Gaussian 09 GINC-KIMIK2029 CBGUSER 000231372 EM64L-G09RevD.01 3-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 140.09839999999997 0 1 AuxInfo=1/0/N:8,9,6,7,11,10,4,5,3,2,1/rA:29ONNCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;s2;s1s4;s4;s5;s6;s7s8;s2;s3s10;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s2;s10;s10;s1;s11;s11;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1820.inp" -scrdir="/scratch/" chk=000231372.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000231372 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 0 2 2 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 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 5 25 4 10 22 11 28 29 5 6 12 7 13 8 14 15 9 16 17 9 18 19 20 21 11 23 24 26 27 1.4375 0.9746 1.4974 1.4936 1.0305 1.4919 1.0149 1.015 1.5535 1.5434 1.1195 1.5341 1.1147 1.5324 1.1061 1.1084 1.5329 1.1071 1.1059 1.5352 1.1068 1.1067 1.1078 1.1062 1.5436 1.1134 1.1103 1.1105 1.1139 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 4 4 10 11 11 28 2 2 2 5 5 6 1 1 1 4 4 7 4 4 4 8 8 14 5 5 5 9 9 16 6 6 6 9 9 18 7 7 7 8 8 20 2 2 2 11 11 23 3 3 3 10 10 26 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 25 10 22 22 28 29 29 5 6 12 6 12 12 4 7 13 7 13 13 8 14 15 14 15 15 9 16 17 16 17 17 9 18 19 18 19 19 8 20 21 20 21 21 11 23 24 23 24 24 10 26 27 26 27 27 111.5386 112.596 109.5651 109.6755 110.7594 110.3757 107.0847 109.0589 108.3866 112.167 109.3302 108.7376 109.1254 109.3187 110.3703 101.9089 111.5561 111.446 111.8203 111.1262 109.763 109.448 110.5014 110.6187 105.216 110.4893 109.4406 110.434 110.5097 110.1451 105.7191 111.4799 110.0126 109.6626 109.8904 109.7928 105.8474 111.3175 109.7914 109.832 109.7609 110.0384 105.96 107.8998 109.567 113.3696 108.9228 110.5454 106.4668 108.2644 113.5698 108.9129 110.5216 109.0371 106.4443 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 25 25 25 10 10 10 22 22 22 4 4 4 22 22 22 28 28 28 29 29 29 2 2 2 6 6 6 12 12 12 2 2 2 5 5 5 12 12 12 1 1 1 4 4 4 13 13 13 4 4 4 14 14 14 15 15 15 5 5 5 16 16 16 17 17 17 6 6 6 18 18 18 19 19 19 2 2 2 23 23 23 24 24 24 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 5 5 5 4 4 4 4 4 4 10 10 10 10 10 10 11 11 11 11 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 4 7 13 5 6 12 5 6 12 11 23 24 11 23 24 10 26 27 10 26 27 1 7 13 1 7 13 1 7 13 8 14 15 8 14 15 8 14 15 9 16 17 9 16 17 9 16 17 9 18 19 9 18 19 9 18 19 8 20 21 8 20 21 8 20 21 7 20 21 7 20 21 7 20 21 3 26 27 3 26 27 3 26 27 -67.8242 55.2328 174.1484 150.1947 -90.8659 29.681 27.8547 146.7941 -92.659 167.48 49.0244 -69.7461 -70.2422 171.3021 52.5316 -74.1146 49.0289 167.4502 167.4649 -69.3916 49.0297 -62.0901 175.5605 49.7887 179.5606 57.2112 -68.5607 60.5065 -61.8429 172.3852 -175.2404 62.226 -52.7745 -56.4724 -179.006 65.9935 62.341 -60.1926 -175.1931 -178.7023 59.3915 -56.5908 -56.9591 -178.8654 65.1523 68.6059 -53.3004 -169.2827 56.4047 -65.7654 178.2098 178.5104 56.3403 -59.6845 -65.3814 172.4485 56.4237 55.51 -66.2349 177.6334 176.7844 55.0394 -61.0922 -66.7711 171.484 55.3524 -55.5918 66.1709 -177.5957 66.6487 -171.5887 -55.3553 -177.3215 -55.5588 60.6746 -179.8399 55.1901 -61.4837 -60.9728 174.0572 57.3833 55.6742 -69.2958 174.0304 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 174 174 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5253 NPrTT= 25936 LenC2= 4951 LenP2D= 16985. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 1.53D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00218 0.00242 0.00369 0.00480 0.00507 0.00576 0.00692 0.01146 0.01861 0.01879 0.01941 0.02410 0.03740 0.03902 0.04034 0.04175 0.04185 0.04614 0.04656 0.04805 0.04845 0.05276 0.05429 0.05485 0.05561 0.05665 0.06064 0.06487 0.07535 0.08048 0.08087 0.08096 0.08183 0.08665 0.08872 0.08941 0.09890 0.11711 0.12020 0.12466 0.12556 0.13344 0.14977 0.15741 0.16104 0.16262 0.17492 0.17875 0.20785 0.21703 0.22484 0.23153 0.26985 0.27364 0.27836 0.28194 0.28414 0.28810 0.29285 0.30073 0.31946 0.32168 0.32173 0.32319 0.32530 0.32617 0.32771 0.32841 0.32912 0.32951 0.32974 0.33010 0.33024 0.33162 0.33439 0.33852 0.39219 0.42681 0.45168 0.47280 0.53017 RFO step: Lambda=-2.07838273D-07. 1 2 3 0.00178928 0.00000257 0.00000000 0.00000258 0.00000197 0.00000197 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 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 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 2.80740 1.87554 2.78957 2.78754 1.95012 2.78734 1.93620 1.93386 2.92380 2.93114 2.13114 2.90824 2.08828 2.92163 2.09070 2.09407 2.92667 2.08988 2.10146 2.92376 2.09760 2.09151 2.09600 2.09152 2.91271 2.08709 2.12404 2.11700 2.08753 1.88363 2.02924 1.90492 1.94736 1.99336 2.00310 1.95874 1.89066 1.95789 1.94894 1.91630 1.87025 1.87784 1.93042 1.94570 1.79880 1.95766 1.89264 1.93167 1.94908 1.91599 1.88248 1.92343 1.92621 1.86432 1.94193 1.90338 1.90286 1.93757 1.90508 1.87139 1.93927 1.91114 1.91837 1.90603 1.92439 1.86301 1.93743 1.90543 1.91836 1.90588 1.93041 1.86472 1.92595 1.92234 1.96429 1.88767 1.90107 1.85992 1.92720 1.98867 1.89803 1.89361 1.89156 1.86158 -1.24794 0.94294 3.01535 2.87855 -1.28663 0.82302 0.65749 2.77548 -1.39805 -3.10426 1.09603 -0.97665 -0.90436 -2.98726 1.22324 -1.12672 1.00939 3.08312 2.85914 -1.28792 0.78580 -0.98328 3.11578 0.97722 -3.12674 0.97233 -1.16623 1.12189 -1.06223 3.08240 -3.07802 1.06648 -0.95867 -0.97480 -3.11349 1.14455 1.05498 -1.08371 -3.10886 3.13467 0.99161 -1.04648 -0.97282 -3.11588 1.12922 1.14345 -0.99961 -3.03769 0.98241 -1.12457 3.11733 3.11684 1.00986 -1.03143 -1.11142 3.06479 1.02350 0.95605 -1.14583 3.09734 3.07932 0.97744 -1.06257 -1.14468 3.03663 0.99661 -0.96189 1.13972 -3.09620 1.14809 -3.03348 -0.98621 -3.09331 -0.99170 1.05557 3.08388 0.89293 -1.12203 -1.09550 2.99673 0.98178 0.91936 -1.27159 2.99664 -0.00016 0.00006 0.00006 -0.00007 0.00001 -0.00009 -0.00008 -0.00009 0.00002 0.00002 0.00004 0.00005 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00000 -0.00002 0.00002 -0.00001 -0.00003 0.00004 -0.00003 0.00000 -0.00003 0.00005 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00003 0.00000 0.00000 0.00002 0.00002 0.00000 0.00001 -0.00002 