Gaussian 09 GINC-KIMIK2021 CBGUSER 000023203 EM64L-G09RevD.01 28-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 124.09570000000001 0 1 AuxInfo=1/0/N:5,3,2,4,6,7,8,9,10,1/CRV:5.3,6.3,7.3,8.3,9.3,10.1/rA:24O1CCCCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s6;s7;s8;s1s9;s2;s2;s3;s3;s4;s4;s5;s5;s5;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30655.inp" -scrdir="/scratch/" chk=000023203.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 000023203 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 0 0 0 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 3 4 11 12 5 13 14 6 15 16 17 18 19 7 20 8 21 9 22 10 23 24 1.2252 1.529 1.53 1.0974 1.0976 1.5202 1.0962 1.0963 1.5019 1.0966 1.0969 1.0947 1.0947 1.0945 1.3414 1.0879 1.4458 1.0871 1.3385 1.0874 1.476 1.084 1.1028 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 11 2 2 2 5 5 13 2 2 2 6 6 15 3 3 3 17 17 18 4 4 7 6 6 8 7 7 9 8 8 10 1 1 9 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 4 11 12 11 12 12 5 13 14 13 14 14 6 15 16 15 16 16 17 18 19 18 19 19 7 20 20 8 21 21 9 22 22 10 23 23 9 24 24 111.2667 109.557 109.4059 109.8919 109.6649 106.9551 111.5016 109.8249 109.8907 109.2439 109.0462 107.2314 111.2614 109.7938 109.6656 108.5093 110.6805 106.8202 111.0097 110.9985 110.2619 108.3066 108.0732 108.0845 123.6009 116.4727 119.9258 123.1814 119.5283 117.2895 122.6655 117.009 120.3255 119.0262 123.0612 117.9125 121.9227 121.7441 116.3333 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 11 11 11 12 12 12 3 3 3 11 11 11 12 12 12 2 2 2 13 13 13 14 14 14 2 2 15 15 16 16 4 4 20 20 6 6 21 21 7 7 22 22 8 8 23 23 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 5 13 14 5 13 14 5 13 14 6 15 16 6 15 16 6 15 16 17 18 19 17 18 19 17 18 19 7 20 7 20 7 20 8 21 8 21 9 22 9 22 10 23 10 23 1 24 1 24 -178.5297 60.2331 -57.4973 59.7532 -61.4841 -179.2144 -57.1996 -178.4368 63.8328 178.6778 -61.1849 55.8934 -59.8001 60.3372 177.4155 57.4991 177.6364 -65.2853 60.3442 -60.1745 -179.9186 -178.0809 61.4004 -58.3437 -61.1797 178.3016 58.5575 -117.7542 62.5388 121.3517 -58.3553 4.4447 -175.2623 179.7651 0.0942 -0.5375 179.7916 -179.995 0.0497 -0.3172 179.7275 -179.9216 0.0182 0.0322 179.9721 179.9415 -0.0305 -0.0014 -179.9734 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 121 144 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 24 24 24 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= 3916 NPrTT= 19558 LenC2= 3489 LenP2D= 11946. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 2.15D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00181 0.00356 0.00393 0.00500 0.01084 0.01484 0.01608 0.02031 0.02189 0.02202 0.02830 0.02889 0.03576 0.03582 0.04135 0.04851 0.04888 0.05472 0.05562 0.05613 0.07055 0.08296 0.08423 0.09155 0.12194 0.12256 0.12809 0.14213 0.15993 0.16000 0.16000 0.16001 0.16021 0.16102 0.16245 0.21612 0.21726 0.21916 0.21946 0.21998 0.22026 0.22697 0.23996 0.28780 0.29623 0.30683 0.31996 0.33552 0.33941 0.33974 0.34029 0.34100 0.34130 0.34232 0.34273 0.34312 0.34369 0.34640 0.35074 0.35196 0.35361 0.36969 0.39198 0.57113 0.61826 0.82583 RFO step: Lambda=-3.87252730D-08. 1 2 3 0.00165008 0.00000145 0.00000000 0.00000079 0.00000005 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 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 2.39161 2.92090 2.94037 2.09663 2.09391 2.91717 2.09620 2.09551 2.84654 2.10020 2.09212 2.09035 2.09063 2.08869 2.59129 2.08397 2.74518 2.07804 2.60262 2.08368 2.77002 2.07428 2.12005 1.96326 1.90888 1.91446 1.90896 1.90631 1.85905 1.96692 1.90574 1.90605 1.91318 1.91281 1.85581 1.96827 1.88164 1.91413 1.90835 1.92398 1.86407 1.93845 1.93795 1.94395 1.87873 1.88096 1.88105 2.18796 2.02749 2.06764 2.15409 2.08093 2.04817 2.18167 2.03832 2.06319 2.11708 2.12061 2.04550 2.17620 2.10511 2.00187 -3.13908 1.01365 -1.00889 1.01926 -1.11119 -3.13373 -1.01368 3.13905 1.11652 -3.09808 -0.98962 1.03378 -0.97329 1.13518 -3.12461 1.05507 -3.11965 -1.09625 1.04792 -1.04201 -3.13853 -3.10901 1.08424 -1.01228 -1.07846 3.11480 1.01828 -2.11205 1.01399 2.07800 -1.07915 0.03379 -3.12336 3.13007 -0.01203 0.00436 -3.13774 3.13686 -0.00392 -0.00423 3.13817 -3.14121 0.00008 -0.00044 3.14086 -3.14128 0.00040 0.00059 -3.14091 -0.00003 0.00002 -0.00005 0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 -0.00003 0.00001 -0.00002 0.00001 -0.00005 0.00002 -0.00002 0.00002 0.00007 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00003 