Gaussian 09 GINC-KIMIK2033 CBGUSER 000133503 EM64L-G09RevD.01 8-Jul-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 178.07859999999994 0 1 AuxInfo=1/0/N:8,9,12,11,13,10,7,6,3,4,5,1,2/E:(1,2)/CRV:4.3,5.3,6.3,9.1,11.1,13.1/rA:22OO1O1OO1NCCCC3C3CC3HHHHHHHHH/rB:;;;;;s6;s7;s7s8;s1s2s7;s3s6;s11;s4s5s12;s8;s8;s9;s9;s6;s12;s12;s1;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23908.inp" -scrdir="/scratch/" chk=000133503.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 000133503 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 16 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 0 2 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 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 1 1 2 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 11 12 12 12 10 21 10 11 13 22 13 7 11 18 8 9 10 9 14 15 16 17 12 13 19 20 1.3546 0.9809 1.2217 1.2285 1.3565 0.9811 1.224 1.435 1.3867 1.0164 1.498 1.4981 1.4764 1.5007 1.0838 1.0838 1.0837 1.0838 1.5122 1.5043 1.0952 1.0961 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 13 7 7 11 6 6 6 8 9 7 7 9 9 14 7 7 8 8 16 1 1 2 3 3 6 11 11 11 13 13 19 4 4 5 1 4 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 21 22 11 18 18 8 9 10 10 10 14 15 14 15 15 16 17 16 17 17 2 7 7 6 12 12 13 19 20 19 20 20 5 12 12 111.9441 111.9133 122.4887 117.3141 120.1924 119.2047 119.1884 113.4024 117.548 117.5366 118.6762 119.1428 117.5235 117.4132 113.852 119.0734 118.6017 117.4984 117.5521 113.8836 125.0037 112.3852 122.611 125.0993 122.8366 112.0571 114.8484 110.9123 106.799 107.5448 108.3658 108.1729 123.4185 112.5449 124.0328 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 22 22 11 11 11 18 18 18 7 7 18 18 6 6 10 10 6 6 10 10 6 6 8 8 9 9 14 14 15 15 3 3 3 6 6 6 11 11 19 19 20 20 1 1 4 4 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 10 10 13 13 7 7 7 7 7 7 11 11 11 11 8 8 8 8 9 9 9 9 10 10 10 10 10 10 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 2 7 5 12 8 9 10 8 9 10 3 12 3 12 14 15 14 15 16 17 16 17 1 2 1 2 1 2 16 17 16 17 13 19 20 13 19 20 4 5 4 5 4 5 -0.0626 -179.9711 0.2594 179.5706 -154.9849 -84.9592 60.0043 25.8086 95.8343 -119.2022 0.0066 -179.0506 179.191 0.1337 1.8711 -144.5031 145.4621 -0.9122 144.3461 -1.8341 0.8004 -145.3798 85.5455 -94.3656 -60.0845 120.0045 -128.8728 51.2162 -141.7451 0.1061 -0.124 141.7272 58.2845 -179.5352 -61.8818 -122.6335 -0.4532 117.2002 -175.4041 3.9022 60.6122 -120.0815 -56.1071 123.1992 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 111 132 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 22 22 22 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= 4656 NPrTT= 24171 LenC2= 4289 LenP2D= 14858. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 3.10D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00058 0.00255 0.00407 0.00605 0.01328 0.02236 0.02277 0.02320 0.02533 0.02619 0.03209 0.03502 0.03763 0.03846 0.03957 0.04050 0.04408 0.04833 0.06450 0.10326 0.10521 0.10782 0.13078 0.14197 0.15516 0.15783 0.15988 0.16199 0.17856 0.19662 0.20503 0.22729 0.24220 0.24739 0.25007 0.25706 0.26155 0.26519 0.28123 0.28987 0.31306 0.32200 0.34189 0.34289 0.34874 0.35536 0.35547 0.35560 0.35606 0.40414 0.42168 0.45392 0.48228 0.50249 0.50655 0.51314 0.54132 0.87542 0.90232 0.93287 RFO step: Lambda=-3.29840850D-08. 1 2 0.00100553 0.00000069 0.00000036 0.00000012 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 2.64330 1.88097 2.36870 2.38846 2.63009 1.88355 2.37755 2.72014 2.60807 1.94555 2.93465 2.92487 2.83492 2.86644 2.06703 2.06500 2.06329 2.06308 2.92309 2.85899 2.09649 2.07971 1.89211 1.91445 2.12738 2.09231 2.05725 2.05713 2.07313 2.05482 2.01374 2.01010 2.02070 2.02803 2.06873 2.06151 2.02542 2.02226 2.00928 2.06271 2.07737 2.02575 2.13484 1.96713 2.18110 2.16888 2.08465 2.02905 2.06111 1.85594 1.88358 1.87798 1.91907 1.85503 2.12074 1.94424 2.21808 0.04427 -3.11248 0.01654 -3.10946 -2.35337 -1.17504 1.38760 0.91077 2.08911 -1.63144 0.08371 -3.02037 3.10511 0.00103 -0.02240 -2.48959 2.53364 0.06645 2.51099 0.06645 -0.06597 -2.51051 0.05679 -3.10044 -2.50005 0.62591 2.63994 -0.51729 -2.60564 0.01521 -0.00514 2.61571 2.75041 -1.42255 0.56186 -0.42678 1.68345 -2.61533 -2.59478 0.56348 1.58956 -1.53536 -0.42369 2.73457 0.00000 0.00000 -0.00004 0.00002 0.00001 0.00000 -0.00006 0.00002 0.00003 -0.00001 -0.00001 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00002 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00003 -0.00002 0.00000 0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00003 -0.00008 0.00000 0.00001 0.00000 -0.00008 0.00007 0.00008 -0.00004 0.00006 -0.00003 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00018 0.00003 0.00003 0.00002 0.00008 0.00002 0.00005 -0.00012 -0.00003 -0.00008 -0.00011 -0.00002 0.00014 0.00009 -0.00013 -0.00003 -0.00011 0.00001 0.00016 0.00011 -0.00007 0.00008 -0.00004 -0.00006 0.00005 -0.00005 0.00000 -0.00006 0.00001 0.00005 0.00012 0.00013 -0.00002 -0.00016 0.00004 -0.00013 0.00009 -0.00003 -0.00006 0.00016 0.00009 0.00012 0.00016 0.00020 0.00013 0.00008 0.00112 0.00104 0.00100 0.00046 0.00019 -0.00044 -0.00071 -0.00002 -0.00009 0.00005 -0.00003 -0.00001 0.00004 0.00006 0.00011 0.00042 0.00035 0.00038 0.00030 0.00031 0.00024 -0.00001 -0.00007 0.00015 0.00010 0.00032 0.00028 0.00019 0.00058 0.00054 0.00044 -0.00025 -0.00020 -0.00037 -0.00032 -0.00014 -0.00010 0.00001 0.00002 0.00002 0.00004 0.00002 0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00005 0.00006 0.00000 0.00000 0.00000 -0.00001 -0.00010 0.00006 0.00000 0.00001 0.00000 0.00004 -0.00001 -0.00004 0.00002 -0.00008 -0.00010 0.00003 0.00004 0.00007 -0.00008 -0.00007 0.00006 -0.00003 0.00006 -0.00005 -0.00004 0.00008 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00002 0.00001 0.00005 -0.00003 0.00007 -0.00001 -0.00005 -0.00004 -0.00002 -0.00006 0.00007 -0.00014 0.00000 -0.00001 0.00002 0.00015 0.00011 0.00014 0.00042 0.00038 0.00041 -0.00001 -0.00002 -0.00028 -0.00029 -0.00019 -0.00008 -0.00018 -0.00007 -0.00007 0.00007 -0.00009 0.00006 -0.00062 -0.00047 -0.00059 -0.00044 -0.00065 -0.00050 -0.00023 -0.00006 -0.00003 0.00014 0.00079 0.00079 0.00076 0.00081 0.00081 0.00077 -0.00043 -0.00039 -0.00042 -0.00038 -0.00034 -0.00030 0.00000 -0.00001 -0.00006 0.00004 0.00003 0.00000 -0.00010 0.00006 0.00008 -0.00003 0.00004 -0.00002 -0.00003 0.00006 -0.00002 -0.00001 0.00000 0.00000 -0.00028 0.00009 0.00003 0.00003 0.00008 0.00006 0.00005 -0.00016 -0.00001 -0.00015 -0.00021 0.00002 0.00017 0.00016 -0.00021 -0.00010 -0.00005 -0.00002 0.00022 0.00006 -0.00011 0.00015 -0.00001 -0.00007 0.00005 -0.00006 0.00000 -0.00004 -0.00001 0.00006 0.00017 0.00010 0.00004 -0.00017 0.00000 -0.00017 0.00007 -0.00009 0.00002 0.00002 0.00009 0.00010 0.00018 0.00035 0.00024 0.00023 0.00153 0.00142 0.00141 0.00045 0.00017 -0.00071 -0.00100 -0.00021 -0.00017 -0.00013 -0.00010 -0.00008 0.00011 -0.00002 0.00017 -0.00020 -0.00012 -0.00021 -0.00014 -0.00033 -0.00026 -0.00024 -0.00012 0.00012 0.00024 0.00111 0.00108 0.00094 0.00138 0.00135 0.00122 -0.00068 -0.00059 -0.00078 -0.00070 -0.00048 -0.00040 2.64330 1.88095 2.36864 2.38850 2.63012 1.88355 2.37745 2.72020 2.60815 1.94552 2.93469 2.92485 2.83488 2.86650 2.06701 2.06499 2.06329 2.06308 2.92281 2.85907 2.09652 2.07974 1.89219 1.91451 2.12742 2.09215 2.05723 2.05698 2.07292 2.05484 2.01391 2.01025 2.02049 2.02793 2.06868 2.06149 2.02564 2.02232 2.00917 2.06286 2.07735 2.02567 2.13490 1.96708 2.18111 2.16883 2.08464 2.02912 2.06128 1.85604 1.88362 1.87780 1.91907 1.85486 2.12082 1.94415 2.21810 0.04429 -3.11239 0.01664 -3.10927 -2.35302 -1.17479 1.38783 0.91231 2.09053 -1.63003 0.08416 -3.02021 3.10439 0.00003 -0.02261 -2.48976 2.53350 0.06635 2.51091 0.06656 -0.06600 -2.51034 0.05659 -3.10056 -2.50026 0.62577 2.63961 -0.51755 -2.60588 0.01509 -0.00502 2.61595 2.75152 -1.42147 0.56280 -0.42540 1.68479 -2.61411 -2.59546 0.56289 1.58877 -1.53606 -0.42417 2.73418 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000064 0.000014 0.003823 0.001006 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.117768e-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 1 1 2 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 11 12 12 12 10 21 10 11 13 22 13 7 11 18 8 9 10 9 14 15 16 17 12 13 19 20 1.3988 0.9954 1.2535 1.2639 1.3918 0.9967 1.2581 1.4394 1.3801 1.0295 1.553 1.5478 1.5002 1.5169 1.0938 1.0927 1.0918 1.0917 1.5468 1.5129 1.1094 1.1005 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 10 13 7 7 11 6 6 6 8 9 7 7 9 9 14 7 7 8 8 16 1 1 2 3 3 6 11 11 11 13 13 19 4 4 5 1 4 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 21 22 11 18 18 8 9 10 10 10 14 15 14 15 15 16 17 16 17 17 2 7 7 6 12 12 13 19 20 19 20 20 5 12 12 108.41 109.6901 121.8897 119.8804 117.8715 117.8651 118.7815 117.7328 115.3786 115.17 115.7775 116.1974 118.5295 118.1161 116.0478 115.8672 115.123 118.1844 119.0244 116.0668 122.3174 112.7084 124.9679 124.2675 119.4419 116.2563 118.0928 106.3375 107.9213 107.6001 109.9546 106.2853 121.5097 111.3966 127.0868 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 21 22 22 11 11 11 18 18 18 7 7 18 18 6 6 10 10 6 6 10 10 6 6 8 8 9 9 14 14 15 15 3 3 3 6 6 6 11 11 19 19 20 1 1 4 4 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 10 10 13 13 7 7 7 7 7 7 11 11 11 11 8 8 8 8 9 9 9 9 10 10 10 10 10 10 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 2 7 5 12 8 9 10 8 9 10 3 12 3 12 14 15 14 15 16 17 16 17 1 2 1 2 1 2 16 17 16 17 13 19 20 13 19 20 4 5 4 5 4 2.5364 -178.3322 0.9475 -178.1587 -134.8382 -67.3246 79.5038 52.1836 119.6971 -93.4745 4.7962 -173.0545 177.9096 0.0588 -1.2835 -142.643 145.1666 3.8071 143.8691 3.8072 -3.7799 -143.8418 3.2539 -177.6419 -143.2425 35.8617 151.2575 -29.6383 -149.2923 0.8714 -0.2945 149.8693 157.5869 -81.5061 32.1922 -24.4526 96.4543 -149.8474 -148.6701 32.2851 91.075 -87.9698 -24.2756 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 178.07859999999994 AuxInfo=1/0/N:8,9,12,11,13,10,7,6,3,4,5,1,2/E:(1,2)/CRV:4.3,5.3,6.3,9.1,11.1,13.1/rA:22OO1O1OO1NCCCC3C3CC3HHHHHHHHH/rB:;;;;;s6;s7;s7s8;s1s2s7;s3s6;s11;s4s5s12;s8;s8;s9;s9;s6;s12;s12;s1;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.286140 0.000000 4.107129 2.909808 0.000000 7.389141 7.056344 4.303693 0.000000 6.698825 5.814585 3.023917 2.273130 0.000000 3.100339 3.211789 2.321939 4.642765 3.848072 0.000000 2.353343 2.369953 2.871215 6.006043 4.899565 1.434956 0.000000 2.980508 3.490811 4.295693 6.981999 5.889711 2.529970 1.497992 0.000000 3.554019 3.017565 3.529720 6.621608 5.113798 2.529896 1.498150 1.500661 0.000000 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.13229 0.85942 0.95199 0.86948 1.17497 1.13282 1.17004 0.40100 0.32969 0.37412 1.13252 0.85913 0.97986 0.84269 1.10068 1.17896 1.10776 0.37198 0.33570 0.26169 1.13249 0.85917 0.97724 0.84366 1.29579 1.05389 1.04472 0.40948 0.32560 0.23051 1.13228 0.85946 0.95111 0.86558 1.00263 1.25752 1.22059 0.18812 0.48943 0.42689 1.13251 0.85917 0.97872 0.83717 1.31289 1.01974 1.05850 0.44499 0.33634 0.21478 1.15914 0.83111 0.82613 0.71347 0.97107 1.11744 1.03701 0.15451 0.37460 0.25057 1.17408 0.81422 0.74372 0.34893 0.82751 0.87678 0.96508 -0.04303 -0.05471 0.03164 1.17415 0.81435 0.73198 0.60079 0.93867 0.88186 0.89732 0.24338 0.15218 0.15178 1.17417 0.81435 0.73772 0.58408 0.95178 0.89373 0.86380 0.23360 0.16627 0.08139 1.17452 0.81385 0.80900 0.21294 0.78639 0.88913 0.81576 0.17773 0.14990 0.07896 1.17446 0.81415 0.78918 0.20642 0.88367 0.78880 0.84316 0.07245 0.11355 0.05535 1.17414 0.81409 0.72878 0.67234 0.87725 0.94883 0.91340 0.11583 0.22564 0.17016 1.17457 0.81406 0.81029 0.17944 0.85317 0.75920 0.85379 0.09153 0.17229 0.09795 0.51701 0.23164 0.51512 0.22924 0.51489 0.21801 0.51435 0.22349 0.49728 0.19680 