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00003 0.00000 0.00002 0.00001 0.00003 0.00002 0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00002 -0.00002 -0.00001 -0.00002 0.00003 0.00002 0.00003 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00015 -0.00017 0.00006 0.00007 -0.00002 0.00003 0.00009 0.00010 0.00002 -0.00006 -0.00019 0.00000 -0.00003 0.00003 0.00006 -0.00001 -0.00001 0.00005 -0.00002 -0.00001 0.00003 0.00006 0.00001 0.00004 0.00004 0.00004 -0.00006 0.00003 0.00000 0.00029 0.00000 0.00020 -0.00021 -0.00006 0.00007 0.00005 0.00004 -0.00009 -0.00015 0.00028 -0.00003 -0.00004 -0.00003 0.00028 -0.00002 -0.00001 -0.00012 -0.00009 0.00001 -0.00013 0.00006 0.00003 0.00010 -0.00009 0.00010 -0.00008 0.00003 -0.00001 0.00011 -0.00015 0.00010 -0.00002 0.00003 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0.00003 -0.00002 -0.00008 -0.00002 -0.00006 0.00001 0.00008 0.00000 -0.00001 -0.00005 0.00001 -0.00001 -0.00001 -0.00010 -0.00002 -0.00003 -0.00001 -0.00006 -0.00021 -0.00062 -0.00060 0.00040 -0.00009 0.00007 -0.00017 0.00027 -0.00001 -0.00013 -0.00007 0.00009 0.00018 0.00011 0.00019 -0.00024 0.00003 -0.00023 0.00005 0.00001 -0.00014 -0.00004 0.00000 0.00013 -0.00012 0.00019 -0.00008 -0.00004 0.00000 0.00005 -0.00001 0.00002 0.00004 -0.00004 -0.00007 0.00007 0.00011 -0.00008 -0.00004 -0.00010 0.00006 0.00003 -0.00010 0.00000 -0.00011 -0.00004 0.00012 0.00015 0.00018 -0.00016 -0.00007 0.00009 -0.00005 -0.00001 -0.00115 -0.00125 -0.00136 0.00010 -0.00001 0.00029 0.00165 0.00155 0.00185 0.00232 0.00243 0.00232 0.00072 0.00084 0.00072 -0.00357 -0.00342 -0.00358 -0.00398 -0.00384 -0.00400 0.00080 0.00070 0.00113 0.00065 0.00056 0.00099 0.00066 0.00056 0.00099 -0.00015 -0.00013 -0.00021 -0.00027 -0.00025 -0.00034 -0.00038 -0.00036 -0.00044 -0.00062 -0.00062 -0.00074 -0.00048 -0.00049 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0.00026 0.00025 -0.00022 -0.00005 0.00008 -0.00005 -0.00001 -0.00158 -0.00152 -0.00162 -0.00039 -0.00017 -0.00009 0.00127 0.00148 0.00157 0.00343 0.00361 0.00337 0.00194 0.00212 0.00188 -0.00414 -0.00400 -0.00420 -0.00469 -0.00455 -0.00474 0.00089 0.00047 0.00111 0.00066 0.00024 0.00088 0.00057 0.00015 0.00079 0.00002 0.00007 0.00013 0.00008 0.00013 0.00019 0.00007 0.00012 0.00018 -0.00050 -0.00049 -0.00041 -0.00021 -0.00020 -0.00012 -0.00073 -0.00073 -0.00064 -0.00054 -0.00054 -0.00045 -0.00066 -0.00065 -0.00057 -0.00056 -0.00055 -0.00047 0.00001 0.00008 0.00025 0.00010 0.00016 0.00033 0.00002 0.00008 0.00025 0.00041 0.00031 0.00017 0.00043 0.00033 0.00019 0.00027 0.00017 0.00004 0.00017 0.00022 0.00022 0.00007 0.00012 0.00012 0.00041 0.00047 0.00047 2.80665 1.87548 2.78980 2.78757 1.95012 2.78712 1.93609 1.93373 2.92383 2.93110 2.13113 2.90839 2.08828 2.92164 2.09068 2.09404 2.92661 2.08994 2.10151 2.92374 2.09762 2.09152 2.09602 2.09155 2.91274 2.08703 2.12396 2.11700 2.08752 1.88386 2.02903 1.90451 1.94655 1.99371 2.00310 1.95887 1.89053 1.95808 1.94878 1.91645 1.87015 1.87789 1.93057 1.94608 1.79897 1.95740 1.89254 1.93135 1.94914 1.91588 1.88241 1.92341 1.92631 1.86436 