0.00002 0.00001 0.00002 0.00001 -0.00003 -0.00004 0.00002 0.00002 0.00001 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 0.00000 -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 -0.00001 -0.00001 -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 0.00001 0.00002 -0.00008 0.00006 0.00002 -0.00002 0.00003 0.00004 0.00006 0.00009 0.00004 0.00003 0.00003 0.00005 -0.00006 0.00006 -0.00003 0.00004 -0.00008 0.00006 0.00009 0.00009 0.00017 -0.00002 -0.00008 -0.00001 -0.00003 0.00015 -0.00001 -0.00005 -0.00002 0.00004 0.00002 0.00000 0.00001 0.00011 0.00002 0.00013 -0.00019 -0.00002 -0.00007 -0.00004 -0.00004 -0.00003 0.00001 0.00007 0.00003 -0.00001 -0.00003 0.00004 -0.00008 0.00009 0.00000 -0.00005 0.00007 -0.00002 -0.00003 0.00003 0.00001 0.00003 -0.00004 0.00001 0.00005 0.00007 0.00004 0.00015 0.00017 0.00015 0.00021 0.00024 0.00021 0.00005 -0.00010 -0.00010 -0.00008 -0.00023 -0.00023 -0.00002 -0.00017 -0.00018 0.00014 0.00018 0.00018 0.00010 0.00013 0.00014 0.00012 0.00016 0.00016 -0.00206 -0.00192 -0.00203 -0.00189 -0.00182 -0.00168 0.00031 0.00020 0.00016 0.00006 -0.00016 -0.00010 -0.00006 0.00000 0.00005 0.00003 -0.00001 -0.00004 0.00000 0.00004 0.00002 0.00007 -0.00006 0.00005 -0.00016 0.00001 -0.00002 0.00003 0.00000 -0.00002 0.00002 0.00001 -0.00002 -0.00002 0.00000 -0.00004 0.00000 -0.00002 0.00002 -0.00003 -0.00001 -0.00001 -0.00012 -0.00004 0.00003 0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00005 -0.00002 -0.00001 0.00006 0.00004 -0.00001 0.00005 -0.00003 0.00005 0.00000 -0.00005 -0.00001 -0.00002 -0.00001 0.00002 0.00000 0.00001 0.00001 0.00005 -0.00004 -0.00001 -0.00003 0.00004 -0.00002 0.00012 -0.00001 -0.00012 -0.00013 0.00010 0.00003 0.00005 0.00010 -0.00015 -0.00027 -0.00029 -0.00026 -0.00028 -0.00030 -0.00027 -0.00026 -0.00029 -0.00026 -0.00025 -0.00024 -0.00024 -0.00025 -0.00025 -0.00025 -0.00024 -0.00023 -0.00024 -0.00004 -0.00002 -0.00004 -0.00006 -0.00004 -0.00006 -0.00003 0.00000 -0.00002 -0.00046 -0.00036 -0.00045 -0.00035 -0.00041 -0.00031 0.00014 0.00022 0.00004 0.00011 0.00005 -0.00009 -0.00003 -0.00017 -0.00010 -0.00003 0.00004 0.00011 -0.00002 -0.00001 -0.00008 -0.00007 -0.00005 0.00007 -0.00025 0.00007 0.00001 0.00001 0.00003 0.00003 0.00008 0.00010 0.00002 0.00002 0.00003 0.00000 -0.00006 0.00004 -0.00001 0.00001 -0.00008 0.00006 -0.00002 0.00006 0.00020 -0.00001 -0.00009 -0.00003 -0.00002 0.00016 -0.00001 -0.00010 -0.00004 0.00004 0.00007 0.00003 0.00000 0.00016 -0.00001 0.00018 -0.00019 -0.00007 -0.00008 -0.00006 -0.00005 -0.00001 0.00001 0.00008 0.00004 0.00004 -0.00007 0.00003 -0.00011 0.00013 -0.00002 0.00007 0.00006 -0.00014 -0.00016 0.00012 0.00004 0.00008 0.00006 -0.00014 -0.00022 -0.00022 -0.00022 -0.00013 -0.00013 -0.00013 -0.00005 -0.00005 -0.00005 -0.00019 -0.00034 -0.00034 -0.00033 -0.00048 -0.00048 -0.00026 -0.00041 -0.00041 0.00009 0.00015 0.00014 0.00003 0.00009 0.00008 0.00009 0.00015 0.00014 -0.00252 -0.00228 -0.00248 -0.00224 -0.00223 -0.00199 0.00045 0.00042 0.00020 0.00017 -0.00011 -0.00019 -0.00009 -0.00016 -0.00005 0.00000 0.00003 0.00007 -0.00002 0.00004 -0.00006 0.00000 2.39157 2.92096 2.94012 2.09669 2.09392 2.91718 2.09623 2.09554 2.84662 2.10029 2.09214 2.09037 2.09066 2.08869 2.59123 2.08401 2.74517 2.07805 2.60254 2.08373 2.77000 2.07433 2.12026 1.96325 1.90879 1.91443 1.90894 1.90646 1.85904 1.96682 1.90571 1.90609 1.91325 1.91284 1.85581 1.96843 1.88163 1.91431 1.90816 1.92391 1.86399 1.93839 1.93790 1.94394 1.87874 1.88103 1.88109 2.18801 2.02742 2.06767 2.15398 2.08106 2.04815 2.18175 2.03838 2.06305 2.11692 2.12073 2.04554 2.17628 2.10517 2.00174 -3.13930 1.01343 -1.00911 1.01914 -1.11132 -3.13385 -1.01373 3.13900 1.11647 -3.09828 -0.98996 1.03343 -0.97362 1.13470 -3.12509 1.05481 -3.12006 -1.09666 1.04801 -1.04185 -3.13839 -3.10898 1.08434 -1.01220 -1.07837 3.11495 1.01842 -2.11457 1.01171 2.07552 -1.08139 0.03156 -3.12535 3.13052 -0.01161 0.00456 -3.13756 3.13675 -0.00411 -0.00432 3.13800 -3.14126 0.00008 -0.00041 3.14093 -3.14130 0.00043 0.00053 -3.14092 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000066 0.000014 0.007140 0.001650 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.601434e-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 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 3 4 11 12 5 13 14 6 15 16 17 18 19 7 20 8 21 9 22 10 23 24 1.2656 1.5457 1.556 1.1095 1.1081 1.5437 1.1093 1.1089 1.5063 1.1114 1.1071 