0.51359 0.24608 0.50398 0.21647 0.47760 0.13987 0.47585 0.13820 -0.3366 2.2652 5.4226 5.8864 -56.8099 -71.0360 -81.8732 1.1423 0.8315 -3.7910 13.0965 -1.1296 -11.9669 1.1423 0.8315 -3.7910 49.8525 -14.1090 -0.9059 -10.4728 -9.2521 5.2329 -6.9916 6.0153 13.7445 16.7563 -2005.2485 -495.1330 -366.3088 134.0285 -73.2121 51.0982 -13.2956 6.3862 3.9844 -488.9883 -591.8601 -139.4444 -18.7442 -31.4850 -5.0843 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 178.07859999999994 AuxInfo=1/0/N:8,9,12,11,13,10,7,6,3,4,5,1,2/E:(1,2)/CRV:4.3,5.3,6.3,9.1,11.1,13.1/rA:22OO1O1OO1NCCCC3C3CC3HHHHHHHHH/rB:;;;;;s6;s7;s7s8;s1s2s7;s3s6;s11;s4s5s12;s8;s8;s9;s9;s6;s12;s12;s1;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.324310 0.000000 3.475767 4.404576 0.000000 6.273826 7.888454 4.694276 0.000000 4.790416 6.240002 4.337474 2.313085 0.000000 2.711025 3.692753 2.338079 4.256251 2.788201 0.000000 2.413967 2.444807 2.859314 5.680598 4.088577 1.439438 0.000000 3.722327 3.001003 4.163089 6.427400 4.645030 2.563831 1.552951 0.000000 3.752129 2.965177 3.224134 6.434327 5.087409 2.571565 1.547774 1.516856 0.000000 1.398776 1.253462 3.442049 6.653706 5.044768 2.516396 1.500173 2.580539 2.573166 0.000000 3.196388 4.442792 1.263918 3.757617 3.090920 1.380130 2.464901 3.728824 3.236930 3.284367 0.000000 4.198817 5.828564 2.431494 2.400486 2.483445 2.487225 3.842396 4.985734 4.692604 4.609268 1.546831 0.000000 4.946966 6.530467 3.742520 1.391785 1.258146 2.922596 4.354220 5.162750 5.246088 5.294069 2.624043 1.512910 0.000000 4.432297 4.045260 4.550556 5.975146 4.154283 2.716789 2.255111 1.093824 2.254371 3.483731 3.906248 4.923974 4.801131 0.000000 3.930990 2.710785 5.029241 7.399557 5.482853 3.449394 2.259221 1.092750 2.248826 2.705527 4.653411 5.928313 6.098787 1.854803 0.000000 3.973690 2.640588 3.690089 7.406933 6.104097 3.455738 2.249962 2.248876 1.091847 2.689564 3.983809 5.508310 6.214123 3.157207 2.547522 0.000000 4.462528 3.993503 2.982007 5.980368 4.947418 2.719104 2.241049 2.258242 1.091733 3.465035 3.063526 4.398447 4.943289 2.569018 3.161182 1.852455 0.000000 3.133708 4.289524 3.231119 3.854719 1.971494 1.029542 2.146750 2.889897 3.333741 3.119071 2.072011 2.590054 2.485124 2.738427 3.702360 4.280359 3.481051 0.000000 3.974060 5.920332 2.854822 2.898317 2.974415 3.009960 4.271852 5.572456 5.324947 4.704975 2.142180 1.109415 2.129490 5.628260 6.408200 6.040352 5.194282 3.067095 0.000000 5.066789 6.570042 2.577016 2.459145 3.315399 3.331674 4.589234 5.694484 5.179302 5.404059 2.156738 1.100534 2.153259 5.621724 6.691100 5.943413 4.693212 3.566977 1.768258 0.000000 0.995365 2.386416 4.237827 7.164748 5.712590 3.702892 3.267160 4.461209 4.473470 1.956205 4.112466 5.070879 5.863699 5.254877 4.482229 4.498162 5.260532 4.107235 4.718627 5.901992 0.000000 6.857124 8.431891 5.550332 0.996730 2.389006 4.797124 6.191643 6.768591 6.958007 7.206793 4.526140 3.271672 1.966048 6.186651 7.704141 7.980049 6.526547 4.222530 3.734291 3.437766 7.754258 0.000000 1.4907374 0.4260924 0.4115914 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= 145 145 145 145 145 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 4656 NPrTT= 24171 LenC2= 4315 LenP2D= 14952. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 3.18D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 146 146 146 146 146 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -701.746285063922 -701.406643459519 0.339641604404 -701.986582764003 -0.579939304485 -702.068962984345 -0.082380220342 -702.140584216674 -0.071621232329 -702.147556605877 -0.006972389204 -702.148896197829 -0.001339591952 -702.148980568501 -0.000084370672 -702.148987615595 -0.000007047094 -702.148989394949 -0.000001779354 -702.148923522523 0.000065872426 -702.148923576737 -0.000000054214 -702.148923689259 -0.000000112522 -702.148923762792 -0.000000073533 -702.148923786621 -0.000000023829 -702.148923786992 -0.000000000372 -702.148923787050 -0.000000000058 -702.148923787070 -0.000000000020 -702.148923787 18 7.000852238248e+02 -3.268986600645e+03 1.055937130599e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531833. IVT= 86082 IEndB= 86082 NGot= 939524096 MDV= 878646164 LenX= 878646164 LenY= 878623819 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.32420501e-01 8.91215011e-01 2.13341873e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 8 8 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.010514512 -0.000398648 0.031649613 -0.012773978 -0.029326300 -0.031131287 -0.007683714 -0.019279431 -0.032743691 0.015509856 -0.008690468 0.028014502 0.004241468 0.018031426 -0.035290239 -0.003437638 0.004324952 0.004771584 0.009471996 0.001441920 0.005976008 -0.009354462 0.017011072 0.015291416 -0.000499395 0.012270238 -0.024558514 0.008608136 0.010795864 -0.007725985 0.011314259 0.019642142 0.022633449 0.004069083 -0.003351860 0.013941265 -0.022967349 -0.007872180 -0.000867846 0.003134481 0.004485927 0.005975288 -0.005075425 -0.003204290 0.004132231 -0.002097246 -0.003849475 -0.005561136 0.006932676 0.000138777 -0.002268674 0.001754334 -0.000011862 0.003906796 0.002519252 0.000139849 0.008576394 0.003588121 -0.004877975 0.004832184 -0.004375223 -0.011336531 -0.002089187 0.007635283 0.003916851 -0.007464169 0.035290239 0.013253425 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -702.189184036276 -702.189207350476 -0.000023314201 -702.189207029938 0.000000320539 -702.189207532930 -0.000000502993 -702.189207586927 -0.000000053996 -702.189207601196 -0.000000014270 -702.189207601778 -0.000000000582 -702.189207601846 -0.000000000068 -702.189207601873 -0.000000000027 -702.189207602 9 6.991579901764e+02 -3.261878774791e+03 1.052849697721e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531833. IVT= 86082 IEndB= 86082 NGot= 939524096 MDV= 878646164 LenX= 878646164 LenY= 878623819 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.838461 -18.815555 -18.797304 -18.767742 -18.740878 -14.033906 -10.070033 -10.042830 -10.014956 -9.977852 -9.941816 -9.925474 -9.919262 -1.046962 -1.021384 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6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.13237 0.85936 0.95601 0.88527 1.18777 1.09495 1.16027 0.40857 0.32260 0.40315 1.13253 0.85916 0.97601 0.85188 1.04970 1.19062 1.13714 0.20777 0.42709 0.40925 1.13252 0.85917 0.97454 0.86003 1.25790 1.08675 1.03153 0.41116 0.34496 0.28734 1.13238 0.85935 0.95726 0.88634 1.03237 1.18389 1.22650 0.25048 0.40703 0.46159 1.13253 0.85919 0.97344 0.86229 1.24496 1.08791 1.04696 0.41896 0.30861 0.33440 1.15912 0.83115 0.82060 0.72803 0.96410 1.08470 1.07996 0.15935 0.29214 0.28841 1.17419 0.81423 0.73651 0.42702 0.80206 0.89024 0.92899 -0.01984 0.00129 0.06295 1.17426 0.81432 0.73654 0.63229 0.95964 0.82511 0.88704 0.24719 0.11027 0.14977 1.17427 0.81433 0.74312 0.59928 0.96827 0.87096 0.82887 0.23459 0.15661 0.07679 1.17467 0.81388 0.81106 0.21322 0.87987 0.79357 0.75515 0.11846 0.12862 0.14087 1.17455 0.81419 0.79072 0.24688 0.87359 0.79750 0.80807 0.06547 0.11760 0.09193 1.17418 0.81414 0.72716 0.68505 0.89586 0.88973 0.93219 0.12980 0.14973 0.19726 1.17470 0.81399 0.81223 0.23808 0.79690 0.84453 0.77289 0.04734 0.12967 0.14076 0.51111 0.23080 0.50907 0.22227 0.50900 0.21254 0.51062 0.22267 0.47525 0.16764 0.49704 0.21782 0.50080 0.21301 0.47247 0.14363 0.47040 0.14524 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 O O O O O N C C C C C C C H H H H H H H H H -0.410318 -0.241174 -0.245896 -0.397190 -0.269249 -0.407549 0.182352 -0.536416 -0.467095 0.170614 0.219507 -0.595095 0.228902 0.258090 0.268654 0.278464 0.266706 0.357113 0.285138 0.286192 0.383890 0.384360 0.00000 1.17189162e+00 6.54362061e-01 9.08536586e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.9787 1.6632 2.3093 4.1196 -72.5197 -71.5086 -75.6463 2.7962 1.3377 -7.4232 