Gaussian 09 GINC-KIMIK2072 CBGUSER 000051903 EM64L-G09RevD.01 17-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 206.1332999999999 0 1 AuxInfo=1/0/N:16,7,8,15,10,11,12,13,5,6,9,14,4,3,2,1/E:(2,3)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,14.1/rA:33OOO1NCC3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;s1;s4;s5;s5;s2;s6;s6;s9s10;s9s11;s1s3s4;s2;s15;s5;s7;s7;s7;s8;s8;s8;s10;s11;s4;s12;s13;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23101.inp" -scrdir="/scratch/" chk=000051903.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000051903 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 2 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 13 15 15 15 16 16 16 5 14 9 15 14 6 14 26 7 8 17 10 11 18 19 20 21 22 23 12 13 12 24 13 25 27 28 16 29 30 31 32 33 1.4323 1.3695 1.3609 1.4268 1.225 1.3951 1.3927 1.0172 1.5212 1.5211 1.0972 1.395 1.3948 1.0942 1.0953 1.0956 1.095 1.0938 1.0959 1.3949 1.3948 1.3949 1.0871 1.3949 1.0814 1.0859 1.0868 1.5139 1.0972 1.0955 1.0936 1.095 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 5 9 6 6 14 1 1 1 7 7 8 4 4 10 5 5 5 18 18 19 5 5 5 21 21 22 2 2 12 6 6 12 6 6 13 9 9 10 9 9 11 1 1 3 2 2 2 16 16 29 15 15 15 31 31 32 1 2 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 14 15 14 26 26 7 8 17 8 17 17 10 11 11 18 19 20 19 20 20 21 22 23 22 23 23 12 13 13 12 24 24 13 25 25 10 27 27 11 28 28 3 4 4 16 29 30 29 30 30 31 32 33 32 33 33 116.0361 117.0773 128.6008 115.8498 115.5493 109.2106 109.2294 108.7382 111.8739 107.9099 109.8199 120.0079 119.9964 119.9956 111.4286 110.3481 110.8728 108.6456 108.7391 106.6583 110.8496 112.5074 110.863 107.2212 108.3746 106.8184 119.9988 120.0 120.0012 119.9999 120.7479 119.2512 120.0045 124.1846 115.8108 119.9994 122.3349 117.6434 119.9995 120.2576 119.7429 123.5486 109.3018 127.1496 109.0086 111.8469 109.1803 107.4257 109.7671 109.582 110.9872 110.6091 110.6299 108.7947 108.8336 106.8695 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 14 14 14 5 5 15 15 9 9 9 14 14 26 26 6 6 26 26 1 1 1 8 8 8 17 17 17 1 1 1 7 7 7 17 17 17 4 4 11 11 4 4 10 10 2 2 13 13 2 2 12 12 6 6 24 24 6 6 25 25 2 2 2 29 29 29 30 30 30 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 15 15 15 15 15 15 15 15 15 5 5 5 14 14 9 9 15 15 15 6 6 6 6 14 14 14 14 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13 16 16 16 16 16 16 16 16 16 7 8 17 3 4 12 13 16 29 30 10 11 10 11 1 3 1 3 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 12 24 12 24 13 25 13 25 10 27 10 27 11 28 11 28 9 27 9 27 9 28 9 28 31 32 33 31 32 33 31 32 33 178.6764 -58.6815 61.1549 -30.0016 149.9618 -29.9912 150.0658 -150.61 -31.966 89.4852 179.9973 0.0116 0.019 -179.9668 179.9971 -0.0411 -0.0245 179.9373 -178.7817 -57.9934 59.9522 60.1727 -179.039 -61.0934 -60.7395 60.0489 177.9945 -173.7265 66.2246 -53.3196 -52.6918 -172.7408 67.715 67.1058 -52.9432 -172.4874 -179.9845 0.3895 0.0013 -179.6247 179.9845 -0.0049 -0.0013 -179.9906 -179.9432 -1.7062 -0.0001 178.2368 179.9432 -0.0548 0.0001 -179.9979 -0.0006 -178.319 179.631 1.3126 0.0006 179.9986 179.9908 -0.0112 -179.3976 -58.5389 59.6806 59.2264 -179.9149 -61.6953 -59.8563 61.0024 179.222 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 168 198 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 33 33 33 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= 8515 NPrTT= 43165 LenC2= 7182 LenP2D= 23281. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 4.60D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00382 0.00434 0.00490 0.00528 0.00708 0.01671 0.01719 0.01788 0.01828 0.01913 0.02037 0.02151 0.02156 0.02157 0.02157 0.02160 0.02164 0.02186 0.02204 0.04120 0.05086 0.05532 0.05623 0.05653 0.05750 0.05756 0.05762 0.05778 0.05813 0.06935 0.07938 0.11119 0.13598 0.14664 0.15909 0.15996 0.16000 0.16000 0.16000 0.16000 0.16001 0.16005 0.16012 0.16017 0.16048 0.16172 0.16324 0.16869 0.19485 0.21728 0.22011 0.22958 0.23376 0.23491 0.24322 0.25018 0.25074 0.25369 0.28212 0.30298 0.30703 0.31095 0.33987 0.34031 0.34146 0.34187 0.34207 0.34210 0.34237 0.34263 0.34306 0.34325 0.34419 0.34496 0.34819 0.35166 0.35206 0.35359 0.37078 0.39289 0.40967 0.42249 0.43707 0.44851 0.46287 0.46476 0.46586 0.46654 0.47883 0.50856 0.53664 0.55568 0.92388 RFO step: Lambda=-1.84669349D-07. 1 2 3 0.00239353 0.00000383 0.00000000 0.00000189 0.00000008 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 2.84055 2.66421 2.65620 2.78599 2.37832 2.69151 2.61509 1.93146 2.89223 2.90202 2.09014 2.67668 2.68789 2.08823 2.08503 2.08706 2.08928 2.08426 2.08748 2.67753 2.67724 2.66685 2.07412 2.65562 2.06321 2.06664 2.06807 2.88472 2.09797 2.09819 2.08872 2.08494 2.08495 2.02378 2.05326 2.23216 2.04873 2.00230 1.83713 1.90354 1.86687 1.98995 1.94298 1.91742 2.05588 2.14666 2.08065 1.91747 1.93445 1.93211 1.89360 1.89122 1.89395 1.92011 1.93024 1.92919 1.88764 1.89164 1.90407 2.17808 2.01913 2.08598 2.11248 2.09208 2.07863 2.08954 2.08661 2.10703 2.08616 2.11885 2.07818 2.11157 2.06775 2.10387 2.17467 1.87958 2.22892 1.86502 1.91117 1.91187 1.94144 1.94078 1.89334 1.92251 1.93032 1.93088 1.89445 1.89446 1.89024 2.70712 -1.43409 0.63873 -0.04458 3.10332 -0.00650 3.13546 3.14074 -1.03782 1.03653 3.14148 0.00139 0.00013 -3.13997 3.13542 0.00039 -0.00641 -3.14144 -3.11914 -1.02661 1.07595 1.07862 -3.11203 -1.00947 -1.10256 0.98997 3.09253 -3.11673 1.08229 -1.02827 -1.06925 3.12978 1.01921 1.12548 -0.95869 -3.06925 -3.13953 0.00220 0.00062 -3.14083 3.14004 -0.00128 -0.00004 -3.14136 -3.14074 0.00074 0.00047 -3.14123 3.14136 -0.00059 0.00011 3.14135 -0.00084 3.14086 3.14061 -0.00087 -0.00032 -3.14156 3.14099 -0.00024 -3.14062 -1.04641 1.04798 1.05738 -3.13159 -1.03720 -1.05497 1.03924 3.13363 0.00010 0.00006 0.00006 0.00011 -0.00010 0.00006 -0.00002 0.00001 0.00002 -0.00003 -0.00001 -0.00004 0.00003 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00004 -0.00001 0.00002 -0.00002 -0.00002 0.00000 -0.00001 -0.00002 -0.00004 -0.00001 0.00000 0.00000 -0.00005 0.00000 0.00008 -0.00006 -0.00002 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00003 -0.00002 0.00000 0.00002 -0.00002 0.00000 -0.00002 0.00002 -0.00001 -0.00002 0.00003 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00002 0.00002 0.00000 -0.00002 -0.00001 -0.00001 0.00003 0.00003 0.00003 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00001 -0.00002 -0.00002 -0.00002 0.00000 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00016 0.00008 0.00012 0.00003 0.00012 -0.00019 0.00002 -0.00002 0.00004 -0.00001 0.00003 0.00007 -0.00003 -0.00002 -0.00001 0.00002 -0.00011 -0.00004 -0.00002 -0.00002 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00008 -0.00002 -0.00004 -0.00001 -0.00003 -0.00003 -0.00027 -0.00030 0.00027 -0.00021 -0.00007 -0.00033 0.00046 0.00013 -0.00011 -0.00008 -0.00005 -0.00014 0.00007 0.00007 0.00005 -0.00005 -0.00015 0.00005 0.00001 0.00009 -0.00016 -0.00001 -0.00003 0.00011 -0.00009 0.00019 -0.00014 -0.00002 0.00016 -0.00001 -0.00011 0.00011 -0.00007 -0.00009 0.00016 -0.00010 -0.00007 0.00017 -0.00006 -0.00010 0.00015 -0.00011 -0.00007 0.00018 -0.00015 -0.00014 0.00005 0.00003 0.00006 0.00014 0.00002 0.00013 -0.00013 -0.00002 -0.00004 0.00005 0.00306 0.00299 0.00325 -0.00036 -0.00059 0.00047 0.00051 -0.00044 -0.00057 -0.00046 0.00022 0.00020 -0.00106 -0.00109 -0.00103 -0.00126 0.00023 0.00000 0.00048 0.00054 0.00053 0.00019 0.00026 0.00024 0.00041 0.00047 0.00045 0.00027 0.00025 0.00004 0.00011 0.00008 -0.00012 -0.00012 -0.00014 -0.00035 -0.00014 -0.00023 -0.00012 -0.00021 0.00014 0.00039 0.00011 0.00037 0.00022 0.00015 0.00017 0.00010 -0.00022 -0.00006 -0.00018 -0.00002 -0.00003 0.00004 0.00007 0.00014 0.00003 -0.00013 -0.00022 -0.00038 -0.00082 -0.00076 -0.00070 -0.00058 -0.00052 -0.00046 -0.00082 -0.00075 -0.00070 0.00012 0.00011 0.00011 0.00020 -0.00010 0.00001 0.00006 0.00001 0.00012 -0.00009 0.00001 -0.00012 -0.00004 -0.00002 0.00000 0.00002 -0.00002 0.00003 0.00004 -0.00001 0.00003 0.00006 -0.00001 0.00000 -0.00002 -0.00005 -0.00001 0.00005 -0.00004 -0.00007 0.00000 0.00001 0.00004 -0.00005 0.00032 0.00000 -0.00009 0.00009 -0.00001 -0.00004 -0.00024 0.00010 0.00011 0.00005 0.00015 -0.00017 0.00002 0.00004 0.00000 0.00015 -0.00003 -0.00004 -0.00013 -0.00016 0.00011 0.00011 -0.00006 -0.00002 0.00001 0.00019 -0.00012 -0.00008 -0.00002 0.00001 0.00001 0.00000 0.00015 -0.00015 0.00004 0.00017 -0.00021 0.00003 -0.00005 0.00002 -0.00002 0.00007 -0.00004 0.00001 -0.00005 -0.00014 -0.00004 0.00006 0.00015 0.00012 0.00002 0.00005 -0.00003 -0.00005 -0.00011 0.00209 0.00219 0.00209 -0.00053 -0.00023 0.00097 0.00058 -0.00111 -0.00118 -0.00111 -0.00002 0.00016 -0.00090 -0.00072 -0.00054 -0.00023 0.00032 0.00063 0.00077 0.00076 0.00070 0.00077 0.00076 0.00069 0.00053 0.00052 0.00046 -0.00043 -0.00032 -0.00048 -0.00041 -0.00030 -0.00046 -0.00015 -0.00004 -0.00020 0.00001 -0.00016 -0.00016 -0.00033 -0.00006 -0.00017 0.00012 0.00001 -0.00026 0.00010 0.00014 0.00050 0.00019 0.00018 -0.00019 -0.00019 0.00003 -0.00032 0.00020 -0.00015 0.00005 0.00006 0.00017 0.00017 -0.00026 -0.00021 -0.00030 -0.00018 -0.00013 -0.00022 -0.00039 -0.00034 -0.00043 0.00013 0.00026 0.00020 0.00033 -0.00006 0.00013 -0.00013 0.00003 0.00010 -0.00005 0.00000 -0.00008 0.00004 -0.00004 -0.00001 0.00001 -0.00001 -0.00009 0.00000 -0.00002 0.00001 0.00005 -0.00001 0.00001 -0.00003 -0.00005 -0.00001 -0.00003 -0.00006 -0.00011 -0.00001 -0.00002 0.00001 -0.00032 0.00002 0.00027 -0.00029 0.00002 -0.00034 0.00042 -0.00011 0.00000 0.00003 0.00000 0.00000 -0.00009 0.00009 0.00009 -0.00005 0.00000 0.00002 -0.00003 -0.00004 -0.00031 0.00010 0.00008 0.00004 -0.00011 0.00019 0.00006 -0.00014 0.00008 -0.00002 -0.00010 0.00013 -0.00006 0.00005 0.00001 -0.00005 0.00009 -0.00004 -0.00003 -0.00014 0.00017 -0.00013 0.00000 0.00013 -0.00014 -0.00019 -0.00009 -0.00001 0.00012 0.00029 0.00014 0.00015 -0.00009 -0.00005 -0.00009 -0.00006 0.00515 0.00518 0.00534 -0.00090 -0.00082 0.00144 0.00109 -0.00156 -0.00175 -0.00157 0.00021 0.00036 -0.00196 -0.00181 -0.00158 -0.00149 0.00054 0.00063 0.00125 0.00130 0.00122 0.00096 0.00101 0.00093 0.00094 0.00099 0.00091 -0.00016 -0.00008 -0.00044 -0.00030 -0.00022 -0.00058 -0.00027 -0.00018 -0.00054 -0.00013 -0.00040 -0.00028 -0.00054 0.00008 0.00022 0.00023 0.00037 -0.00005 0.00024 0.00031 0.00060 -0.00003 0.00012 -0.00036 -0.00021 0.00000 -0.00028 0.00027 -0.00002 0.00009 -0.00007 -0.00006 -0.00021 -0.00108 -0.00097 -0.00100 -0.00076 -0.00065 -0.00069 -0.00121 -0.00109 -0.00113 2.84068 2.66448 2.65640 2.78632 2.37826 2.69164 2.61496 1.93149 2.89233 2.90197 2.09014 2.67660 2.68792 2.08819 2.08502 2.08707 2.08927 2.08418 2.08748 2.67751 2.67725 2.66689 2.07411 2.65563 2.06319 2.06659 2.06806 2.88468 2.09792 2.09808 2.08871 2.08492 2.08496 2.02346 2.05328 2.23243 2.04844 2.00232 1.83679 1.90396 1.86676 1.98994 1.94301 1.91742 2.05588 2.14656 2.08074 1.91757 1.93440 1.93211 1.89362 1.89120 1.89392 1.91980 1.93034 1.92926 1.88769 1.89154 1.90426 2.17814 2.01899 2.08606 2.11246 2.09198 2.07875 2.08948 2.08666 2.10704 2.08610 2.11894 2.07814 2.11154 2.06761 2.10404 2.17454 1.87958 2.22905 1.86488 1.91099 1.91178 1.94142 1.94090 1.89363 1.92265 1.93047 1.93080 1.89440 1.89437 1.89018 2.71227 -1.42891 0.64408 -0.04547 3.10250 -0.00506 3.13654 3.13919 -1.03958 1.03495 -3.14149 0.00175 -0.00183 3.14141 3.13385 -0.00111 -0.00586 -3.14081 -3.11789 -1.02531 