CRV:3.3,4.3,5.3,6.2,7.3,8.3,9.3,10.1/rA:19N1C3C3C3C3CCC3C3C2HHHHHHHHH/rB:;s2;s2;s3;s2;s3;s4;s5s8;s1s4;s5;s6;s6;s6;s7;s7;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30807.inp" -scrdir="/scratch/" chk=000079802.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 000079802 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 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 (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 1 2 2 2 3 3 4 4 5 5 6 6 6 7 7 7 8 8 9 10 3 4 6 5 7 8 10 9 11 12 13 14 15 16 17 9 18 19 1.1594 1.3949 1.3949 1.4976 1.3949 1.4937 1.3948 1.4315 1.3949 1.0868 1.0949 1.0941 1.0949 1.0947 1.0951 1.0959 1.3948 1.0874 1.0862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 2 2 5 2 2 8 3 3 9 2 2 2 12 12 13 3 3 3 15 15 16 4 4 9 5 5 8 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 4 6 6 5 7 7 8 10 10 9 11 11 12 13 14 13 14 14 15 16 17 16 17 17 9 18 18 8 19 19 119.9969 119.4845 120.5186 119.9943 121.1318 118.8738 120.0077 121.1742 118.8181 120.0001 120.9636 119.0362 111.7882 113.0087 109.9444 104.777 108.8477 108.2578 110.5305 111.0527 111.5381 109.6386 107.3516 106.5829 119.9925 120.9507 119.0568 120.0085 119.9965 119.995 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A31 A32 1 1 10 10 4 4 13 13 -1 -2 180.002 estimate D2E/DX2|estimate D2E/DX2 179.989 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 4 4 6 6 3 3 6 6 3 3 3 4 4 4 2 2 7 7 2 2 2 5 5 5 2 2 10 10 3 3 11 11 4 4 18 18 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 8 8 8 8 3 3 3 3 4 4 4 4 6 6 6 6 6 6 5 5 5 5 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 5 7 5 7 8 10 8 10 12 13 14 12 13 14 9 11 9 11 15 16 17 15 16 17 9 18 9 18 8 19 8 19 5 19 5 19 0.0 179.9732 -179.9997 -0.0265 0.0 -179.9765 179.9997 0.0232 37.8122 155.7277 -83.1958 -142.1875 -24.272 96.8045 0.0 179.9065 -179.9738 -0.0674 -70.1342 51.7833 170.5139 109.8393 -128.2432 -9.5126 0.0 -179.9878 179.9771 -0.0107 0.0 179.9743 -179.9083 0.066 0.0 -179.9743 179.988 0.0137 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 97 114 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 19 19 19 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= 3081 NPrTT= 15813 LenC2= 2991 LenP2D= 10972. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 5.99D-04 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00080 0.00827 0.01604 0.01661 0.02081 0.02153 0.02156 0.02156 0.02157 0.02160 0.02230 0.06533 0.07144 0.07154 0.07197 0.07740 0.08325 0.14317 0.15348 0.15956 0.16000 0.16004 0.16007 0.16012 0.16042 0.16402 0.22028 0.23362 0.24396 0.24977 0.25635 0.27514 0.32727 0.32863 0.33677 0.34153 0.34216 0.34231 0.34263 0.34661 0.35118 0.35200 0.35266 0.40573 0.41343 0.42575 0.43421 0.45150 0.46484 0.48193 1.21240 RFO step: Lambda=-5.58330015D-08. 1 2 3 0.00130001 0.00000179 0.00000000 0.00000173 0.00000008 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 2.26153 2.69794 2.70114 2.86519 2.67661 2.86781 2.68988 2.72448 2.67158 2.07177 2.09136 2.08191 2.09134 2.09157 2.09146 2.08410 2.65613 2.06789 2.06888 2.06763 2.10161 2.11395 2.08569 2.10268 2.09482 2.11741 2.10197 2.06381 2.12112 2.07603 2.08603 1.93953 1.95379 1.93958 1.88306 1.86100 1.88307 1.94820 1.94842 1.93944 1.86100 1.88157 1.88146 2.08607 2.08492 2.11220 2.08846 2.09772 2.09701 3.15634 3.14218 0.00014 3.14142 -3.14143 -0.00014 -0.00003 -3.14110 3.14153 0.00046 1.02863 3.13550 -1.04078 -2.11293 -0.00606 2.10084 -0.00016 -3.14158 -3.14145 0.00032 -1.04427 1.03677 3.13785 2.09702 -2.10513 -0.00405 -0.00005 3.14157 3.14103 -0.00054 0.00008 -3.14143 3.14150 -0.00001 0.00003 3.14153 -3.14159 -0.00009 0.00003 -0.00008 0.00007 -0.00001 0.00002 -0.00001 -0.00003 -0.00001 -0.00005 0.00000 -0.00001 -0.00002 0.00002 0.00001 0.00000 -0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00004 0.00005 0.00003 -0.00004 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00002 -0.00002 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00003 -0.00001 -0.00003 -0.00005 -0.00005 0.00002 0.00001 0.00002 