0.7051 1.7163 -2.4214 2.7962 1.3377 -7.4232 132.4099 -32.4397 -56.5520 3.0507 6.7808 7.8994 4.5981 -14.5611 -5.2725 10.1319 -2495.1875 -528.4946 -478.9140 167.0583 4.5639 44.8039 -20.4014 -127.8358 -27.8018 -424.0354 -415.7588 -170.9939 9.0307 -67.2154 29.1974 0 -702.1892076 8.545E-9 2.703E-5 0.5242436,1.2760091,-1.8002527,2.0789272,0.9945587,-5.5189368 C01[X(C7H9N1O5)] 1.1718916 0.6543621 0.9085366 @ -0.000005386 -0.000000616 -0.000007696 0.000043284 0.000000206 -0.000003690 -0.000009426 -0.000006168 -0.000016363 0.000001183 -0.000001470 0.000001422 0.000014225 -0.000050154 -0.000032115 0.000027259 0.000040514 -0.000015540 -0.000081449 -0.000003405 0.000030029 0.000022273 0.000042321 0.000012551 0.000002347 0.000000638 -0.000018397 -0.000028532 -0.000009947 -0.000003688 0.000084885 -0.000025542 0.000028250 -0.000077085 0.000004344 -0.000043539 -0.000022431 0.000068581 0.000066783 0.000009257 -0.000014444 0.000000612 -0.000003492 -0.000019376 -0.000005836 0.000011198 -0.000002882 -0.000013909 0.000006335 -0.000003176 0.000001248 -0.000017964 -0.000009227 0.000002157 0.000009327 -0.000002493 0.000009478 0.000008980 -0.000001679 0.000006111 0.000003909 -0.000004085 -0.000008741 0.000001304 -0.000001939 0.000010874 178.07859999999994 AuxInfo=1/0/N:8,9,12,11,13,10,7,6,3,4,5,1,2/E:(1,2)/CRV:4.3,5.3,6.3,9.1,11.1,13.1/rA:22OO1O1OO1NCCCC3C3CC3HHHHHHHHH/rB:;;;;;s6;s7;s7s8;s1s2s7;s3s6;s11;s4s5s12;s8;s8;s9;s9;s6;s12;s12;s1;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000133503 EM64L-G09RevD.01 8-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C7H9NO5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 178.07859999999994 0 1 AuxInfo=1/0/N:8,9,12,11,13,10,7,6,3,4,5,1,2/E:(1,2)/CRV:4.3,5.3,6.3,9.1,11.1,13.1/rA:22OO1O1OO1NCCCC3C3CC3HHHHHHHHH/rB:;;;;;s6;s7;s7s8;s1s2s7;s3s6;s11;s4s5s12;s8;s8;s9;s9;s6;s12;s12;s1;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25026.inp" -scrdir="/scratch/" chk=000133503-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 000133503 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 16 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 0 2 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 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| 0.000129 0.000044 0.025538 0.008939 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.200924e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 807.6819035862 148 348 148 49 49 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 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 0 178.07859999999994 AuxInfo=1/0/N:8,9,12,11,13,10,7,6,3,4,5,1,2/E:(1,2)/CRV:4.3,5.3,6.3,9.1,11.1,13.1/rA:22OO1O1OO1NCCCC3C3CC3HHHHHHHHH/rB:;;;;;s6;s7;s7s8;s1s2s7;s3s6;s11;s4s5s12;s8;s8;s9;s9;s6;s12;s12;s1;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.324309 0.000000 3.475767 4.404576 0.000000 6.273826 7.888454 4.694276 0.000000 4.790415 6.240002 4.337473 2.313085 0.000000 2.711025 3.692753 2.338078 4.256251 2.788201 0.000000 2.413967 2.444807 2.859313 5.680597 4.088577 1.439437 0.000000 3.722327 3.001003 4.163089 6.427400 4.645030 2.563831 1.552952 0.000000 3.752129 2.965177 3.224134 6.434327 5.087409 2.571565 1.547775 1.516857 0.000000 1.398776 1.253463 3.442049 6.653706 5.044767 2.516396 1.500173 2.580539 2.573166 0.000000 3.196388 4.442792 1.263918 3.757617 3.090919 1.380129 2.464900 3.728823 3.236930 3.284366 0.000000 4.198816 5.828563 2.431494 2.400486 2.483445 2.487224 3.842395 4.985734 4.692604 4.609267 1.546831 0.000000 4.946966 6.530467 3.742520 1.391785 1.258146 2.922596 4.354220 5.162750 5.246088 5.294068 2.624042 1.512911 0.000000 4.432296 4.045260 4.550555 5.975146 4.154282 2.716789 2.255111 1.093824 2.254371 3.483731 3.906247 4.923974 4.801130 0.000000 3.930991 2.710786 5.029241 7.399557 5.482853 3.449394 2.259221 1.092749 2.248826 2.705527 4.653411 5.928313 6.098786 1.854803 0.000000 3.973690 2.640589 3.690089 7.406933 6.104096 