1.07718 1.07958 -3.11102 -1.00854 -1.10162 0.99096 3.09344 -3.11689 1.08222 -1.02871 -1.06955 3.12955 1.01863 1.12521 -0.95887 -3.06979 -3.13966 0.00181 0.00035 -3.14137 3.14012 -0.00106 0.00019 -3.14099 -3.14079 0.00098 0.00078 -3.14063 3.14132 -0.00047 -0.00025 3.14114 -0.00084 3.14058 3.14088 -0.00089 -0.00024 3.14156 3.14094 -0.00045 3.14148 -1.04737 1.04698 1.05662 -3.13224 -1.03788 -1.05618 1.03815 3.13250 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000108 0.000023 0.008995 0.002394 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.382125e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 2 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 13 15 15 15 16 16 16 5 14 9 15 14 6 14 26 7 8 17 10 11 18 19 20 21 22 23 12 13 12 24 13 25 27 28 16 29 30 31 32 33 1.5032 1.4098 1.4056 1.4743 1.2586 1.4243 1.3838 1.0221 1.5305 1.5357 1.1061 1.4164 1.4224 1.105 1.1034 1.1044 1.1056 1.1029 1.1046 1.4169 1.4167 1.4112 1.0976 1.4053 1.0918 1.0936 1.0944 1.5265 1.1102 1.1103 1.1053 1.1033 1.1033 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 5 9 6 6 14 1 1 1 7 7 8 4 4 10 5 5 5 18 18 19 5 5 5 21 21 22 2 2 12 6 6 12 6 6 13 9 9 10 9 9 11 1 1 3 2 2 2 16 16 29 15 15 15 31 31 32 1 2 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 14 15 14 26 26 7 8 17 8 17 17 10 11 11 18 19 20 19 20 20 21 22 23 22 23 23 12 13 13 12 24 24 13 25 25 10 27 27 11 28 28 3 4 4 16 29 30 29 30 30 31 32 33 32 33 33 115.9538 117.643 127.8934 117.3834 114.7232 105.2596 109.0648 106.9638 114.0155 111.3248 109.8599 117.7933 122.9945 119.2122 109.8632 110.8356 110.7018 108.4953 108.359 108.5154 110.0143 110.5948 110.5342 108.154 108.3833 109.0952 124.7947 115.6876 119.5178 121.0362 119.8672 119.0966 119.7219 119.554 120.724 119.528 121.4009 119.0711 120.9838 118.4732 120.5429 124.5994 107.6918 127.7077 106.8577 109.5022 109.5421 111.236 111.1983 108.4806 110.1515 110.5994 110.6314 108.5443 108.5444 108.303 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 14 14 14 5 5 15 15 9 9 9 14 14 26 26 6 6 26 26 1 1 1 8 8 8 17 17 17 1 1 1 7 7 7 17 17 17 4 4 11 11 4 4 10 10 2 2 13 13 2 2 12 12 6 6 24 24 6 6 25 25 2 2 2 29 29 29 30 30 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 15 15 15 15 15 15 15 15 5 5 5 14 14 9 9 15 15 15 6 6 6 6 14 14 14 14 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13 16 16 16 16 16 16 16 16 7 8 17 3 4 12 13 16 29 30 10 11 10 11 1 3 1 3 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 12 24 12 24 13 25 13 25 10 27 10 27 11 28 11 28 9 27 9 27 9 28 9 28 31 32 33 31 32 33 31 32 155.1066 -82.1674 36.5968 -2.5542 177.8071 -0.3725 179.6483 179.9513 -59.4629 59.3885 -180.0063 0.0794 0.0075 180.0932 179.6464 0.0223 -0.3671 -179.9912 -178.7134 -58.8202 61.6476 61.8005 -178.3063 -57.8385 -63.1722 56.7209 177.1887 -178.5754 62.0108 -58.9155 -61.2633 179.3229 58.3966 64.4851 -54.9287 -175.8549 -179.8819 0.1261 0.0357 -179.9562 179.911 -0.0735 -0.0021 -179.9867 -179.9514 0.0422 0.027 -179.9795 179.9865 -0.0338 0.0062 179.9859 -0.0482 179.9581 179.9438 -0.0499 -0.0186 180.0021 179.9657 -0.0136 180.0555 -59.9548 60.045 60.5834 -179.4268 -59.427 -60.4456 59.5442 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 206.1332999999999 AuxInfo=1/0/N:16,7,8,15,10,11,12,13,5,6,9,14,4,3,2,1/E:(2,3)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,14.1/rA:33OOO1NCC3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;s1;s4;s5;s5;s2;s6;s6;s9s10;s9s11;s1s3s4;s2;s15;s5;s7;s7;s7;s8;s8;s8;s10;s11;s4;s12;s13;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.733386 0.000000 2.286997 6.522850 0.000000 2.253045 5.545775 2.345389 0.000000 1.432347 8.817719 2.753100 3.515353 0.000000 3.612927 4.150703 3.005027 1.395072 4.797689 0.000000 2.408190 10.097252 4.218213 4.611334 1.521156 5.980977 0.000000 2.408446 8.689327 3.059469 3.822576 1.521125 4.913202 2.520291 0.000000 6.378094 1.360891 5.268938 4.184885 7.483906 2.789812 8.744018 7.406995 0.000000 4.636570 3.658405 4.383201 2.416346 5.902750 1.394972 6.927949 5.991030 2.416003 0.000000 4.292165 3.658400 2.866106 2.416049 5.262100 1.394790 6.625069 5.267803 2.415987 2.415952 0.000000 5.942334 2.386591 5.345854 3.690854 7.165057 2.416113 8.266772 7.159223 1.394853 1.394916 2.789730 0.000000 5.677698 2.386587 4.192885 3.690662 6.647202 2.416012 8.014649 6.565958 1.394832 2.789738 1.394916 2.415952 0.000000 1.369509 6.506299 1.224972 1.392737 2.376810 2.512040 3.678721 2.857133 5.169619 3.747652 2.963720 4.924659 4.357870 0.000000 8.559160 1.426830 7.585380 6.324549 9.669365 4.965780 10.874464 9.451524 2.378154 4.153128 4.750439 2.783329 3.614573 7.423056 0.000000 9.846404 2.394766 8.686555 7.649079 10.875494 6.280296 12.142043 10.547972 3.603885 5.593365 5.862620 4.249555 4.598186 8.655863 1.513913 0.000000 2.065207 9.032117 2.589317 3.988503 1.097166 5.161213 2.131705 2.156233 7.731036 6.390003 5.386167 7.576115 6.751014 2.655710 10.007065 11.165066 0.000000 3.368136 10.960549 4.871237 5.561158 2.174243 6.897592 1.094188 2.790716 9.620099 7.898591 7.433161 9.212633 8.816846 4.527178 11.756913 12.975659 2.487535 0.000000 2.654134 10.344553 4.512796 4.841429 2.161582 6.218660 1.095344 3.470031 8.989328 7.133880 6.893495 8.482957 8.281825 3.948014 11.164615 12.482089 2.467612 1.778591 0.000000 2.677407 10.117860 4.739585 4.632741 2.168341 6.002058 1.095559 2.790177 8.764696 6.774230 6.823303 8.141747 8.182624 3.980811 10.766679 12.064309 3.054742 1.779808 1.757278 0.000000 3.362212 9.676100 3.940513 4.915013 2.167622 5.986865 2.725303 1.095028 8.419056 7.071157 6.261325 8.217068 7.531478 3.894741 10.439073 11.483250 2.549952 2.545660 3.746206 3.065398 0.000000 2.750286 7.977682 2.509825 3.615661 2.187273 