1.1062 1.1063 1.1053 1.3712 1.1028 1.4527 1.0997 1.3772 1.1026 1.4658 1.0977 1.1219 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 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 3 3 3 4 4 11 2 2 2 5 5 13 2 2 2 6 6 15 3 3 3 17 17 18 4 4 7 6 6 8 7 7 9 8 8 10 1 1 9 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 4 11 12 11 12 12 5 13 14 13 14 14 6 15 16 15 16 16 17 18 19 18 19 19 7 20 20 8 21 21 9 22 22 10 23 23 9 24 24 112.4865 109.3708 109.6905 109.3753 109.2233 106.5157 112.696 109.1911 109.2086 109.6171 109.5958 106.33 112.7735 107.8098 109.6716 109.3407 110.236 106.8036 111.0649 111.0365 111.3801 107.6436 107.7708 107.7761 125.361 116.1664 118.4669 123.42 119.2285 117.3515 125.0008 116.7874 118.2119 121.2996 121.5019 117.1986 124.6873 120.6137 114.699 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 11 11 11 12 12 12 3 3 3 11 11 11 12 12 12 2 2 2 13 13 13 14 14 14 2 2 15 15 16 16 4 4 20 20 6 6 21 21 7 7 22 22 8 8 23 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 5 13 14 5 13 14 5 13 14 6 15 16 6 15 16 6 15 16 17 18 19 17 18 19 17 18 19 7 20 7 20 7 20 8 21 8 21 9 22 9 22 10 23 10 23 1 24 1 -179.8561 58.0779 -57.8049 58.3994 -63.6665 -179.5493 -58.0795 179.8545 63.9717 -177.5071 -56.7011 59.2311 -55.7652 65.0408 -179.0269 60.4513 -178.7427 -62.8105 60.0413 -59.7027 -179.8244 -178.1334 62.1226 -57.9991 -61.7912 178.4648 58.3431 -121.0115 58.0971 119.0606 -61.8308 1.936 -178.9554 179.3398 -0.6891 0.2499 -179.779 179.7291 -0.2247 -0.2426 179.8036 -179.9783 0.0048 -0.0251 179.958 -179.9823 0.0227 0.0339 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 124.09570000000001 AuxInfo=1/0/N:5,3,2,4,6,7,8,9,10,1/CRV:5.3,6.3,7.3,8.3,9.3,10.1/rA:24O1CCCCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s6;s7;s8;s1s9;s2;s2;s3;s3;s4;s4;s5;s5;s5;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.199295 0.000000 9.555075 1.528985 0.000000 7.309756 1.529982 2.525000 0.000000 10.545403 2.520492 1.520246 3.878303 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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 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 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 1 O 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|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13250 0.85919 0.97788 0.84143 1.15566 0.94441 1.28476 0.26813 0.33977 0.38437 1.17429 0.81424 0.72881 0.59218 0.86737 0.89407 0.90822 0.04918 0.15388 0.17047 1.17426 0.81427 0.72659 0.58898 0.86680 0.90024 0.90885 0.06706 0.13583 0.17497 1.17423 0.81417 0.72704 0.64059 0.87684 0.90269 0.91532 0.08716 0.16173 0.17264 1.17422 0.81434 0.72647 0.67123 0.90564 0.89932 0.91915 0.18941 0.18003 0.21729 1.17447 0.81398 0.76197 0.48914 0.92285 0.72362 0.93224 0.02286 0.21702 0.10815 1.17439 0.81403 0.76185 0.46929 0.91802 0.78100 0.93312 0.03761 0.23003 0.11437 1.17445 0.81398 0.77122 0.46337 0.93558 0.72522 0.94495 0.03693 0.22308 0.08178 1.17440 0.81404 0.76156 0.49629 0.91669 0.77066 0.93940 0.02899 0.22771 0.13919 1.17459 0.81399 0.80019 0.44569 0.87826 0.68530 0.95010 0.08362 0.16725 0.13926 0.51840 0.28119 0.51706 0.26947 0.51903 0.27978 0.51931 0.27692 0.51460 0.27147 0.51752 0.26946 0.51523 0.27077 0.51538 0.27224 0.51572 0.26321 0.52128 0.24004 0.51990 0.23377 0.51923 0.24628 0.51591 0.21494 0.52022 0.31574 -5.4179 1.0347 -1.0991 5.6242 -89.5169 -63.8481 -56.9978 2.9158 -5.2135 -0.6364 -19.3960 6.2728 13.1232 2.9158 -5.2135 -0.6364 -155.9700 0.9317 0.1451 10.0233 29.8664 -24.4881 20.4825 1.9401 -0.0636 3.1066 -5684.0440 -212.6859 -148.3999 95.1001 -132.0057 -32.4048 -4.1545 8.0528 -2.8452 -810.6422 -755.8927 -65.5692 3.9121 0.9226 -8.8267 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.09570000000001 AuxInfo=1/0/N:5,3,2,4,6,7,8,9,10,1/CRV:5.3,6.3,7.3,8.3,9.3,10.1/rA:24O1CCCCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s6;s7;s8;s1s9;s2;s2;s3;s3;s4;s4;s5;s5;s5;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.427161 0.000000 9.834850 1.545672 0.000000 7.481000 1.555977 2.578731 0.000000 10.878077 2.571649 1.543698 3.959546 0.000000 6.129921 2.550414 3.922519 1.506326 5.121581 0.000000 4.926965 3.658530 4.982806 2.557365 6.185533 1.371250 0.000000 3.651883 4.868771 6.295152 3.901078 7.396361 2.486944 1.452685 0.000000 2.421133 6.066525 7.442595 5.067525 8.548978 3.761980 2.510431 1.377247 0.000000 1.265587 7.293447 8.733628 6.368935 9.771490 4.964027 3.846873 2.478522 1.465832 