3.455738 2.249962 2.248876 1.091847 2.689565 3.983809 5.508309 6.214122 3.157206 2.547522 0.000000 4.462528 3.993503 2.982007 5.980369 4.947419 2.719104 2.241050 2.258242 1.091732 3.465036 3.063526 4.398447 4.943289 2.569018 3.161182 1.852454 0.000000 3.133708 4.289524 3.231119 3.854719 1.971493 1.029543 2.146750 2.889897 3.333741 3.119071 2.072011 2.590054 2.485124 2.738427 3.702360 4.280359 3.481051 0.000000 3.974060 5.920332 2.854822 2.898316 2.974416 3.009960 4.271851 5.572456 5.324947 4.704974 2.142180 1.109415 2.129491 5.628259 6.408200 6.040352 5.194283 3.067095 0.000000 5.066789 6.570042 2.577017 2.459145 3.315399 3.331674 4.589234 5.694484 5.179302 5.404059 2.156739 1.100534 2.153259 5.621724 6.691100 5.943413 4.693213 3.566977 1.768258 0.000000 0.995365 2.386416 4.237827 7.164748 5.712590 3.702892 3.267160 4.461209 4.473470 1.956205 4.112466 5.070879 5.863699 5.254877 4.482230 4.498163 5.260532 4.107235 4.718627 5.901992 0.000000 6.857124 8.431891 5.550332 0.996731 2.389006 4.797124 6.191643 6.768591 6.958007 7.206792 4.526140 3.271672 1.966048 6.186650 7.704141 7.980048 6.526547 4.222529 3.734291 3.437766 7.754258 0.000000 C7H9NO5 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 0 178.07859999999994 AuxInfo=1/0/N:8,9,12,11,13,10,7,6,3,4,5,1,2/E:(1,2)/CRV:4.3,5.3,6.3,9.1,11.1,13.1/rA:22OO1O1OO1NCCCC3C3CC3HHHHHHHHH/rB:;;;;;s6;s7;s7s8;s1s2s7;s3s6;s11;s4s5s12;s8;s8;s9;s9;s6;s12;s12;s1;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.4907374 0.4260924 0.4115914 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= 4656 NPrTT= 24171 LenC2= 4315 LenP2D= 14952. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 3.18D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 146 146 146 146 146 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -701.814912021355 -701.370905965702 0.444006055653 -701.923816878367 -0.552910912665 -702.022480633407 -0.098663755040 -702.169441289431 -0.146960656024 -702.184627258302 -0.015185968871 -702.188519100136 -0.003891841834 -702.189102782086 -0.000583681951 -702.189141440181 -0.000038658095 -702.189153763864 -0.000012323683 -702.189213813666 -0.000060049802 -702.189212783768 0.000001029898 -702.189214059294 -0.000001275526 -702.189214112123 -0.000000052829 -702.189214126803 -0.000000014681 -702.189214128319 -0.000000001515 -702.189214128689 -0.000000000370 -702.189214128711 -0.000000000023 -702.189214128705 0.000000000007 -702.189214129 19 6.991579470863e+02 -3.261878642692e+03 1.052849577891e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=62532077. IVT= 86326 IEndB= 86326 NGot= 939524096 MDV= 878645920 LenX= 878645920 LenY= 878623575 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= 11026 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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=62452402. 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 7.03D-15 1.45D-09 XBig12= 1.44D+02 4.66D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 7.03D-15 1.45D-09 XBig12= 1.12D+02 3.61D+00. 66 vectors produced by pass 2 Test12= 7.03D-15 1.45D-09 XBig12= 1.74D-01 5.79D-02. 66 vectors produced by pass 3 Test12= 7.03D-15 1.45D-09 XBig12= 1.35D-04 1.42D-03. 51 vectors produced by pass 4 Test12= 7.03D-15 1.45D-09 XBig12= 2.32D-08 1.18D-05. 8 vectors produced by pass 5 Test12= 7.03D-15 1.45D-09 XBig12= 3.17D-12 2.83D-07. 3 vectors produced by pass 6 Test12= 7.03D-15 1.45D-09 XBig12= 1.12D-15 3.72D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 326 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 96.