4.472590 3.482375 1.093837 6.747994 5.641534 4.576902 6.677763 5.806348 2.647324 8.796717 9.807888 2.484783 3.767049 4.321929 3.823881 1.762044 0.000000 2.627260 8.539375 3.620364 3.714817 2.168416 4.783460 2.843607 1.095856 7.260430 5.664566 5.347204 6.855916 6.596127 3.118131 9.153612 10.277957 3.069801 3.242131 3.823594 2.674269 1.776662 1.758134 0.000000 4.653913 4.530556 4.917090 2.662599 5.965814 2.162965 6.788357 6.122006 3.396070 1.087115 3.406109 2.146995 3.876773 4.054325 4.795930 6.272195 6.586389 7.800832 6.957064 6.487443 7.198274 5.956304 5.659058 0.000000 4.086450 4.489629 2.190859 2.717983 4.839173 2.193086 6.288794 4.843648 3.365765 3.421967 1.081351 3.868998 2.104430 2.719622 5.665187 6.652463 4.778511 6.997494 6.574840 6.642221 5.754792 4.053770 5.130975 4.338321 0.000000 2.314676 6.058921 3.193555 1.017212 3.651097 2.053881 4.456331 4.039674 4.718121 2.553062 3.307515 3.942017 4.467779 2.048525 6.672025 8.065667 4.316035 5.476099 4.639681 4.269747 5.116968 4.079491 3.726519 2.358198 3.722124 0.000000 6.762362 2.669066 6.367346 4.543056 8.023978 3.383552 9.030816 8.022916 2.178326 2.128512 3.874715 1.085904 3.414976 5.851327 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6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13223 0.85946 0.93842 0.87877 1.00035 1.21058 1.26672 0.15390 0.39155 0.45599 1.13219 0.85949 0.93605 0.88661 1.01173 1.23511 1.23557 0.16860 0.37730 0.40276 1.13244 0.85925 0.96940 0.84195 1.30243 1.05089 1.06223 0.42967 0.21117 0.39089 1.15906 0.83118 0.82109 0.72849 0.97424 0.99246 1.18259 0.11064 0.17611 0.47719 1.17439 0.81415 0.74941 0.49502 0.77268 0.89810 0.89773 0.00227 0.08525 0.06717 1.17429 0.81408 0.76513 0.26290 0.82400 0.95866 0.83519 -0.09046 -0.22227 0.19054 1.17420 0.81429 0.72722 0.68226 0.88852 0.90811 0.93665 0.15713 0.18262 0.23079 1.17419 0.81431 0.72703 0.67818 0.93605 0.93412 0.87011 0.23424 0.22662 0.12727 1.17436 0.81402 0.77615 0.25459 0.78739 0.95661 0.83432 -0.04776 -0.09473 0.19313 1.17428 0.81407 0.74406 0.54668 0.92507 0.92461 0.80347 0.13862 0.14196 0.25791 1.17430 0.81407 0.75109 0.53578 0.94431 0.93516 0.77324 0.05322 0.11253 0.23696 1.17428 0.81411 0.74797 0.51240 0.93293 0.92221 0.80431 0.04648 0.12257 0.27435 1.17432 0.81405 0.74899 0.54829 0.92470 0.93611 0.78317 0.05212 0.16631 0.24675 1.17439 0.81425 0.79763 0.12759 0.83768 0.86719 0.80571 0.10031 0.09866 0.14315 1.17433 0.81422 0.74771 0.58498 0.86227 0.86579 0.89195 0.06278 0.11667 0.13819 1.17419 0.81430 0.72731 0.67494 0.89192 0.91399 0.92887 0.15471 0.18698 0.22308 0.51915 0.25370 0.51214 0.27339 0.51297 0.25214 0.51257 0.26893 0.51261 0.26682 0.51286 0.22290 0.51183 0.27127 0.52013 0.25283 0.51118 0.18210 0.49463 0.18506 0.52016 0.22924 0.51569 0.23117 0.51914 0.27264 0.52228 0.26932 0.51246 0.27949 0.51257 0.25570 0.51220 0.25824 -0.0385 3.1240 -2.3085 3.8846 -76.2778 -92.2941 -98.2326 3.0690 -0.8342 0.5742 12.6570 -3.3592 -9.2978 3.0690 -0.8342 0.5742 -11.0265 9.5067 14.2646 15.0836 21.1594 -35.1219 -1.7347 -2.1313 3.3246 -3.6266 -6976.9505 -507.1193 -353.3509 185.4319 -57.6326 -17.3529 -6.0687 -11.9530 -3.2062 -1400.5273 -1353.6350 -152.8370 9.4131 9.7369 0.4996 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 206.1332999999999 AuxInfo=1/0/N:16,7,8,15,10,11,12,13,5,6,9,14,4,3,2,1/E:(2,3)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,14.1/rA:33OOO1NCC3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;s1;s4;s5;s5;s2;s6;s6;s9s10;s9s11;s1s3s4;s2;s15;s5;s7;s7;s7;s8;s8;s8;s10;s11;s4;s12;s13;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.869364 0.000000 2.363618 6.651573 0.000000 2.255765 5.666124 2.372650 0.000000 1.503156 9.090051 2.800679 3.649296 0.000000 3.647893 4.242089 3.031121 1.424286 4.962248 0.000000 2.410999 10.220441 4.203509 4.625725 1.530503 6.015734 0.000000 2.475037 9.507519 3.302611 4.313658 1.535685 5.524503 2.571750 0.000000 6.476894 1.405601 5.388178 4.263004 7.727237 2.839897 8.833664 8.180699 0.000000 4.645639 3.764209 4.424523 2.432336 6.077601 1.416439 6.961287 6.648170 2.443381 0.000000 4.411229 3.696974 2.955495 2.501623 5.474775 1.422368 6.709352 5.929751 2.455980 2.448665 0.000000 5.989031 2.501243 5.433687 3.739333 7.378637 2.461522 8.325368 7.897241 1.416886 1.411234 2.838406 0.000000 5.797160 2.389398 4.308824 3.769820 6.879661 2.445405 8.105624 7.292436 1.416736 2.810433 1.405295 2.448004 0.000000 1.409840 6.622022 1.258552 1.383844 2.470234 2.522846 3.680798 3.175830 5.257370 3.756585 3.050466 4.974711 4.451848 0.000000 8.793511 1.474283 7.850162 6.540784 10.113055 5.156902 11.144624 10.556101 2.464165 4.312009 4.918530 2.901648 3.739046 7.652866 0.000000 10.189464 2.410205 9.060857 7.951197 11.458472 6.541644 12.542493 11.865850 3.731388 5.802994 6.105574 4.400034 4.789990 8.988729 1.526527 0.000000 2.110213 8.974751 2.442177 3.878116 1.106054 5.034705 2.190205 2.176178 7.661286 6.273408 5.301263 7.484368 6.679598 2.557426 10.094303 11.370595 0.000000 3.390277 11.151634 4.865956 5.622163 2.170915 6.985954 1.105045 2.841803 9.779356 7.998507 7.565368 9.344497 8.966730 4.557137 12.131092 13.501981 2.550084 0.000000 2.644560 10.088850 4.384891 4.610697 2.181998 5.951891 1.103352 3.523478 8.714542 6.827395 6.683506 8.173231 8.043135 3.804376 10.973493 12.372825 2.522971 1.792225 0.000000 2.667152 10.458201 4.796303 4.792104 2.181115 6.216163 1.104422 2.823811 9.054905 7.006969 7.075539 8.407167 8.454350 4.065122 11.282249 12.725068 3.106801 1.791556 1.791946 0.000000 3.439877 10.482458 4.089440 5.361953 2.177813 6.555785 2.841365 1.105598 9.176259 7.720267 6.862669 8.954338 8.216706 4.149111 11.576693 12.856948 2.544342 2.664687 3.850226 3.191698 0.000000 