0.000000 8.607191 1.109487 2.181207 2.190311 2.803236 2.770306 4.028854 5.028543 6.324362 7.410930 0.000000 8.108034 1.108050 2.184265 2.187273 2.805149 2.803546 3.616931 4.738621 5.822227 7.030791 1.776992 0.000000 10.268347 2.178711 1.109262 2.801562 2.182489 4.191220 5.352679 6.661389 7.859738 9.137398 2.531974 3.096261 0.000000 9.857684 2.178667 1.108897 2.799522 2.181943 4.215441 5.052651 6.448713 7.465210 8.835794 3.094461 2.538138 1.775337 0.000000 8.082865 2.171185 2.772268 1.111376 4.214600 2.147799 3.256925 4.508892 5.702037 6.953460 2.531013 3.088492 2.533941 3.089527 0.000000 7.498985 2.192376 2.820041 1.107102 4.256637 2.156001 2.684262 4.135030 5.089993 6.496833 3.104705 2.538653 3.143502 2.585570 1.781076 0.000000 10.681634 2.840524 2.198659 4.286007 1.106164 5.298112 6.206967 7.360248 8.425313 9.626768 3.170214 2.622133 3.109097 2.547205 4.785963 4.477684 0.000000 11.060344 2.837500 2.198411 4.285348 1.106313 5.275700 6.452040 7.544888 8.775478 9.902215 2.615967 3.164720 2.549528 3.108521 4.444304 4.822216 1.785877 0.000000 11.863775 3.534822 2.201973 4.775124 1.105287 6.056388 7.107670 8.376649 9.509476 10.772255 3.817748 3.822187 2.527700 2.529360 4.894372 4.944362 1.786498 1.786679 0.000000 6.285403 2.875892 4.307850 2.224914 5.339222 1.102791 2.130272 2.707927 4.083401 5.045684 2.646429 3.204586 4.481862 4.834885 2.583078 3.123773 5.571150 5.262159 6.323074 0.000000 5.105475 3.946344 5.065305 2.792948 6.324381 2.135920 1.099651 2.188016 2.752063 4.211050 4.566516 3.821931 5.490995 4.891625 3.537141 2.457899 6.289142 6.766224 7.159875 3.105645 0.000000 3.939478 5.029901 6.523555 4.215572 7.529732 2.709611 2.184005 1.102634 2.132697 2.674803 4.943700 4.971940 6.828204 6.852193 4.715060 4.699395 7.541878 7.516026 8.551733 2.461437 3.141958 0.000000 2.688559 6.309145 7.566327 5.255610 8.716776 4.160389 2.795613 2.163682 1.097659 2.196446 6.740559 6.014178 8.023026 7.426525 5.930427 5.041848 8.550640 9.073635 9.617048 4.716316 2.584266 3.122459 0.000000 2.075194 7.308739 8.804931 6.476816 9.777098 4.992406 4.107462 2.654789 2.186685 1.121883 7.256591 7.102923 9.161948 9.044740 6.996627 6.788062 9.675518 9.781764 10.812356 4.825570 4.717833 2.366003 3.149261 0.000000 6.8553057 0.2779240 0.2752226 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= 123 123 123 123 123 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 3916 NPrTT= 19558 LenC2= 3463 LenP2D= 11833. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 2.25D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 123 123 123 123 123 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -425.697304752751 -425.724462803453 -0.027158050701 -425.862936951840 -0.138474148387 -423.650602465081 2.212334486759 -425.749237456407 -2.098634991326 -425.946020294980 -0.196782838573 -425.952165182301 -0.006144887320 -425.953182122423 -0.001016940122 -425.953597005432 -0.000414883009 -425.953598193466 -0.000001188034 -425.953680963491 -0.000082770026 -425.953680849561 0.000000113931 -425.953681045458 -0.000000195898 -425.953681048700 -0.000000003241 -425.953681051839 -0.000000003140 -425.953681052476 -0.000000000637 -425.953681052488 -0.000000000011 -425.953681052491 -0.000000000004 -425.953681052 18 4.243581592424e+02 -1.904105313108e+03 5.970760775315e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227462. IVT= 69286 IEndB= 69286 NGot= 939524096 MDV= 905369915 LenX= 905369915 LenY= 905353090 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.13156109e+00 4.07066299e-01 -4.32400349e-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 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.053127694 -0.012717130 0.021782348 -0.004211597 0.002635701 0.003337048 0.000188810 -0.002551519 -0.002895390 0.009444539 -0.000669370 -0.004639291 -0.005897196 -0.000997524 0.001183066 -0.021643624 0.008305180 -0.000374301 0.017214944 -0.004416383 0.002705724 -0.029872491 0.005901369 -0.002837029 0.032241635 -0.005742961 -0.005739256 -0.041753451 0.008234649 0.001081793 -0.000615702 -0.000183047 -0.007322640 0.002746409 -0.005782405 0.000915327 -0.001564030 0.007950686 -0.000545017 0.001881161 0.001259244 0.007663932 -0.005696117 0.007223841 -0.001927788 0.001599903 -0.000460688 0.006135542 0.001626298 -0.006961060 0.000902377 -0.001489842 -0.000758530 -0.007137404 -0.007558665 -0.001166594 0.001905025 0.000558303 0.000110640 -0.009152935 -0.000025137 -0.000542428 0.008101094 