0.00000 0.00005 -0.00002 -0.00001 -0.00001 0.00002 0.00001 -0.00003 0.00000 0.00000 0.00000 -0.00020 0.00020 0.00002 -0.00012 0.00010 -0.00001 0.00008 -0.00006 -0.00001 0.00002 0.00000 -0.00011 0.00006 0.00007 -0.00004 -0.00009 0.00010 0.00002 -0.00004 0.00001 -0.00003 0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00005 0.00000 -0.00001 -0.00001 -0.00009 -0.00009 0.00006 -0.00013 0.00014 -0.00006 0.00255 0.00247 0.00269 0.00247 0.00239 0.00261 0.00002 -0.00005 0.00002 -0.00005 0.00091 0.00085 0.00083 0.00091 0.00085 0.00083 -0.00012 -0.00009 0.00007 0.00010 -0.00007 0.00000 0.00000 0.00008 0.00012 0.00004 0.00009 0.00001 0.00005 -0.00015 0.00013 0.00000 0.00008 0.00002 -0.00009 -0.00004 -0.00014 0.00000 -0.00003 -0.00003 0.00002 0.00001 0.00000 -0.00004 0.00010 -0.00001 -0.00001 -0.00003 0.00008 -0.00005 0.00006 0.00001 -0.00007 -0.00003 -0.00004 0.00007 -0.00002 -0.00011 0.00013 -0.00008 0.00000 -0.00014 0.00020 0.00004 0.00000 -0.00004 -0.00010 0.00003 -0.00005 0.00005 0.00012 0.00003 -0.00006 0.00003 -0.00001 0.00005 -0.00004 0.00027 -0.00047 0.00001 0.00014 0.00008 0.00021 -0.00005 0.00008 -0.00012 0.00001 0.00061 0.00081 0.00071 0.00068 0.00088 0.00078 0.00000 0.00013 -0.00014 -0.00001 0.00073 0.00057 0.00067 0.00087 0.00070 0.00081 0.00009 0.00009 -0.00003 -0.00003 0.00004 -0.00004 -0.00009 -0.00017 -0.00009 -0.00001 -0.00009 -0.00001 0.00003 -0.00017 0.00012 -0.00003 0.00004 -0.00003 -0.00007 -0.00003 -0.00012 0.00000 0.00003 -0.00005 0.00001 0.00000 0.00003 -0.00003 0.00007 -0.00001 -0.00001 -0.00002 -0.00013 0.00015 0.00008 -0.00011 0.00004 -0.00004 0.00004 0.00001 -0.00003 -0.00009 0.00012 -0.00019 0.00005 -0.00007 0.00017 -0.00006 0.00010 -0.00002 -0.00015 0.00004 -0.00009 0.00010 0.00012 0.00003 -0.00006 0.00003 -0.00001 0.00004 -0.00003 0.00032 -0.00047 0.00000 0.00013 -0.00001 0.00013 0.00001 -0.00006 0.00001 -0.00005 0.00316 0.00328 0.00339 0.00315 0.00327 0.00339 0.00001 0.00007 -0.00012 -0.00006 0.00164 0.00142 0.00150 0.00178 0.00156 0.00164 -0.00002 0.00001 0.00004 0.00007 -0.00003 -0.00003 -0.00009 -0.00009 0.00003 0.00004 0.00000 0.00001 2.26156 2.69777 2.70127 2.86516 2.67664 2.86778 2.68981 2.72446 2.67146 2.07177 2.09139 2.08187 2.09135 2.09157 2.09149 2.08406 2.65620 2.06788 2.06887 2.06760 2.10148 2.11410 2.08577 2.10256 2.09486 2.11737 2.10200 2.06382 2.12109 2.07594 2.08616 1.93935 1.95384 1.93950 1.88323 1.86095 1.88317 1.94818 1.94828 1.93948 1.86092 1.88166 1.88158 2.08610 2.08486 2.11223 2.08845 2.09776 2.09697 3.15666 3.14171 0.00013 3.14155 -3.14143 -0.00002 -0.00002 -3.14116 3.14154 0.00041 1.03179 3.13878 -1.03739 -2.10978 -0.00279 2.10423 -0.00015 -3.14150 -3.14157 0.00026 -1.04262 1.03819 3.13936 2.09880 -2.10358 -0.00241 -0.00007 3.14157 3.14107 -0.00047 0.00005 -3.14146 3.14141 -0.00010 0.00006 3.14157 -3.14159 -0.00008 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000083 0.000019 0.005958 0.001300 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.107018e-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 1 2 2 2 3 3 4 4 5 5 6 6 6 7 7 7 8 8 9 10 3 4 6 5 7 8 10 9 11 12 13 14 15 16 17 9 18 19 1.1967 1.4277 1.4294 1.5162 1.4164 1.5176 1.4234 1.4417 1.4137 1.0963 1.1067 1.1017 1.1067 1.1068 1.1068 1.1029 1.4056 1.0943 1.0948 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 4 2 2 5 2 2 8 3 3 9 2 2 2 12 12 13 3 3 3 15 15 16 4 4 9 5 5 8 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 4 6 6 5 7 7 8 10 10 9 11 11 12 13 14 13 14 14 15 16 17 16 17 17 9 18 18 8 19 19 118.4664 120.4132 121.1204 119.5012 120.4744 120.0244 121.3186 120.4338 118.2475 121.5312 118.9479 119.5209 111.1271 111.9437 111.1295 107.8917 106.6275 107.8922 111.6237 111.6364 111.1219 106.6277 107.8059 107.7997 119.5227 119.4569 121.0204 119.6598 120.1905 120.1497 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A31 1 10 4 13 -1 180.8449 -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 4 4 6 6 3 3 6 6 3 3 3 4 4 4 2 2 7 7 2 2 2 5 5 5 2 2 10 10 3 3 11 11 4 4 18 