2.745559 8.834607 2.783825 4.071877 2.183211 5.087181 3.520212 1.102945 7.563415 6.284313 5.292129 7.426084 6.597127 2.935675 9.945625 11.191190 2.490204 3.842852 4.349786 3.829169 1.788494 0.000000 2.720115 9.736964 4.005183 4.475691 2.183723 5.721725 2.826873 1.104647 8.394775 6.679112 6.314979 7.963824 7.650962 3.595926 10.678043 12.033541 3.095782 3.201464 3.828585 2.629577 1.792461 1.798300 0.000000 4.607961 4.661779 4.930796 2.645158 6.102864 2.181602 6.789703 6.712989 3.433867 1.097579 3.445456 2.168574 3.907999 4.027393 4.963604 6.488010 6.455116 7.870769 6.627292 6.688060 7.803859 6.502803 6.598731 0.000000 4.170008 4.564959 2.237496 2.747432 4.979607 2.178792 6.315869 5.378896 3.447493 3.436984 1.091804 3.930199 2.175926 2.761137 5.880473 6.964819 4.648865 7.062439 6.354370 6.807687 6.212947 4.670509 5.920262 4.346720 0.000000 2.277851 6.189464 3.219338 1.022083 3.779711 2.100561 4.473747 4.490109 4.792379 2.578099 3.396396 3.986571 4.545593 2.035383 6.880933 8.354682 4.230887 5.543238 4.416836 4.436052 5.558421 4.452727 4.443948 2.343492 3.756482 0.000000 6.802947 2.797504 6.460332 4.596947 8.242361 3.442553 9.092159 8.769885 2.195052 2.165039 3.931818 1.093619 3.449706 5.903981 2.602316 4.118323 8.418390 10.143156 8.906576 9.087591 9.847343 8.349703 8.747804 2.476354 5.023563 4.658678 0.000000 6.539262 2.565907 4.756669 4.671195 7.477531 3.442910 8.773871 7.825084 2.164054 3.904649 2.176142 3.430656 1.094373 5.145568 4.036802 4.778152 7.156156 9.560980 8.733963 9.205759 8.671659 7.044396 8.276748 5.002172 2.519247 5.522132 4.345900 0.000000 8.723471 2.121058 7.954702 6.484904 10.077473 5.163588 11.098933 10.414308 2.748951 4.192699 5.106336 2.845362 4.068403 7.656975 1.110199 2.188730 10.171324 12.105545 11.001268 11.136497 11.460918 9.810727 10.428580 4.714071 6.107727 6.730792 2.360589 4.501101 0.000000 8.723304 2.121652 7.958535 6.485267 10.087765 5.163560 11.003754 10.673844 2.749096 4.188839 5.109443 2.840046 4.072249 7.659198 1.110316 2.188343 10.075753 12.015703 10.732635 11.134920 11.707120 10.158584 10.791662 4.707717 6.112419 6.729696 2.349331 4.507303 1.801892 0.000000 10.962816 3.383340 9.982661 8.708820 12.283612 7.328175 13.309956 12.705577 4.599843 6.439360 7.033363 5.030732 5.770440 9.821763 2.171295 1.105302 12.249986 14.299731 13.118234 13.434650 13.722143 12.067200 12.812464 6.990783 7.943629 9.016917 4.528766 5.842829 2.535005 2.533612 0.000000 10.411785 2.661628 9.156101 8.208228 11.632901 6.796578 12.712877 12.126442 3.999561 6.179882 6.235161 4.819679 4.888593 9.171888 2.175474 1.103303 11.447700 13.644674 12.481473 12.979698 13.084884 11.454468 12.383101 6.928304 7.017240 8.675487 4.661513 4.733129 3.105230 2.533604 1.792944 0.000000 10.413724 2.662859 9.154881 8.209657 11.625970 6.798322 12.796560 11.902303 4.001153 6.183833 6.234650 4.824011 4.887481 9.171945 2.175884 1.103309 11.533315 13.725163 12.713269 12.982748 12.868745 11.151466 12.072204 6.933698 7.015342 8.677854 4.667870 4.729536 2.533857 3.105299 1.792951 1.788610 0.000000 2.3230472 0.1553717 0.1493667 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= 184 184 184 184 184 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 8515 NPrTT= 43165 LenC2= 7061 LenP2D= 22748. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 5.40D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 183 183 184 184 184 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -746.562470332151 -746.569011044612 -0.006540712461 -746.805467815584 -0.236456770971 -746.103305047924 0.702162767660 -746.877460837992 -0.774155790068 -746.941381174677 -0.063920336685 -746.942453796789 -0.001072622111 -746.942495059585 -0.000041262796 -746.942523509430 -0.000028449845 -746.942527768091 -0.000004258661 -746.942527514879 0.000000253212 -746.942527999801 -0.000000484922 -746.942528026938 -0.000000027137 -746.942528047811 -0.000000020873 -746.942528048354 -0.000000000543 -746.942528048419 -0.000000000065 -746.942528048423 -0.000000000004 -746.942528048 17 7.444320956691e+02 -3.870697792694e+03 1.315885657578e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739262. IVT= 133852 IEndB= 133852 NGot= 402653184 MDV= 223621263 LenX= 223621263 LenY= 223583186 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.51362079e-02 1.22909487e+00 -9.08230457e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.001763580 0.039207757 0.006864195 0.016224020 -0.031266753 0.006304470 0.004623880 -0.048117945 0.005181904 -0.021410093 0.011028816 0.000054425 -0.027101581 -0.019350585 -0.009554915 -0.009932727 -0.009741167 0.003166185 0.004595887 0.010024126 0.005865443 0.001240070 -0.004745035 -0.009326665 -0.007123168 0.008835437 0.000179422 0.001389128 0.008896871 -0.000966504 0.013996110 -0.021024504 0.003313757 -0.008030891 0.016079945 -0.001217206 0.000697714 -0.007156244 0.002416067 0.022418675 0.029962288 -0.000396522 0.019476444 0.009554167 -0.010413744 0.003375560 -0.008255330 0.004488386 0.001197639 -0.007240907 0.003313954 -0.003109171 -0.004405246 -0.002018544 -0.002265896 0.000802516 0.006206818 0.000568061 0.004477899 -0.005368314 -0.005286342 -0.001668859 -0.002280841 0.003651997 -0.005105776 0.002302672 -0.000930193 0.006854094 -0.003376912 -0.003208686 0.006183192 -0.000462515 -0.010680992 0.000987574 0.000107903 -0.005469145 0.003177487 -0.000795189 0.005364571 0.002027072 -0.000547320 0.003698059 -0.004006352 0.000217749 -0.008082507 0.004754789 -0.002785320 0.001781752 0.009580750 0.002954615 0.004207396 0.004676167 -0.003421349 0.004410561 -0.001417383 0.004594533 -0.002049711 -0.003608861 -0.004600641 0.048117945 0.010886933 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -746.966323226099 -746.966357777340 -0.000034551241 -746.966356960786 0.000000816554 -746.966358084228 -0.000001123442 -746.966358098683 -0.000000014454 -746.966358106047 -0.000000007364 -746.966358106366 -0.000000000319 -746.966358106406 -0.000000000040 -746.966358106403 0.000000000003 -746.966358106 9 7.433238263971e+02 -3.818807381815e+03 1.290756989695e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739262. IVT= 133852 IEndB= 133852 NGot= 402653184 MDV= 223621263 LenX= 223621263 LenY= 223583186 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.792784 -18.784635 -18.745582 -14.042090 -10.044237 -9.959810 -9.957926 -9.954849 -9.950588 -9.911270 -9.908037 -9.900061 -9.899286 -9.892525 -9.890689 -9.886402 -1.001997 -0.960510 -0.921779 -0.867855 -0.771354 -0.719521 -0.702349 -0.678563 -0.662063 -0.625498 -0.594447 -0.569507 -0.557618 -0.529129 -0.510994 -0.492695 -0.479223 -0.464294 -0.427646 -0.416375 -0.413114 -0.401694 -0.398536 -0.388825 -0.376753 -0.369996 -0.363100 -0.350359 -0.349173 -0.348371 -0.344156 -0.337210 -0.327039 -0.319268 -0.313969 -0.312868 -0.293226 -0.287486 -0.276577 -0.245156 -0.240601 -0.225971 -0.224937 -0.174255 -0.037916 -0.032797 0.014669 0.053981 0.059701 0.069217 0.087004 0.088348 0.092988 0.111557 0.112069 0.114124 0.118508 0.138687 0.148429 0.151039 0.157493 0.163134 0.164304 0.167614 0.170066 0.177414 0.181663 0.184349 0.186716 0.189891 0.192375 0.201989 0.212460 0.223361 0.233457 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1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13239 0.85933 0.94628 0.90551 0.96612 1.16662 1.28508 0.17950 0.39757 0.48857 1.13234 0.85934 0.94492 0.90923 0.97033 1.14850 1.30863 0.17630 0.34635 0.46991 1.13251 0.85920 0.97205 0.85606 1.29103 1.02318 1.07221 0.43950 0.22690 0.40848 1.15907 0.83119 0.81955 0.73816 0.96369 0.99097 1.18368 0.12108 0.17870 0.47339 1.17452 0.81409 0.75114 0.53101 0.70844 0.88178 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0.50854 0.23712 0.50839 0.27518 0.51573 0.26452 0.50652 0.19233 0.49091 0.18333 0.51662 0.23881 0.51154 0.23940 0.51471 0.27985 0.51471 0.28025 0.50778 0.28660 0.50840 0.25920 0.50843 0.25924 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O O O N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.326967 -0.265855 -0.281118 -0.459491 0.048508 0.481424 -0.685569 -0.681173 0.341340 -0.461064 -0.336012 -0.329749 -0.368067 0.254536 -0.243489 -0.685070 0.234115 0.208590 0.232092 0.220407 0.210723 0.254342 0.216428 0.219749 0.301148 0.325765 0.244570 0.249057 0.205442 0.205044 0.205613 0.232393 0.232338 0.00000 8.77435681e-02 1.34578882e+00 -2.47401913e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2230 3.4207 -0.6288 3.4851 -69.4502 -93.3040 -98.0808 4.4505 -0.4386 -1.1605 17.4948 -6.3590 -11.1359 4.4505 -0.4386 -1.1605 4.6848 15.3796 67.1735 12.8789 29.4159 10.9641 -5.2730 0.9465 18.3176 -3.7188 -7441.0505 -536.0013 -269.7153 213.4006 -86.7148 -28.5022 -17.5017 -51.9233 -5.8512 -1540.9305 -1478.1040 -141.6116 -8.3760 -13.2630 -7.8267 0 -746.9663581 4.799E-9 4.644E-5 13.0069599,-4.727727,-8.2792329,3.3088458,-0.3260832,-0.8628264 C01 [X(C12H17N1O3)] 0.0877436 1.3457888 -0.2474019 @ 0.000033535 0.000124997 0.000060935 -0.000017394 -0.000106381 -0.000012724 -0.000019081 0.000102522 0.000003943 -0.000087306 -0.000095993 -0.000058748 -0.000105835 -0.000115698 -0.000046140 0.000102661 0.000111386 0.000014878 -0.000006026 0.000001033 -0.000010229 0.000058170 0.000004040 0.000021875 -0.000058052 0.000052077 0.000021966 -0.000058832 -0.000010669 0.000006006 -0.000050463 -0.000003738 0.000011066 0.000079729 -0.000036858 0.000006892 -0.000009877 -0.000038811 -0.000009936 0.000056466 -0.000125028 -0.000034376 0.000097159 0.000176064 0.000010266 -0.000035124 0.000024313 0.000010871 0.000001178 0.000015070 0.000006242 0.000012250 0.000015709 0.000002357 0.000003037 0.000016091 -0.000009615 -0.000010489 0.000009589 -0.000002969 0.000002936 0.000001274 0.000009456 -0.000014903 0.000001687 0.000000329 -0.000012078 -0.000009565 -0.000003506 -0.000006464 -0.000010081 -0.000015726 0.000028734 -0.000004640 0.000002680 0.000018107 0.000021384 0.000032693 -0.000026332 -0.000000845 -0.000015825 0.000014438 0.000008990 0.000004784 -0.000006252 -0.000047474 0.000001670 -0.000005951 -0.000042931 -0.000014438 0.000002488 -0.000019991 0.000000220 0.000013805 -0.000006132 -0.000001061 0.000005767 -0.000011394 0.000006163 206.1332999999999 AuxInfo=1/0/N:16,7,8,15,10,11,12,13,5,6,9,14,4,3,2,1/E:(2,3)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,14.1/rA:33OOO1NCC3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;s1;s4;s5;s5;s2;s6;s6;s9s10;s9s11;s1s3s4;s2;s15;s5;s7;s7;s7;s8;s8;s8;s10;s11;s4;s12;s13;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000051903 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C12H17NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 206.1332999999999 0 1 AuxInfo=1/0/N:16,7,8,15,10,11,12,13,5,6,9,14,4,3,2,1/E:(2,3)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,14.1/rA:33OOO1NCC3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;s1;s4;s5;s5;s2;s6;s6;s9s10;s9s11;s1s3s4;s2;s15;s5;s7;s7;s7;s8;s8;s8;s10;s11;s4;s12;s13;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19771.inp" -scrdir="/scratch/" chk=000051903-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 000051903 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000193 0.000048 0.016259 0.005577 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.958991e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1037.7602287182 194 452 194 60 60 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 33 33 33 