0.001568185 0.000571379 -0.009081202 0.000981973 -0.000978541 0.007982095 -0.002852001 0.001735492 -0.012043116 0.053127694 0.011396209 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -425.962324945903 -425.962401946086 -0.000077000183 -425.962402197117 -0.000000251031 -425.962476538420 -0.000074341304 -425.962473227213 0.000003311207 -425.962476725574 -0.000003498361 -425.962476845193 -0.000000119619 -425.962476854064 -0.000000008871 -425.962476854946 -0.000000000883 -425.962476854961 -0.000000000015 -425.962476854988 -0.000000000027 -425.962476855 11 4.236813257548e+02 -1.887122049868e+03 5.889594339386e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227462. IVT= 69286 IEndB= 69286 NGot= 939524096 MDV= 905369915 LenX= 905369915 LenY= 905353090 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 O O O O O O O O O O O O O O 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 -18.750131 -9.975174 -9.937478 -9.931444 -9.924363 -9.916070 -9.914385 -9.905673 -9.901542 -9.889255 -0.937046 -0.763397 -0.735937 -0.703565 -0.659763 -0.602224 -0.558021 -0.528665 -0.519410 -0.504690 -0.439787 -0.434974 -0.416643 -0.390779 -0.383704 -0.374017 -0.357075 -0.346769 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15.958613 15.958897 15.957685 2.666142 1.499718 1.428337 1.489242 1.495300 1.542734 1.623127 1.201447 1.112301 1.391431 1.086602 1.213120 1.080406 1.090139 1.157096 1.410331 1.147305 1.895722 1.449726 1.304617 1.171332 1.119582 1.276764 1.210343 1.334708 1.055403 1.394470 2.264757 1.682114 1.714442 1.346692 0.956718 1.012014 1.128669 1.059246 1.039638 1.079074 1.251347 1.104390 1.103824 1.140340 1.384130 1.147356 1.110259 1.057809 1.262272 1.475918 1.408369 1.461067 1.265894 1.596939 1.226397 1.258249 1.210782 1.395437 1.228641 1.083704 1.363826 1.269938 1.111935 1.488371 1.659160 1.550708 2.052655 1.775104 1.592121 1.621393 1.570717 2.222296 1.711842 2.076813 1.687499 2.708467 2.140867 1.897336 2.431685 2.596642 1.617822 2.460162 2.749622 2.236316 2.330030 2.668832 2.244289 2.931525 2.720926 2.816529 2.887469 2.998538 2.929769 3.100985 3.061144 3.048518 2.564204 2.689585 2.573541 2.599569 2.602092 2.595433 2.709962 2.545466 2.731552 2.680744 2.704096 2.718614 2.776269 2.711780 5.064689 57.407112 57.406214 57.408264 57.401605 57.404509 57.390619 57.371164 57.394485 57.390244 105.845035 4.236813257548D+02 PT655.300S 2017-04-28T02:51:45.000+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 O C C C C C C C C C H H H H H H H H H H H H H H -0.188097 -0.352703 -0.357844 -0.472418 -0.697103 -0.166296 -0.233710 -0.170570 -0.268939 -0.138252 0.200409 0.213468 0.201186 0.203775 0.213924 0.213021 0.213994 0.212380 0.221071 0.238682 0.246336 0.234494 0.269152 0.164042 0.00000 -9.91607 -9.91438 -9.90567 -9.90154 -9.88926 -0.93705 -0.76340 -0.73594 -0.70357 -0.65976 -0.60222 -0.55802 -0.52866 -0.51941 -0.50469 -0.43979 -0.43497 -0.41664 -0.39078 -0.38370 -0.37402 -0.35708 -0.34677 -0.34443 -0.34012 -0.32959 -0.31662 -0.30674 -0.29651 -0.29061 -0.28979 -0.21798 -0.19532 -0.10961 -0.02303 0.02123 0.07553 0.07832 0.08925 0.09904 0.11208 0.11876 0.12788 0.13469 0.14820 0.15057 0.15542 0.16527 0.16888 0.17452 0.18676 0.19239 0.20979 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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 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 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 1 O 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|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13257 0.85913 0.98055 0.86179 1.11155 0.94138 1.29883 0.26770 0.35167 0.41153 1.17433 0.81427 0.72728 0.60926 0.85496 0.88641 0.90304 0.04734 0.15893 0.17230 1.17431 0.81429 0.72497 0.60713 0.85366 0.89278 0.90402 0.06088 0.13834 0.17320 1.17427 0.81420 0.72503 0.65748 0.86819 0.89452 0.91173 0.08352 0.15960 0.17297 1.17426 0.81437 0.72473 0.68636 0.89578 0.89323 0.91180 0.18749 0.18603 0.21717 1.17452 0.81402 0.76355 0.50031 0.91558 0.70906 0.92632 0.01548 0.22228 0.09841 1.17442 0.81408 0.76024 0.49273 0.90842 0.77192 0.92795 0.03713 0.23686 0.11133 1.17450 0.81403 0.77045 0.48918 0.92505 0.71203 0.93662 0.03041 0.23109 0.07428 1.17443 0.81408 0.76118 0.50023 0.90712 0.76317 0.93390 0.02210 0.23628 0.13660 1.17464 0.81404 0.79705 0.45163 0.86817 0.67639 0.94264 0.07408 0.17996 0.14128 0.51345 0.29237 0.51283 0.27698 0.51367 0.29172 0.51400 0.28696 0.50759 0.28540 0.51285 0.27466 0.51056 0.27665 