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 8 8 8 3 3 3 3 4 4 4 4 6 6 6 6 6 6 5 5 5 5 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 5 7 5 7 8 10 8 10 12 13 14 12 13 14 9 11 9 11 15 16 17 15 16 17 9 18 9 18 8 19 8 19 5 19 5 0.0077 179.9901 -179.9905 -0.0081 -0.0019 -179.9719 179.9963 0.0263 58.9364 179.6509 -59.6323 -121.0618 -0.3473 120.3696 -0.0092 -179.9992 -179.9917 0.0183 -59.8321 59.4025 179.7856 120.1502 -120.6152 -0.2321 -0.0028 179.9986 179.9679 -0.0307 0.0044 -179.9904 179.9944 -0.0004 0.0016 179.9964 -179.9999 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 122.10300000000001 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0.48341 0.14930 -0.04279 -0.01141 0.04461 -0.09352 -0.00647 -0.12433 -0.04968 0.00795 0.01553 0.00427 0.00003 -0.00039 -0.00036 0.00002 -0.00019 -0.00004 -0.00007 -0.00027 -0.00010 -0.00004 0.00947 0.02874 -0.05409 0.01943 0.02564 0.07381 0.04216 0.09017 -0.07304 0.10204 0.09463 0.00439 -0.13204 0.12519 0.04565 -0.02420 -0.06545 -0.00910 -0.04807 0.11478 -0.00646 0.06092 -0.00018 0.00003 0.00090 0.00030 -0.00042 0.01491 -0.00059 0.03189 0.06043 -0.01866 -0.02604 0.02956 -0.04514 -0.02373 0.00685 -0.00577 0.06045 -0.00673 -0.04616 -0.02407 0.05853 0.09761 -0.04468 -0.02923 -0.05715 -0.02952 0.00856 0.00875 -0.02029 -0.04452 -0.17806 0.03367 0.07055 0.03576 -0.03244 0.00877 -0.00328 0.04942 -0.00523 0.02649 -0.03474 0.00704 0.01386 0.01281 0.01203 -0.01507 -0.12007 -0.08072 0.09949 -0.02513 0.03987 -0.00035 -0.01494 0.01617 -0.09638 -0.00346 -0.00088 0.01642 -0.06362 0.02059 0.28977 0.13966 0.35992 -0.02500 0.00023 0.03548 0.12873 0.48185 0.38615 0.17839 -0.13069 0.34319 0.96972 0.18757 -0.08278 0.89409 0.02270 -0.00213 0.01261 0.00109 0.00432 0.00924 -0.00120 0.00109 -0.01748 -0.00369 -0.00016 0.00292 0.00250 -0.00126 -0.00150 0.00156 -0.00005 0.00171 0.00036 -0.00005 0.00394 -0.00313 0.00309 0.00589 -0.00735 -0.01279 -0.00542 0.00282 -0.01793 0.04716 0.05036 0.00370 -0.06180 0.11647 0.04535 -0.01976 -0.04573 -0.00514 -0.05774 0.11831 -0.00682 0.06738 0.00004 -0.00027 0.00165 -0.00142 -0.00189 -0.02284 -0.00973 0.28471 0.51801 0.12247 0.06808 0.10661 -0.48936 -0.38452 0.11676 0.18572 0.21742 -0.00325 -0.35651 0.04663 0.45879 0.70804 -0.27072 -0.45842 0.01725 -0.18708 0.26499 0.25341 -0.56856 0.30443 -1.98030 1.08006 1.47002 1.08617 -1.63486 0.25153 -0.66182 0.93885 0.48117 0.20718 -0.40353 -0.02432 0.04519 -0.01685 -0.98837 0.00259 -1.61653 -1.56974 0.58054 0.47641 0.52997 2.85749 0.30075 -0.11957 -0.29942 1.40476 0.15060 -0.23780 0.43698 -0.00792 -0.71914 -0.88461 -1.71261 0.39691 0.27225 0.05598 -0.45209 -0.29677 -0.61546 -1.53063 0.52549 -1.20235 -3.29934 -0.82025 0.18712 -2.77710 -0.07312 -0.01714 -0.16490 -0.03618 -0.04984 -0.08945 -0.04475 0.02940 0.07023 0.02773 0.00003 0.00007 -0.00012 -0.00012 0.00005 -0.00034 -0.00037 -0.00001 -0.00002 -0.00008 0.00328 0.02657 -0.02264 0.05760 -0.04652 0.05228 -0.01585 -0.10845 -0.11155 0.02384 0.01433 0.00877 0.18428 0.10117 0.05300 0.04499 0.01657 -0.00148 -0.07402 -0.08083 0.00589 -0.06595 0.06566 -0.00007 -0.00050 0.00008 -0.00052 0.01940 -0.00044 0.03091 0.05063 0.00095 0.00467 -0.01642 -0.03533 -0.02456 0.01009 0.00715 -0.00928 0.01240 -0.01553 0.12516 0.00696 0.00688 -0.03773 -0.08106 -0.10035 -0.02358 -0.01835 0.01330 0.01858 -0.06896 -0.06566 -0.00033 -0.06968 -0.10461 0.02516 -0.00068 0.06285 0.00155 -0.09207 0.02944 -0.03456 -0.00164 0.02472 0.01039 0.05732 -0.06872 -0.08136 -0.02800 0.11056 -0.01482 0.00296 -0.04441 0.03487 -0.07359 0.01034 0.06411 -0.01110 -0.02036 0.02603 -0.12460 -0.20095 0.15890 -0.01397 -0.10909 -0.20791 0.09187 -0.14717 0.47214 0.91836 0.39652 -0.45082 0.17060 -0.13722 0.01542 0.32328 -0.88685 0.01834 0.01654 0.00082 0.00310 0.00532 0.00136 -0.00130 -0.00471 0.01395 -0.00204 -0.00044 -0.00083 0.00103 -0.00157 -0.00048 0.00171 0.00238 0.00069 0.00021 0.00039 0.01966 -0.01167 0.00359 0.00384 0.00462 -0.00432 0.00719 -0.00928 -0.02206 0.02463 0.04143 0.01223 0.12195 0.10080 0.04628 0.02373 0.01558 -0.00058 -0.06245 -0.09074 0.00746 -0.06960 0.08076 -0.00092 -0.00175 0.00216 -0.00632 0.11021 -0.00601 0.27271 0.60769 -0.19481 -0.31481 -0.12131 -0.46942 -0.44805 0.37721 0.08884 0.11570 0.14056 -0.23085 0.92886 0.02062 -0.13290 -0.01347 -0.73518 -0.38566 -0.12283 -0.04275 0.38400 -0.09762 0.14395 0.23631 0.19034 -2.10412 -2.32697 0.09125 -0.01961 0.72802 -0.20212 -1.01188 0.22206 -0.43956 0.05200 0.23730 0.17566 1.18491 -0.91854 -0.48784 -0.18578 1.15915 -1.88306 1.68667 -1.41665 -0.24099 -1.73260 0.61042 0.62579 -0.86800 0.00091 0.00297 1.07445 1.10034 -0.03961 -0.50058 0.30171 0.61004 -0.09730 0.87712 -0.83935 -2.67473 -1.02855 2.15826 -0.42341 0.28683 -0.12452 -1.29613 2.78219 -0.05070 -0.12331 0.00107 -0.02743 -0.06862 -0.04529 0.01205 0.07125 -0.01952 0.03683 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.16035 0.82967 0.94473 0.74665 1.07799 0.83310 0.83320 0.15406 0.20259 0.22072 1.17434 0.81377 0.75668 0.40333 0.92819 0.91395 0.76580 -0.04716 -0.04060 0.19393 1.17434 0.81390 0.75819 0.35488 0.91918 0.92511 0.76778 -0.18668 -0.09293 0.20455 1.17424 0.81391 0.75545 0.37166 0.87417 0.95109 0.83901 -0.07862 -0.19801 0.21637 1.17438 0.81400 0.75683 0.52617 0.94660 0.92755 0.75381 0.21610 0.07987 0.23892 1.17412 0.81427 0.72251 0.72506 0.94804 0.88210 0.93224 0.22381 0.15212 0.24035 1.17414 0.81428 0.72407 0.72358 0.90599 0.92014 0.93080 0.20054 0.20523 0.22872 1.17435 0.81399 0.75461 0.54613 0.94358 0.92829 0.75845 0.14467 0.10440 0.23183 1.17437 0.81413 0.75587 0.50667 0.92220 0.94773 0.76014 -0.04414 0.14534 0.23944 1.17455 0.81351 0.78375 0.31695 0.96048 0.80362 0.80045 0.16078 0.26519 0.20609 0.52035 0.23272 0.51403 0.24716 0.51239 0.22893 0.51065 0.23918 0.51209 0.24789 0.51280 0.25148 0.51493 0.25045 0.51743 0.22146 0.51952 0.23990 4.6959 0.0705 -0.0098 4.6964 -69.5691 -51.1032 -60.7368 -2.3980 0.0138 -0.0234 -9.0994 9.3665 -0.2671 -2.3980 0.0138 -0.0234 64.8771 21.7214 -0.4295 -2.4643 14.5914 0.4587 -6.7505 -1.6749 0.0869 -0.1688 -1404.8007 -657.7213 -77.3422 -6.2337 -1.8954 17.1694 -0.2143 1.4483 1.4244 -304.2310 -217.4044 -132.1496 -2.1231 0.4817 -0.8693 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 122.10300000000001 AuxInfo=1/0/N:7,6,9,5,8,10,3,2,4,1/CRV:3.3,4.3,5.3,6.2,7.3,8.3,9.3,10.1/rA:19N1C3C3C3C3CCC3C3C2HHHHHHHHH/rB:;s2;s2;s3;s2;s3;s4;s5s8;s1s4;s5;s6;s6;s6;s7;s7;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 3.587258 0.000000 4.937551 1.427687 0.000000 2.638412 1.429384 2.454957 0.000000 5.444280 2.456845 1.416399 2.806589 0.000000 3.693734 1.516193 2.555144 2.565576 3.849816 0.000000 6.128359 2.557141 1.517580 3.855287 2.541716 2.964880 0.000000 3.535237 2.486855 2.850040 1.423423 2.437396 3.878122 4.367395 0.000000 4.884578 2.859031 2.469660 2.444079 1.413738 4.375220 3.852634 1.405565 0.000000 1.196748 2.491886 3.782517 1.441734 4.248005 2.943822 5.048889 2.459119 3.747873 0.000000 6.540518 3.445510 2.170562 3.902924 1.096335 4.723531 2.729518 3.428150 2.174405 5.344315 0.000000 4.411117 2.175599 2.868465 3.302952 4.204035 1.106701 2.913418 4.528558 4.885275 3.714152 4.958545 0.000000 2.903962 2.181976 3.478844 2.674286 4.638396 1.101701 4.057815 4.095293 4.893121 2.465657 5.603391 1.785409 0.000000 4.403153 2.175623 2.873121 3.298997 4.207256 1.106692 2.923003 4.525706 4.885371 3.707232 4.963343 1.774962 1.785408 0.000000 6.278960 2.884462 2.183122 4.226238 3.281607 2.932642 1.106809 4.891168 4.510252 5.278320 3.502782 2.468669 3.992917 3.051325 0.000000 6.276121 2.881794 2.183240 4.224657 3.284395 2.926875 1.106756 4.891594 4.512474 5.275774 3.507116 3.032838 3.990087 2.472446 1.775102 0.000000 7.058148 3.474000 2.173837 4.628750 2.631151 4.057015 1.102857 4.861720 4.043790 5.930560 2.351759 3.977865 5.142776 3.985468 1.785455 1.785342 0.000000 3.479885 3.469943 3.944179 2.180723 3.437557 4.745282 5.461617 1.094279 2.181361 2.662863 4.342768 5.424889 4.768499 5.420614 5.964389 5.964821 5.937631 0.000000 5.698756 3.953792 3.457598 3.440121 2.180347 5.469984 4.721595 2.172551 1.094802 4.629457 2.504510 5.958923 5.969840 5.959024 5.405061 5.408149 4.716400 2.519386 0.000000 2.1278480 1.1486241 0.7530128 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= 116 116 116 116 116 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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= 3081 NPrTT= 15813 LenC2= 2984 LenP2D= 10911. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 6.49D-04 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 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= 116 116 116 116 116 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -402.362982151370 -402.407222377574 -0.044240226204 -402.472400927243 -0.065178549670 -402.200328287050 0.272072640193 -402.513933643343 -0.313605356293 -402.538011511542 -0.024077868199 -402.538308521826 -0.000297010284 -402.538335826633 -0.000027304807 -402.538342363225 -0.000006536592 -402.538339044582 0.000003318643 -402.538338921614 0.000000122968 -402.538339192527 -0.000000270913 -402.538339215473 -0.000000022946 -402.538339223961 -0.000000008488 -402.538339224958 -0.000000000997 -402.538339224983 -0.000000000024 -402.538339224990 -0.000000000007 -402.538339224994 -0.000000000004 -402.538339225 18 4.010439711319e+02 -1.868347575951e+03 5.978551358184e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=25693178. IVT= 61776 IEndB= 61776 NGot= 939524096 MDV= 914811590 LenX= 914811590 LenY= 914797225 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= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.84749287e+00 2.77379050e-02 -3.87106547e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.079505144 -0.018110388 -0.000036060 -0.004305940 -0.022434951 0.003691312 0.016637606 0.000583287 -0.001447677 -0.014359361 0.004725460 0.000001781 0.003772896 0.009154437 -0.000224558 -0.003346920 -0.006276714 0.005568873 0.006969074 -0.002364717 -0.002953477 -0.002127744 0.021585492 -0.000467228 -0.000147316 0.011010193 0.000294641 0.071231869 0.015283430 0.000116483 0.006337867 -0.000779644 -0.000136811 0.006365625 -0.003658928 -0.000279674 -0.007669247 0.001940309 -0.001609703 0.000093135 -0.006166734 -0.005845658 0.000902522 -0.007600641 0.004517170 -0.000670053 -0.007784470 -0.001565362 0.004064853 0.003117019 0.000357514 -0.005201182 0.001743026 -0.000010868 0.000957459 0.006034534 0.000029301 0.079505144 0.015840725 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -402.547432390463 -402.547439698948 -0.000007308485 -402.547439699322 -0.000000000374 -402.547439716144 -0.000000016822 -402.547439723698 -0.000000007554 -402.547439724195 -0.000000000498 -402.547439724264 -0.000000000069 -402.547439724277 -0.000000000013 -402.547439724 8 4.003579906293e+02 -1.852690722020e+03 5.904351290123e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=25691695. IVT= 61776 IEndB= 61776 NGot= 939524096 MDV= 914811590 LenX= 914811590 LenY= 914797225 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= 7021 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 O O O O O O O O O O O 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 -14.014595 -9.951355 -9.948170 -9.939791 -9.932743 -9.927110 -9.922439 -9.921972 -9.906464 -9.903824 -0.837700 -0.802501 -0.725885 -0.719491 -0.654217 -0.626588 -0.585121 -0.539113 -0.487212 -0.449996 -0.440153 -0.402775 -0.392355 -0.378094 -0.368136 -0.359218 -0.358301 -0.345479 -0.326221 -0.317948 -0.304490 -0.299306 -0.292397 -0.234223 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0.00716 1.39964 -0.73511 -0.12940 -0.00241 0.88762 -2.85878 -0.00143 -0.00171 -0.52440 -1.85595 -0.48618 -0.55097 -0.92521 -0.07847 -0.10366 -1.16009 0.89106 -0.08602 0.00418 -0.45486 -0.62274 0.04365 -1.48418 -2.32229 -0.00251 -1.47724 -1.41836 1.46203 0.44327 -0.43361 -1.26074 2.77427 -0.05529 -0.11208 -0.00149 -0.01789 -0.08089 0.02850 0.00454 0.08636 -0.02815 0.03406 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.16044 0.82963 0.95117 0.76787 1.05244 0.82250 0.83041 0.16160 0.21595 0.23584 1.17442 0.81381 