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 206.1332999999999 AuxInfo=1/0/N:16,7,8,15,10,11,12,13,5,6,9,14,4,3,2,1/E:(2,3)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,14.1/rA:33OOO1NCC3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;s1;s4;s5;s5;s2;s6;s6;s9s10;s9s11;s1s3s4;s2;s15;s5;s7;s7;s7;s8;s8;s8;s10;s11;s4;s12;s13;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.869364 0.000000 2.363617 6.651573 0.000000 2.255764 5.666124 2.372650 0.000000 1.503156 9.090050 2.800679 3.649295 0.000000 3.647893 4.242089 3.031121 1.424286 4.962247 0.000000 2.410999 10.220440 4.203508 4.625724 1.530504 6.015734 0.000000 2.475037 9.507519 3.302611 4.313658 1.535685 5.524503 2.571751 0.000000 6.476893 1.405601 5.388178 4.263004 7.727237 2.839897 8.833663 8.180699 0.000000 4.645638 3.764209 4.424523 2.432337 6.077601 1.416439 6.961286 6.648170 2.443380 0.000000 4.411229 3.696974 2.955495 2.501623 5.474775 1.422369 6.709352 5.929751 2.455980 2.448665 0.000000 5.989030 2.501243 5.433687 3.739333 7.378636 2.461522 8.325367 7.897241 1.416886 1.411234 2.838407 0.000000 5.797160 2.389397 4.308824 3.769820 6.879661 2.445405 8.105624 7.292436 1.416735 2.810433 1.405295 2.448004 0.000000 1.409840 6.622021 1.258553 1.383843 2.470234 2.522846 3.680797 3.175830 5.257369 3.756585 3.050466 4.974711 4.451848 0.000000 8.793511 1.474283 7.850162 6.540784 10.113055 5.156902 11.144624 10.556102 2.464166 4.312009 4.918531 2.901648 3.739045 7.652866 0.000000 10.189464 2.410205 9.060858 7.951198 11.458472 6.541644 12.542493 11.865851 3.731389 5.802995 6.105574 4.400034 4.789990 8.988730 1.526527 0.000000 2.110214 8.974751 2.442177 3.878116 1.106054 5.034705 2.190205 2.176178 7.661286 6.273408 5.301263 7.484368 6.679598 2.557426 10.094303 11.370595 0.000000 3.390277 11.151634 4.865955 5.622163 2.170916 6.985954 1.105045 2.841803 9.779355 7.998507 7.565368 9.344497 8.966731 4.557137 12.131093 13.501982 2.550083 0.000000 2.644560 10.088849 4.384890 4.610696 2.181998 5.951890 1.103351 3.523477 8.714541 6.827394 6.683506 8.173231 8.043135 3.804375 10.973492 12.372824 2.522970 1.792225 0.000000 2.667152 10.458201 4.796303 4.792104 2.181114 6.216163 1.104421 2.823810 9.054905 7.006969 7.075539 8.407167 8.454350 4.065122 11.282250 12.725068 3.106800 1.791556 1.791945 0.000000 3.439877 10.482457 4.089439 5.361952 2.177813 6.555784 2.841365 1.105598 9.176258 7.720266 6.862669 8.954338 8.216706 4.149110 11.576693 12.856948 2.544341 2.664687 3.850225 3.191698 0.000000 2.745558 8.834607 2.783825 4.071876 2.183211 5.087180 3.520212 1.102945 7.563414 6.284312 5.292129 7.426084 6.597127 2.935674 9.945625 11.191190 2.490204 3.842852 4.349785 3.829169 1.788493 0.000000 2.720116 9.736964 4.005183 4.475691 2.183722 5.721725 2.826873 1.104646 8.394775 6.679113 6.314980 7.963824 7.650962 3.595926 10.678044 12.033542 3.095782 3.201464 3.828584 2.629576 1.792461 1.798299 0.000000 4.607961 4.661779 4.930796 2.645158 6.102863 2.181602 6.789702 6.712989 3.433866 1.097580 3.445457 2.168574 3.907999 4.027393 4.963605 6.488011 6.455116 7.870769 6.627292 6.688060 7.803859 6.502802 6.598732 0.000000 4.170008 4.564958 2.237497 2.747431 4.979607 2.178792 6.315869 5.378897 3.447492 3.436983 1.091804 3.930199 2.175926 2.761138 5.880473 6.964819 4.648866 7.062440 6.354370 6.807687 6.212946 4.670509 5.920262 4.346719 0.000000 2.277850 6.189464 3.219337 1.022083 3.779710 2.100561 4.473746 4.490108 4.792379 2.578099 3.396397 3.986571 4.545594 2.035382 6.880933 8.354683 4.230887 5.543237 4.416836 4.436051 5.558420 4.452726 4.443948 2.343492 3.756482 0.000000 6.802946 2.797504 6.460332 4.596947 8.242360 3.442553 9.092158 8.769885 2.195051 2.165039 3.931818 1.093619 3.449706 5.903981 2.602316 4.118323 8.418390 10.143156 8.906575 9.087592 9.847342 8.349702 8.747804 2.476354 5.023562 4.658678 0.000000 6.539261 2.565906 4.756670 4.671195 7.477530 3.442910 8.773870 7.825084 2.164053 3.904648 2.176142 3.430656 1.094373 5.145568 4.036801 4.778152 7.156156 9.560980 8.733963 9.205759 8.671659 7.044396 8.276748 5.002172 2.519247 5.522131 4.345899 0.000000 8.723471 2.121058 7.954702 6.484904 10.077472 5.163588 11.098933 10.414308 2.748951 4.192700 5.106336 2.845363 4.068403 7.656975 1.110199 2.188730 10.171324 12.105545 11.001268 11.136497 11.460917 9.810726 10.428580 4.714071 6.107726 6.730793 2.360589 4.501101 0.000000 8.723304 2.121652 7.958535 6.485267 10.087765 5.163560 11.003753 10.673845 2.749096 4.188839 5.109443 2.840046 4.072249 7.659198 1.110315 2.188343 10.075753 12.015703 10.732635 11.134920 11.707120 10.158584 10.791662 4.707717 6.112419 6.729696 2.349331 4.507303 1.801893 0.000000 10.962815 3.383340 9.982661 8.708821 12.283611 7.328175 13.309955 12.705576 4.599843 6.439360 7.033363 5.030732 5.770440 9.821763 2.171294 1.105301 12.249986 14.299731 13.118233 13.434650 13.722142 12.067199 12.812464 6.990784 7.943629 9.016917 4.528766 5.842829 2.535005 2.533612 0.000000 10.411785 2.661628 9.156101 8.208229 11.632901 6.796579 12.712877 12.126442 3.999562 6.179882 6.235161 4.819679 4.888593 9.171888 2.175474 1.103303 11.447700 13.644674 12.481473 12.979699 13.084883 11.454468 12.383101 6.928305 7.017240 8.675488 4.661513 4.733129 3.105230 2.533604 1.792944 0.000000 10.413724 2.662859 9.154882 8.209657 11.625970 6.798322 12.796559 11.902303 4.001154 6.183833 6.234651 4.824012 4.887481 9.171945 2.175884 1.103309 11.533315 13.725163 12.713269 12.982748 12.868745 11.151466 12.072205 6.933698 7.015342 8.677855 4.667870 4.729536 2.533857 3.105300 1.792950 1.788609 0.000000 C12H17NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 206.1332999999999 AuxInfo=1/0/N:16,7,8,15,10,11,12,13,5,6,9,14,4,3,2,1/E:(2,3)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,14.1/rA:33OOO1NCC3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;s1;s4;s5;s5;s2;s6;s6;s9s10;s9s11;s1s3s4;s2;s15;s5;s7;s7;s7;s8;s8;s8;s10;s11;s4;s12;s13;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.3230472 0.1553717 0.1493667 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= 8515 NPrTT= 43165 LenC2= 7061 LenP2D= 22748. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 5.40D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 184 184 184 184 184 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -746.602789233451 -746.563315039908 0.039474193543 -746.811675151981 -0.248360112073 -746.870209634808 -0.058534482827 -746.959640505717 -0.089430870910 -746.965528715877 -0.005888210160 -746.966187469924 -0.000658754047 -746.966267256914 -0.000079786991 -746.966272910322 -0.000005653407 -746.966363074539 -0.000090164217 -746.966362998828 0.000000075710 -746.966363252722 -0.000000253894 -746.966363298697 -0.000000045975 -746.966363308955 -0.000000010258 -746.966363310008 -0.000000001053 -746.966363310044 -0.000000000036 -746.966363310052 -0.000000000008 -746.966363310 17 7.433238163619e+02 -3.818807412773e+03 1.290757004383e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182739586. IVT= 134176 IEndB= 134176 NGot= 939524096 MDV= 760491851 LenX= 760491851 LenY= 760453774 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= 18915 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523568 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182615235. 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 8.04D-15 1.00D-09 XBig12= 4.15D+02 1.50D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 8.04D-15 1.00D-09 XBig12= 1.29D+02 2.60D+00. 99 vectors produced by pass 2 Test12= 8.04D-15 1.00D-09 XBig12= 4.31D-01 7.97D-02. 99 vectors produced by pass 3 Test12= 8.04D-15 1.00D-09 XBig12= 3.02D-04 1.42D-03. 61 vectors produced by pass 4 Test12= 8.04D-15 1.00D-09 XBig12= 2.26D-08 1.45D-05. 8 vectors produced by pass 5 Test12= 8.04D-15 1.00D-09 XBig12= 1.59D-12 1.57D-07. 2 vectors produced by pass 6 Test12= 8.04D-15 1.00D-09 XBig12= 4.11D-16 3.22D-09. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 467 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 160.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 257.819 -2.302 135.709 -1.932 5.851 88.638 375.017 -2.733 286.035 -4.491 25.240 135.538 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1548.100S 2017-05-18T21:59:35.000+02:00 -18.79278 -18.78464 -18.74558 -14.04209 -10.04424 -9.95981 -9.95793 -9.95485 -9.95059 -9.91127 -9.90804 -9.90006 -9.89928 -9.89252 -9.89069 -9.88640 -1.00200 -0.96051 -0.92178 -0.86786 -0.77135 -0.71952 -0.70235 -0.67856 -0.66206 -0.62550 -0.59445 -0.56951 -0.55762 -0.52913 -0.51099 -0.49270 -0.47922 -0.46429 -0.42765 -0.41638 -0.41311 -0.40169 -0.39854 -0.38883 -0.37675 -0.37000 -0.36310 -0.35036 -0.34917 -0.34837 -0.34416 -0.33721 -0.32704 -0.31927 -0.31397 -0.31287 -0.29323 -0.28749 -0.27658 -0.24516 -0.24060 -0.22597 -0.22494 -0.17426 -0.03792 -0.03280 0.01467 0.05398 0.05970 0.06922 0.08700 0.08835 0.09299 0.11156 0.11207 0.11412 0.11851 0.13869 0.14843 0.15104 0.15749 0.16313 0.16430 0.16761 0.17007 0.17741 0.18166 0.18435 0.18672 0.18989 0.19238 0.20199 0.21246 0.22336 0.23346 0.25831 0.26138 0.26738 0.27018 0.27586 0.27924 0.28552 0.28760 0.29284 0.29791 0.30664 0.31087 0.31703 0.32518 0.33399 0.33497 0.34815 0.35464 0.36145 0.36531 0.38231 0.38872 0.39817 0.40018 0.40634 0.41361 0.42867 0.43093 0.43864 0.45645 0.46219 0.47634 0.48246 0.50051 0.50379 0.54034 0.56006 0.58065 0.60653 0.61723 0.62778 0.63799 0.65095 0.67784 0.73560 0.74226 0.78142 0.79502 0.81780 0.82192 0.83659 0.84568 0.86065 0.86882 0.88157 0.90749 0.93209 0.94947 0.95441 0.95672 0.96858 0.98189 1.01898 1.03089 1.04985 1.05212 1.06434 1.06941 1.07859 1.08041 1.09544 1.11500 1.12569 1.15009 1.17426 1.19177 1.24169 1.24787 1.26924 1.28591 1.32862 1.37915 1.44334 1.47870 1.69386 1.74267 1.80657 22.28341 22.39167 22.48579 22.50083 22.54290 22.57814 22.62574 22.62735 22.62792 22.63174 22.71055 22.77789 31.49954 41.52853 41.54648 41.57116 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O O O N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.326961 -0.265849 -0.281120 -0.459504 0.048476 0.481469 -0.685560 -0.681169 0.341275 -0.461047 -0.336045 -0.329712 -0.368064 0.254539 -0.243484 -0.685075 0.234124 0.208589 0.232092 0.220409 0.210723 0.254345 0.216429 0.219749 0.301148 0.325766 0.244570 0.249052 0.205445 0.205042 0.205615 0.232394 0.232340 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O O N C C C C C C C C C C C C -0.326961 -0.265849 -0.281120 -0.133738 0.282600 0.481469 -0.024470 0.000328 0.341275 -0.241298 -0.034897 -0.085142 -0.119012 0.254539 0.167003 -0.014725 0.00000 -8.58533293e-02 1.33845282e+00 2.84912780e-01 2.57818817e+02 -2.30243458e+00 1.35709109e+02 -1.93233448e+00 5.85081708e+00 8.86375822e+01 -7.0888 -0.0011 -0.0009 -0.0008 2.6712 8.8939 28.6855 39.4199 58.0472 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.5163 39.1030 58.0385 69.3837 76.4166 99.2528 114.4573 138.5018 184.0640 190.4049 193.5356 225.3728 240.5323 247.6327 304.8622 350.3468 369.0397 377.8582 398.4820 414.0998 425.9610 460.0159 521.9070 576.5939 625.9256 634.1137 694.9351 708.1483 718.5482 732.8703 791.3944 798.2060 831.7227 848.6269 858.7609 900.2166 903.6683 918.1165 925.1429 940.9207 979.3893 985.8544 1003.6853 1039.3517 1104.4355 1115.9227 1126.0407 1137.1252 1155.1592 1160.0037 1183.7098 1187.0974 1217.7288 1263.1445 1266.5223 1308.0558 1325.1425 1339.7293 1363.1952 1378.6621 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