0.51068 0.27865 0.51095 0.26942 0.51466 0.25940 0.51367 0.24516 0.51265 0.26553 0.51032 0.23180 0.51201 0.33309 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 O C C C C C C C C C H H H H H H H H H H H H H H -0.216702 -0.348109 -0.343579 -0.461516 -0.691212 -0.139533 -0.235079 -0.157626 -0.249094 -0.119874 0.194177 0.210198 0.194617 0.199034 0.207012 0.212489 0.212786 0.210677 0.219631 0.225937 0.241176 0.221821 0.257880 0.154891 0.00000 -2.40248119e+00 3.68430756e-01 -3.59197167e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.1065 0.9365 -0.9130 6.2450 -93.2719 -64.1414 -57.1096 2.7273 -4.1914 -0.4525 -21.7643 7.3662 14.3981 2.7273 -4.1914 -0.4525 -198.9226 -0.4888 0.7313 7.7480 25.9714 -19.2312 19.7003 1.4456 0.3341 2.2676 -6147.7776 -201.3064 -148.0452 82.7039 -97.6129 -45.6669 -10.0729 15.4529 -7.3986 -848.2403 -798.4924 -64.2767 -0.9404 3.6576 -13.5188 0 -425.9624769 7.002E-9 2.223E-5 -16.1811881,5.4765884,10.7045997,2.0276513,-3.1161894,-0.3364534 C01 [X(C9H14O1)] -2.4024812 0.3684308 -0.3591972 @ -0.000023137 0.000007069 -0.000014475 0.000058806 0.000019145 0.000020788 -0.000025181 0.000006236 0.000009941 -0.000056492 -0.000053213 -0.000007771 -0.000007270 -0.000009109 0.000002799 0.000055707 -0.000000850 0.000011876 -0.000023836 0.000007985 -0.000008914 0.000009149 0.000004185 0.000040071 -0.000030310 0.000011614 -0.000040632 0.000021649 -0.000016257 0.000079917 -0.000007324 -0.000000381 -0.000019559 -0.000006021 -0.000005279 -0.000000924 0.000004354 0.000011292 -0.000002214 -0.000000259 0.000003527 0.000008913 0.000001375 0.000020903 -0.000012679 0.000007054 0.000005402 0.000005426 0.000010581 -0.000003655 0.000005552 0.000005554 0.000001392 -0.000008455 0.000000543 0.000008238 0.000004731 -0.000003565 -0.000011776 -0.000015732 0.000006401 -0.000003030 0.000005518 0.000016195 -0.000008263 -0.000022717 0.000002633 -0.000000025 0.000022540 -0.000016605 0.000004848 -0.000064000 124.09570000000001 AuxInfo=1/0/N:5,3,2,4,6,7,8,9,10,1/CRV:5.3,6.3,7.3,8.3,9.3,10.1/rA:24O1CCCCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s6;s7;s8;s1s9;s2;s2;s3;s3;s4;s4;s5;s5;s5;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000023203 EM64L-G09RevD.01 28-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C9H14O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 124.09570000000001 0 1 AuxInfo=1/0/N:5,3,2,4,6,7,8,9,10,1/CRV:5.3,6.3,7.3,8.3,9.3,10.1/rA:24O1CCCCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s6;s7;s8;s1s9;s2;s2;s3;s3;s4;s4;s5;s5;s5;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31171.inp" -scrdir="/scratch/" chk=000023203-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 000023203 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000108 0.000034 0.023463 0.010038 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.392226e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 448.5188142153 128 296 128 38 38 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 24 24 24 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 0 124.09570000000001 AuxInfo=1/0/N:5,3,2,4,6,7,8,9,10,1/CRV:5.3,6.3,7.3,8.3,9.3,10.1/rA:24O1CCCCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s6;s7;s8;s1s9;s2;s2;s3;s3;s4;s4;s5;s5;s5;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.427162 0.000000 9.834850 1.545671 0.000000 7.481000 1.555978 2.578731 0.000000 10.878078 2.571649 1.543698 3.959546 0.000000 6.129921 2.550415 3.922519 1.506326 5.121582 0.000000 4.926966 3.658530 4.982805 2.557365 6.185534 1.371249 0.000000 3.651883 4.868772 6.295152 3.901078 7.396361 2.486944 1.452685 0.000000 2.421133 6.066525 7.442594 5.067524 8.548977 3.761979 2.510431 1.377246 0.000000 1.265587 7.293448 8.733627 6.368934 9.771490 4.964027 3.846873 2.478522 1.465832 0.000000 8.607192 1.109487 2.181207 2.190312 2.803237 2.770306 4.028854 5.028544 6.324361 7.410929 0.000000 8.108035 1.108049 2.184265 2.187273 2.805149 2.803546 3.616930 4.738621 5.822226 7.030790 1.776992 0.000000 10.268347 2.178711 1.109262 2.801562 2.182490 4.191221 5.352678 6.661389 7.859737 9.137398 2.531974 3.096260 0.000000 9.857685 2.178667 1.108897 2.799523 2.181943 4.215441 5.052652 6.448714 7.465210 8.835795 3.094461 2.538139 1.775337 0.000000 8.082865 2.171186 2.772268 1.111376 4.214600 2.147799 3.256925 4.508892 5.702037 6.953460 2.531013 3.088492 2.533941 3.089527 0.000000 7.498986 2.192376 2.820040 1.107102 4.256637 2.156001 2.684262 4.135030 5.089993 6.496833 