0.75522 0.45063 0.91083 0.90066 0.75341 -0.06310 -0.04760 0.20443 1.17441 0.81395 0.75661 0.39781 0.90329 0.91275 0.75981 -0.18237 -0.10156 0.20792 1.17431 0.81396 0.75357 0.41279 0.86111 0.93537 0.83095 -0.08608 -0.18980 0.22906 1.17442 0.81404 0.75624 0.54312 0.93930 0.91500 0.74983 0.20559 0.07403 0.24558 1.17417 0.81429 0.72123 0.73881 0.94463 0.87118 0.92345 0.23440 0.15356 0.21434 1.17419 0.81431 0.72244 0.73736 0.89848 0.91081 0.92397 0.19336 0.20162 0.22677 1.17440 0.81403 0.75499 0.55981 0.93832 0.91410 0.75345 0.13422 0.10431 0.23504 1.17440 0.81416 0.75551 0.52096 0.91372 0.94058 0.75722 -0.03625 0.13695 0.24199 1.17461 0.81357 0.78649 0.35514 0.94832 0.78835 0.78718 0.14232 0.27501 0.21178 0.51609 0.24620 0.50671 0.26086 0.50924 0.22953 0.50667 0.26045 0.50732 0.26142 0.50736 0.26159 0.51148 0.25743 0.51361 0.22737 0.51495 0.24811 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 N C C C C C C C C C H H H H H H H H H -0.027841 0.147292 0.357380 0.264756 -0.417151 -0.790048 -0.803302 -0.382686 -0.219228 -0.282774 0.237705 0.232432 0.261231 0.232878 0.231255 0.231045 0.231098 0.259013 0.236947 0.00000 1.90382727e+00 -1.98680343e-03 -4.51634911e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.8390 -0.0050 -0.1148 4.8404 -69.9895 -50.5485 -61.5433 -2.5175 0.2729 0.0411 -9.2957 10.1452 -0.8495 -2.5175 0.2729 0.0411 68.6669 19.8605 -1.9775 -1.2258 13.2955 -2.8298 -5.9580 -2.1841 -0.6809 -0.4111 -1449.9080 -677.8841 -79.6832 -0.6359 18.9730 18.2922 0.3280 13.8388 0.5969 -312.6182 -226.5505 -137.3151 0.2505 4.0742 -1.0147 0 -402.5474397 9.179E-9 3.206E-5 -6.9111402,7.5427354,-0.6315952,-1.8717028,0.2029223,0.0305377 C01 [X(C9H9N1)] 1.9038273 -0.0019868 -0.0451635 @ -0.000035783 0.000000940 -0.000018719 0.000099574 -0.000061167 0.000010584 -0.000073871 -0.000026484 0.000002729 -0.000053418 0.000100519 -0.000002065 -0.000034144 0.000077712 -0.000002761 -0.000032532 -0.000012101 0.000040269 0.000029572 0.000020260 -0.000006121 -0.000015046 -0.000028379 -0.000012322 0.000055696 -0.000029557 0.000006656 0.000047313 -0.000022185 0.000019621 0.000000252 -0.000013666 0.000002650 0.000021983 0.000009753 -0.000016781 0.000022532 0.000003829 -0.000025723 0.000023889 -0.000003067 -0.000021055 -0.000008650 -0.000008511 0.000000055 -0.000012682 0.000001180 0.000000362 -0.000012421 0.000004175 0.000013763 -0.000011440 -0.000011781 0.000001405 -0.000010826 -0.000001471 0.000007453 122.10300000000001 AuxInfo=1/0/N:7,6,9,5,8,10,3,2,4,1/CRV:3.3,4.3,5.3,6.2,7.3,8.3,9.3,10.1/rA:19N1C3C3C3C3CCC3C3C2HHHHHHHHH/rB:;s2;s2;s3;s2;s3;s4;s5s8;s1s4;s5;s6;s6;s6;s7;s7;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000079802 EM64L-G09RevD.01 12-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C9H9N)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 122.10300000000001 0 1 AuxInfo=1/0/N:7,6,9,5,8,10,3,2,4,1/CRV:3.3,4.3,5.3,6.2,7.3,8.3,9.3,10.1/rA:19N1C3C3C3C3CCC3C3C2HHHHHHHHH/rB:;s2;s2;s3;s2;s3;s4;s5s8;s1s4;s5;s6;s6;s6;s7;s7;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31412.inp" -scrdir="/scratch/" chk=000079802-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000079802 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 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 (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| 0.000156 0.000054 0.012013 0.003491 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.849786e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 459.3501649204 118 276 118 35 35 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 122.10300000000001 AuxInfo=1/0/N:7,6,9,5,8,10,3,2,4,1/CRV:3.3,4.3,5.3,6.2,7.3,8.3,9.3,10.1/rA:19N1C3C3C3C3CCC3C3C2HHHHHHHHH/rB:;s2;s2;s3;s2;s3;s4;s5s8;s1s4;s5;s6;s6;s6;s7;s7;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 3.587259 0.000000 4.937552 1.427687 0.000000 2.638412 1.429384 2.454958 0.000000 5.444281 2.456844 1.416399 2.806589 0.000000 3.693734 1.516193 2.555145 2.565577 3.849816 0.000000 6.128359 2.557141 1.517580 3.855287 2.541716 2.964879 