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 118.514 2.769 89.454 0.650 -4.379 80.688 192.866 10.571 156.669 1.077 -27.546 158.878 (Enter /mnt/data/applications/G09/g09/l716.exe) PT810.800S Sat Jul 8 12:25:41 2017 -18.83847 -18.81556 -18.79730 -18.76775 -18.74088 -14.03391 -10.07003 -10.04283 -10.01496 -9.97785 -9.94182 -9.92548 -9.91926 -1.04696 -1.02139 -0.96614 -0.95592 -0.94016 -0.86864 -0.79123 -0.72793 -0.64249 -0.60142 -0.56764 -0.55292 -0.52219 -0.50270 -0.47854 -0.46137 -0.44839 -0.44561 -0.41827 -0.41097 -0.39983 -0.39130 -0.38823 -0.36341 -0.35424 -0.34215 -0.33952 -0.33569 -0.30423 -0.29523 -0.28665 -0.27414 -0.26167 -0.25168 -0.22109 -0.21159 -0.08014 -0.05609 -0.03325 0.01671 0.03270 0.06551 0.08296 0.09392 0.09847 0.10648 0.11420 0.11898 0.12448 0.14838 0.15831 0.16798 0.18097 0.20234 0.20566 0.21922 0.23060 0.24270 0.25251 0.25641 0.26448 0.26680 0.29047 0.30464 0.31488 0.32270 0.33895 0.35391 0.36488 0.37150 0.37835 0.39024 0.40369 0.40924 0.42939 0.43206 0.44907 0.45418 0.47087 0.49079 0.50155 0.52032 0.54712 0.57863 0.59010 0.61654 0.64305 0.65025 0.68738 0.71772 0.73480 0.74803 0.75958 0.76952 0.78698 0.81366 0.82840 0.84932 0.86393 0.88663 0.89153 0.90945 0.92468 0.94235 0.96048 0.96625 0.99332 1.03621 1.06072 1.11455 1.12074 1.13231 1.19630 1.19864 1.27766 1.32557 1.41619 1.54161 1.57782 1.65220 1.69705 1.73304 22.31623 22.37875 22.44760 22.51562 22.59044 22.60532 22.60981 31.50174 41.42176 41.44815 41.49310 41.53788 41.56328 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 O O O O O N C C C C C C C H H H H H H H H H -0.410311 -0.241182 -0.245888 -0.397178 -0.269246 -0.407465 0.182422 -0.536506 -0.467089 0.170632 0.219428 -0.595122 0.228899 0.258099 0.268652 0.278434 0.266712 0.357123 0.285138 0.286194 0.383886 0.384366 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O O O O N C C C C C C C -0.026425 -0.241182 -0.245888 -0.012812 -0.269246 -0.050342 0.182422 -0.009755 0.078057 0.170632 0.219428 -0.023789 0.228899 0.00000 -1.27182214e+00 5.30887849e-01 -8.53000762e-01 1.18514245e+02 2.76887335e+00 8.94536205e+01 6.50442999e-01 -4.37902475e+00 8.06881326e+01 -0.0007 0.0005 0.0008 2.0206 3.7028 10.6495 27.8476 39.8395 64.0315 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 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 27.8340 39.7895 64.0260 76.1276 79.4346 115.3493 175.4511 250.4899 257.6286 306.5925 350.5368 373.0250 390.9202 458.7355 484.7939 530.1335 588.2196 593.9336 606.0338 646.2078 668.0787 706.9931 745.4137 755.0650 785.1687 837.0710 888.8505 907.2136 931.2334 946.9577 996.0167 1007.8961 1041.3749 1065.5216 1080.5123 1092.0510 1175.6065 1182.2850 1215.8098 1232.6444 1259.3696 1315.5737 1352.4966 1363.2142 1420.3778 1426.4289 1448.0376 1521.2234 1624.1084 1649.2438 1650.3229 2997.9934 3107.4926 3108.7364 3125.9618 3217.3090 3241.2341 3410.3520 3502.4013 3522.2206 5.1334 7.9765 10.6488 4.6292 5.8034 5.1079 5.8396 3.2461 2.8727 8.0569 4.3757 5.7780 4.1862 3.8586 3.4130 3.7334 1.9641 2.2837 2.1556 3.5747 1.7679 3.4762 1.8640 1.5737 1.2213 3.8313 4.6671 4.0536 2.4306 2.0870 1.9660 2.2538 2.8073 2.1044 1.2597 1.3681 1.3164 1.1720 2.2388 2.0366 1.8214 3.2626 2.1350 3.5612 1.1085 1.0911 1.3042 1.8037 8.3723 7.4023 6.8919 1.0679 1.0543 1.0913 1.0585 1.1180 1.1169 1.0803 1.0640 1.0641 0.0023 0.0074 0.0257 0.0158 0.0216 0.0400 0.1059 0.1200 0.1123 0.4462 0.3168 0.4737 0.3769 0.4784 0.4726 0.6182 0.4004 0.4746 0.4665 0.8795 0.4649 1.0237 0.6102 0.5286 0.4436 1.5817 2.1725 1.9657 1.2419 1.1026 1.1491 1.3490 1.7937 1.4077 0.8665 0.9613 1.0719 0.9652 1.9498 1.8232 1.7020 3.3269 2.3010 3.8991 1.3176 1.3080 1.6112 2.4592 13.0114 11.8628 11.0593 5.6551 5.9982 6.2141 6.0942 6.8182 6.9132 7.4029 7.6896 7.7780 0.2736 0.8489 1.4285 2.4578 9.2402 3.3390 6.9391 1.9518 1.5853 1.3466 1.3392 5.3482 5.1419 31.4622 8.7211 60.3487 60.7830 72.0379 92.6921 37.7302 73.7967 43.0831 31.7079 57.6391 9.8067 3.3339 3.6798 6.1219 3.6957 9.5136 0.2077 8.0158 237.0582 317.4706 89.4835 5.6960 0.3683 2.1472 5.3079 47.2329 26.5541 33.1112 137.7288 88.3668 41.3943 16.5327 19.0594 310.9213 54.8462 285.7498 237.7075 0.7328 6.4318 0.5905 2.0548 1.4490 3.5022 173.7516 29.6755 34.9876 8 8 8 8 8 7 6 6 6 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