3.104705 2.538653 3.143501 2.585570 1.781076 0.000000 10.681635 2.840524 2.198659 4.286008 1.106164 5.298112 6.206968 7.360248 8.425313 9.626768 3.170214 2.622133 3.109097 2.547206 4.785964 4.477685 0.000000 11.060344 2.837499 2.198411 4.285348 1.106313 5.275700 6.452040 7.544888 8.775477 9.902215 2.615966 3.164720 2.549528 3.108522 4.444303 4.822215 1.785878 0.000000 11.863775 3.534821 2.201972 4.775124 1.105286 6.056388 7.107670 8.376649 9.509475 10.772255 3.817748 3.822187 2.527700 2.529360 4.894372 4.944361 1.786498 1.786679 0.000000 6.285403 2.875893 4.307850 2.224915 5.339223 1.102792 2.130272 2.707927 4.083401 5.045683 2.646429 3.204586 4.481863 4.834886 2.583077 3.123774 5.571151 5.262159 6.323074 0.000000 5.105475 3.946345 5.065305 2.792948 6.324382 2.135920 1.099652 2.188016 2.752062 4.211050 4.566516 3.821931 5.490996 4.891626 3.537142 2.457900 6.289143 6.766224 7.159875 3.105645 0.000000 3.939478 5.029902 6.523555 4.215572 7.529733 2.709611 2.184005 1.102634 2.132696 2.674802 4.943700 4.971939 6.828204 6.852193 4.715060 4.699395 7.541879 7.516026 8.551733 2.461437 3.141957 0.000000 2.688559 6.309145 7.566327 5.255609 8.716776 4.160389 2.795613 2.163682 1.097660 2.196446 6.740559 6.014177 8.023025 7.426524 5.930427 5.041848 8.550640 9.073634 9.617048 4.716316 2.584266 3.122458 0.000000 2.075194 7.308739 8.804931 6.476816 9.777098 4.992406 4.107461 2.654789 2.186685 1.121883 7.256591 7.102923 9.161948 9.044740 6.996626 6.788062 9.675518 9.781764 10.812356 4.825569 4.717832 2.366003 3.149262 0.000000 C9H14O 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 0 124.09570000000001 AuxInfo=1/0/N:5,3,2,4,6,7,8,9,10,1/CRV:5.3,6.3,7.3,8.3,9.3,10.1/rA:24O1CCCCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s6;s7;s8;s1s9;s2;s2;s3;s3;s4;s4;s5;s5;s5;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 6.8553069 0.2779240 0.2752226 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= 3916 NPrTT= 19558 LenC2= 3463 LenP2D= 11833. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 2.25D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 123 123 123 123 123 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -425.724433937843 -425.802249510251 -0.077815572407 -425.838908491128 -0.036658980877 -423.871393688164 1.967514802963 -425.780222862571 -1.908829174406 -425.950995932338 -0.170773069767 -425.960819780926 -0.009823848588 -425.961713988835 -0.000894207909 -425.962504647593 -0.000790658758 -425.962505994713 -0.000001347120 -425.962463114901 0.000042879812 -425.962462993114 0.000000121787 -425.962463248050 -0.000000254936 -425.962463257417 -0.000000009367 -425.962463266971 -0.000000009554 -425.962463267469 -0.000000000498 -425.962463267566 -0.000000000097 -425.962463267579 -0.000000000013 -425.962463268 18 4.236813245493e+02 -1.887122012103e+03 5.889594100707e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=35227678. IVT= 69502 IEndB= 69502 NGot= 939524096 MDV= 905369699 LenX= 905369699 LenY= 905352874 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= 8256 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 939523724 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=35165264. 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 4.56D-15 1.33D-09 XBig12= 8.26D+02 2.75D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 4.56D-15 1.33D-09 XBig12= 3.06D+02 3.99D+00. 72 vectors produced by pass 2 Test12= 4.56D-15 1.33D-09 XBig12= 9.19D-01 8.77D-02. 72 vectors produced by pass 3 Test12= 4.56D-15 1.33D-09 XBig12= 3.27D-04 1.77D-03. 33 vectors produced by pass 4 Test12= 4.56D-15 1.33D-09 XBig12= 1.63D-08 1.16D-05. 3 vectors produced by pass 5 Test12= 4.56D-15 1.33D-09 XBig12= 3.80D-13 5.17D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 324 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 124.