0.000000 3.535238 2.486854 2.850040 1.423423 2.437395 3.878122 4.367394 0.000000 4.884578 2.859030 2.469660 2.444079 1.413738 4.375220 3.852634 1.405564 0.000000 1.196749 2.491886 3.782518 1.441734 4.248005 2.943823 5.048889 2.459119 3.747873 0.000000 6.540519 3.445509 2.170561 3.902924 1.096335 4.723531 2.729519 3.428149 2.174405 5.344316 0.000000 4.411117 2.175600 2.868465 3.302952 4.204035 1.106700 2.913417 4.528558 4.885275 3.714152 4.958545 0.000000 2.903963 2.181977 3.478845 2.674286 4.638396 1.101701 4.057814 4.095294 4.893121 2.465657 5.603391 1.785409 0.000000 4.403153 2.175624 2.873122 3.298997 4.207256 1.106691 2.923003 4.525705 4.885371 3.707232 4.963343 1.774962 1.785407 0.000000 6.278960 2.884462 2.183122 4.226238 3.281607 2.932641 1.106808 4.891168 4.510251 5.278320 3.502782 2.468669 3.992916 3.051325 0.000000 6.276122 2.881794 2.183240 4.224657 3.284394 2.926875 1.106755 4.891594 4.512473 5.275775 3.507116 3.032838 3.990086 2.472446 1.775101 0.000000 7.058148 3.474000 2.173837 4.628750 2.631151 4.057015 1.102857 4.861719 4.043790 5.930560 2.351759 3.977865 5.142776 3.985468 1.785455 1.785341 0.000000 3.479886 3.469943 3.944179 2.180724 3.437557 4.745283 5.461617 1.094279 2.181361 2.662864 4.342768 5.424889 4.768500 5.420614 5.964388 5.964821 5.937631 0.000000 5.698756 3.953791 3.457598 3.440122 2.180348 5.469985 4.721595 2.172551 1.094803 4.629458 2.504510 5.958923 5.969841 5.959025 5.405061 5.408149 4.716401 2.519386 0.000000 C9H9N C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 122.10300000000001 AuxInfo=1/0/N:7,6,9,5,8,10,3,2,4,1/CRV:3.3,4.3,5.3,6.2,7.3,8.3,9.3,10.1/rA:19N1C3C3C3C3CCC3C3C2HHHHHHHHH/rB:;s2;s2;s3;s2;s3;s4;s5s8;s1s4;s5;s6;s6;s6;s7;s7;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;;;; 2.1278480 1.1486240 0.7530127 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= 3081 NPrTT= 15813 LenC2= 2984 LenP2D= 10911. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 6.49D-04 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 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= 116 116 116 116 116 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -402.386790940963 -402.417744452704 -0.030953511741 -402.465781950464 -0.048037497760 -402.288056203047 0.177725747417 -402.536145187756 -0.248088984709 -402.546750410045 -0.010605222289 -402.547272640737 -0.000522230692 -402.547311311195 -0.000038670458 -402.547315582681 -0.000004271486 -402.547393506867 -0.000077924186 -402.547393449114 0.000000057753 -402.547393604367 -0.000000155253 -402.547393664708 -0.000000060341 -402.547393696718 -0.000000032009 -402.547393697016 -0.000000000298 -402.547393697061 -0.000000000045 -402.547393697063 -0.000000000002 -402.547393697071 -0.000000000008 -402.547393697 18 4.003582428815e+02 -1.852691104230e+03 5.904353027315e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=25691891. IVT= 61972 IEndB= 61972 NGot= 939524096 MDV= 914811394 LenX= 914811394 LenY= 914797029 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= 7021 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 939523784 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=25688318. 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= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 4.84D-15 1.67D-09 XBig12= 3.19D+02 1.25D+01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 4.84D-15 1.67D-09 XBig12= 1.54D+02 3.88D+00. 57 vectors produced by pass 2 Test12= 4.84D-15 1.67D-09 XBig12= 1.17D+00 1.34D-01. 57 vectors produced by pass 3 Test12= 4.84D-15 1.67D-09 XBig12= 5.80D-04 4.38D-03. 33 vectors produced by pass 4 Test12= 4.84D-15 1.67D-09 XBig12= 8.43D-08 9.39D-05. 8 vectors produced by pass 5 Test12= 4.84D-15 1.67D-09 XBig12= 1.50D-11 5.22D-07. 1 vectors produced by pass 6 Test12= 4.84D-15 1.67D-09 XBig12= 2.46D-15 6.63D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 270 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 99.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 137.730 -4.752 111.123 0.007 -0.006 49.582 285.987 -21.852 212.670 0.000 -0.010 76.155 (Enter /mnt/data/applications/G09/g09/l716.exe) PT518.100S 2017-06-12T05:03:33.000+02:00 -14.01460 -9.95135 -9.94817 -9.93978 -9.93274 -9.92710 -9.92243 -9.92196 -9.90646 -9.90382 -0.83770 -0.80249 -0.72588 -0.71949 -0.65422 -0.62658 -0.58512 -0.53911 -0.48721 -0.44999 -0.44015 -0.40277 -0.39236 -0.37809 -0.36814 -0.35922 -0.35830 -0.34548 -0.32622 -0.31795 -0.30449 -0.29931 -0.29240 -0.23422 -0.23182 -0.07887 -0.05233 -0.01287 0.02790 0.07362 0.08035 0.09805 0.10604 0.11267 0.12361 0.13371 0.13658 0.13724 0.15773 0.16084 0.18605 0.19798 0.21145 0.22284 0.22900 0.23499 0.26239 0.26979 0.27860 0.29504 0.31411 0.31924 0.32367 0.33407 0.35201 0.35963 0.36882 0.37607 0.37987 0.38781 0.39777 0.41391 0.42149 0.43404 0.44359 0.46497 0.47762 0.50106 0.53081 0.54166 0.56417 0.60449 0.62155 0.62596 0.64304 0.70146 0.72448 0.73929 0.80905 0.84439 0.87302 0.91738 0.93833 0.97974 0.99213 0.99951 1.05314 1.07736 1.10923 1.13429 1.14284 1.15998 1.19554 1.20276 1.23427 1.35418 1.36927 1.43785 22.27219 22.52326 22.56244 22.59853 22.62170 22.64075 22.66735 22.69276 22.78170 31.49187 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 N C C C C C C C C C H H H H H H H H H -0.027864 0.147385 0.357429 0.264817 -0.417224 -0.790113 -0.803206 -0.382723 -0.219233 -0.282766 0.237707 0.232411 0.261233 0.232859 0.231222 0.231018 0.231084 0.259013 0.236951 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 N C C C C C C C C C -0.027864 0.147385 0.357429 0.264817 -0.179518 -0.063610 -0.109882 -0.123710 0.017718 -0.282766 0.00000 -1.89987779e+00 1.29248636e-01 5.81379038e-04 1.37729560e+02 -4.75202395e+00 1.11122997e+02 6.90280315e-03 -6.01271347e-03 4.95821733e+01 -11.4295 -8.4115 -0.0008 -0.0007 -0.0007 9.2297 71.6593 103.3325 146.8099 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 70.8914 103.3215 146.8099 157.8919 192.3204 250.7708 307.1237 383.8223 407.7423 442.5696 508.2750 512.4844 562.1521 598.0502 643.7383 729.3752 802.7968 805.9337 871.6729 920.5889 986.0087 990.5866 1026.5528 1053.6113 1060.1970 1091.0891 1178.4137 1200.9977 1240.6133 1266.6642 1367.6542 1396.4962 1408.7871 1432.1859 1451.0149 1461.5342 1474.7492 1477.0982 1481.7141 1591.9116 1597.2634 2171.3142 2974.9152 2977.3056 3046.6697 3051.3614 3089.3026 3098.5136 3128.7207 3149.1362 3170.3274 1.0293 3.9846 7.0965 1.1194 3.2074 2.7378 2.5445 3.4568 5.1768 6.5271 2.9884 5.3752 5.1368 4.7318 5.7443 2.2154 1.5231 4.8694 2.7314 1.3496 1.3534 1.4350 1.4467 1.6548 2.0043 1.9286 1.2226 3.9004 2.2834 2.0030 6.8347 1.2412 1.2227 1.8146 2.9520 1.0469 1.3014 1.0456 1.1419 6.4028 5.8145 12.6378 1.0377 1.0389 1.0967 1.0967 1.0983 1.0977 1.0881 1.0910 1.0996 0.0030 0.0251 0.0901 0.0164 0.0699 0.1014 0.1414 0.3000 0.5071 0.7532 0.4549 0.8318 0.9564 0.9971 1.4025 0.6944 0.5784 1.8635 1.2228 0.6739 0.7752 0.8297 0.8982 1.0823 1.3274 1.3527 1.0003 3.3147 2.0706 1.8934 7.5322 1.4262 1.4298 2.1930 3.6619 1.3176 1.6677 1.3441 1.4771 9.5600 8.7401 35.1048 5.4110 5.4260 5.9980 6.0165 6.1759 6.2094 6.2758 6.3749 6.5117 0.0299 1.5112 3.6498 2.4516 0.0543 4.1385 0.1392 1.2087 5.3900 0.1794 0.0435 1.6880 0.1931 0.1543 0.5872 14.9534 52.3632 0.1537 0.5655 1.4110 0.0310 8.2482 9.7034 1.3850 9.8660 7.3103 0.4134 0.5093 6.1215 0.3419 0.4544 5.9234 28.8991 2.6101 13.5847 0.0152 21.4312 34.7219 11.2736 1.4138 5.1142 37.4596 39.3749 6.8890 34.9104 0.3140 21.7178 6.7198 8.3124 11.1376 14.7992 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.00 0.00 -0.03 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 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 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.44 0.10 -0.28 0.00 0.00 0.50 -0.44 -0.10 -0.28 0.13 -0.16 0.13 -0.13 0.16 0.14 0.00 0.00 -0.23 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.28 0.00 0.00 -0.11 0.00 0.00 0.04 0.00 0.00 -0.10 0.00 0.00 0.05 0.00 0.00 -0.28 0.00 0.00 0.24 0.00 0.00 -0.11 0.00 0.00 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