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 221.332 12.678 68.274 -15.908 4.781 82.619 452.292 38.526 105.758 -80.807 4.854 155.022 (Enter /mnt/data/applications/G09/g09/l716.exe) PT571.300S 2017-04-28T02:54:16.000+02:00 -18.75013 -9.97517 -9.93748 -9.93145 -9.92437 -9.91607 -9.91438 -9.90567 -9.90154 -9.88926 -0.93705 -0.76340 -0.73594 -0.70357 -0.65976 -0.60222 -0.55802 -0.52867 -0.51941 -0.50469 -0.43979 -0.43497 -0.41664 -0.39078 -0.38370 -0.37402 -0.35708 -0.34677 -0.34443 -0.34012 -0.32959 -0.31662 -0.30674 -0.29651 -0.29061 -0.28980 -0.21798 -0.19532 -0.10961 -0.02304 0.02122 0.07552 0.07831 0.08925 0.09903 0.11206 0.11876 0.12787 0.13468 0.14819 0.15057 0.15542 0.16526 0.16888 0.17452 0.18676 0.19239 0.20978 0.21548 0.22373 0.24929 0.25490 0.26333 0.26611 0.27809 0.28382 0.29092 0.29846 0.30908 0.31060 0.32770 0.33156 0.33705 0.35808 0.37169 0.38104 0.38837 0.40102 0.41089 0.43254 0.44112 0.45179 0.46524 0.47032 0.47412 0.49766 0.51940 0.55998 0.59588 0.62074 0.66503 0.68624 0.72364 0.76694 0.81619 0.82956 0.83739 0.85940 0.88098 0.90613 0.92008 0.97664 0.98401 1.00201 1.02908 1.07531 1.09142 1.11875 1.13314 1.14856 1.18015 1.22382 1.26857 1.29338 1.33605 1.35704 1.41964 1.66878 22.32220 22.44218 22.49364 22.53042 22.59606 22.64183 22.65555 22.68969 22.73017 41.53512 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 O C C C C C C C C C H H H H H H H H H H H H H H -0.216706 -0.348130 -0.343572 -0.461482 -0.691224 -0.139530 -0.235098 -0.157645 -0.249092 -0.119866 0.194175 0.210203 0.194612 0.199033 0.207001 0.212471 0.212786 0.210676 0.219639 0.225952 0.241193 0.221827 0.257883 0.154895 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O C C C C C C C C C -0.216706 0.056248 0.050074 -0.042010 -0.048123 0.086422 0.006094 0.064183 0.008790 0.035029 0.00000 -2.39515413e+00 -2.23446574e-01 4.99956413e-01 2.21331718e+02 1.26781176e+01 6.82738949e+01 -1.59080416e+01 4.78106552e+00 8.26187766e+01 -15.1801 0.0001 0.0002 0.0003 2.9102 13.2673 30.2642 59.8475 76.4820 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 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 27.6141 59.7150 76.4419 97.3263 111.4461 133.6751 201.6135 224.0229 233.5344 269.2988 276.6598 346.9694 419.1621 457.6880 499.6436 602.3736 728.9076 779.3502 816.5156 883.8028 893.4623 923.9789 946.4762 972.1897 999.1098 1015.5585 1032.7985 1067.5140 1100.9249 1115.3256 1144.3848 1184.7838 1197.8598 1224.5906 1247.5498 1265.3502 1276.9449 1287.7944 1300.1904 1303.9748 1331.0405 1347.1038 1382.2838 1389.1531 1456.0681 1467.1475 1476.3879 1476.7107 1487.4803 1578.0410 1621.0434 1650.3556 2853.0146 2952.9373 2964.9139 2974.1196 2975.1415 3005.5779 3021.3691 3045.0067 3070.8413 3071.9387 3073.8094 3074.7893 3101.7836 3130.9170 4.2487 2.3514 1.9808 3.5142 2.9566 2.6271 2.9958 1.3439 2.1788 3.1536 3.2349 2.4927 3.1313 3.8073 2.9352 3.6899 1.0793 1.2052 1.4317 1.7361 1.6839 1.4186 1.2014 1.6682 3.6196 1.1306 1.6969 2.6031 2.0027 2.1944 3.3079 1.9757 1.4774 1.3655 1.3046 1.2102 1.5693 1.0971 1.3087 1.2648 1.3818 1.5514 1.2880 1.2117 1.0943 1.0704 1.0461 1.0627 1.0838 7.4136 5.0822 5.8548 1.0843 1.0621 1.0588 1.0581 1.0388 1.0971 1.0981 1.1029 1.0921 1.0978 1.0931 1.0993 1.0899 1.0919 0.0019 0.0049 0.0068 0.0196 0.0216 0.0277 0.0717 0.0397 0.0700 0.1347 0.1459 0.1768 0.3241 0.4699 0.4317 0.7889 0.3379 0.4313 0.5624 0.7990 0.7920 0.7136 0.6341 0.9290 2.1288 0.6870 1.0665 1.7478 1.4301 1.6083 2.5524 1.6340 1.2490 1.2065 1.1963 1.1416 1.5077 1.0720 1.3035 1.2671 1.4424 1.6588 1.4500 1.3777 1.3670 1.3575 1.3435 1.3654 1.4128 10.8772 7.8685 9.3955 5.1998 5.4568 5.4840 5.5142 5.4174 5.8393 5.9061 6.0250 6.0678 6.1035 6.0850 6.1235 6.1779 6.3065 1.6071 1.5022 0.0951 3.7242 1.4846 2.9475 4.6804 0.3112 0.0188 0.4131 3.3661 2.5365 0.9251 4.1876 5.6954 11.8678 11.5545 2.0732 6.4859 2.2177 2.3169 12.8358 0.0655 6.5987 1.1929 101.1067 23.5235 5.1615 9.0838 74.3945 69.6904 39.4331 2.0185 3.6038 2.3240 4.1877 0.6017 0.6572 1.3752 1.6858 7.2329 0.0357 15.7521 11.4963 6.5747 1.5846 11.0218 6.7546 18.3141 183.1177 327.8726 99.4540 123.9039 17.0714 4.9171 49.8411 62.7165 4.6792 3.5551 37.3325 8.7916 38.7084 70.2801 50.9374 28.9775 10.8986 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.09 0.20 -0.10 0.07 -0.04 0.03 0.05 0.07 -0.02 -0.02 -0.13 0.09 0.16 0.19 -0.14 0.00 -0.20 0.11 -0.03 -0.11 0.06 -0.02 -0.12 0.05 -0.06 0.03 -0.01 -0.06 0.04 -0.03 0.06 -0.01 0.01 0.17 -0.09 0.02 -0.07 0.14 0.00 0.06 0.02 0.00 -0.10 -0.08 0.11 -0.02 -0.16 0.10 0.28 0.12 -0.17 0.15 0.25 -0.16 0.14 0.28 -0.17 0.03 -0.30 0.14 -0.06 0.00 0.03 0.01 -0.24 0.10 -0.10 0.16 -0.06 -0.02 -0.10 0.02 0.01 0.07 0.12 0.03 0.01 -0.11 -0.05 0.00 0.16 -0.01 -0.04 -0.05 0.03 0.07 0.07 0.00 -0.02 -0.10 0.01 -0.10 -0.08 -0.01 -0.03 -0.07 0.03 -0.05 -0.01 -0.03 0.06 0.04 0.18 0.18 -0.17 -0.02 -0.11 -0.28 -0.01 0.14 0.36 -0.20 -0.21 0.23 -0.02 0.03 0.03 -0.04 -0.12 -0.02 -0.03 -0.09 -0.15 0.20 0.29 0.00 -0.04 0.06 0.29 0.00 0.07 -0.14 0.04 -0.19 -0.05 -0.07 0.07 -0.11 0.11 -0.15 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