1.94190 1.90349 1.90281 1.93752 1.90519 1.87129 1.93936 1.91114 1.91843 1.90598 1.92438 1.86291 1.93761 1.90529 1.91841 1.90581 1.93048 1.86461 1.92578 1.92238 1.96410 1.88759 1.90122 1.86018 1.92745 1.98845 1.89798 1.89369 1.89151 1.86156 -1.24952 0.94142 3.01373 2.87817 -1.28680 0.82293 0.65875 2.77697 -1.39648 -3.10083 1.09963 -0.97328 -0.90242 -2.98514 1.22513 -1.13087 1.00539 3.07892 2.85446 -1.29247 0.78106 -0.98238 3.11626 0.97834 -3.12608 0.97256 -1.16536 1.12247 -1.06208 3.08319 -3.07800 1.06656 -0.95854 -0.97473 -3.11336 1.14474 1.05504 -1.08359 -3.10868 3.13417 0.99112 -1.04688 -0.97302 -3.11608 1.12911 1.14272 -1.00033 -3.03833 0.98186 -1.12510 3.11687 3.11617 1.00921 -1.03200 -1.11198 3.06424 1.02303 0.95606 -1.14576 3.09759 3.07942 0.97760 -1.06224 -1.14467 3.03670 0.99686 -0.96149 1.14002 -3.09602 1.14852 -3.03316 -0.98602 -3.09304 -0.99154 1.05560 3.08404 0.89315 -1.12181 -1.09544 2.99686 0.98190 0.91977 -1.27112 2.99710 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000162 0.000023 0.008145 0.001789 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.702532e-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 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 5 25 4 10 22 11 28 29 5 6 12 7 13 8 14 15 9 16 17 9 18 19 20 21 11 23 24 26 27 1.4856 0.9925 1.4762 1.4751 1.032 1.475 1.0246 1.0234 1.5472 1.5511 1.1277 1.539 1.1051 1.5461 1.1063 1.1081 1.5487 1.1059 1.112 1.5472 1.11 1.1068 1.1092 1.1068 1.5413 1.1044 1.124 1.1203 1.1047 -DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-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 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 5 4 4 10 11 11 28 2 2 2 5 5 6 1 1 1 4 4 7 4 4 4 8 8 14 5 5 5 9 9 16 6 6 6 9 9 18 7 7 7 8 8 20 2 2 2 11 11 23 3 3 3 10 10 26 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 25 10 22 22 28 29 29 5 6 12 6 12 12 4 7 13 7 13 13 8 14 15 14 15 15 9 16 17 16 17 17 9 18 19 18 19 19 8 20 21 20 21 21 11 23 24 23 24 24 10 26 27 26 27 27 107.9241 116.2672 109.144 111.5758 114.211 114.7694 112.2277 108.3266 112.179 111.6661 109.7956 107.1576 107.5924 110.6051 111.4802 103.0638 112.1654 108.4402 110.6768 111.6742 109.7784 107.8583 110.2042 110.3636 106.8174 111.2642 109.0555 109.0259 111.0147 109.1532 107.223 111.1119 109.5005 109.9143 109.2076 110.2597 106.7424 111.0065 109.173 109.9137 109.1988 110.6046 106.8403 110.3486 110.142 112.5455 108.1553 108.9235 106.5654 110.4204 113.9426 108.7493 108.4957 108.3782 106.6605 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 25 25 25 10 10 10 22 22 22 4 4 4 22 22 22 28 28 28 29 29 29 2 2 2 6 6 6 12 12 12 2 2 2 5 5 5 12 12 12 1 1 1 4 4 4 13 13 13 4 4 4 14 14 14 15 15 15 5 5 5 16 16 16 17 17 17 6 6 6 18 18 18 19 19 19 2 2 2 23 23 23 24 24 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 5 5 5 4 4 4 4 4 4 10 10 10 10 10 10 11 11 11 11 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 4 7 13 5 6 12 5 6 12 11 23 24 11 23 24 10 26 27 10 26 27 1 7 13 1 7 13 1 7 13 8 14 15 8 14 15 8 14 15 9 16 17 9 16 17 9 16 17 9 18 19 9 18 19 9 18 19 8 20 21 8 20 21 8 20 21 7 20 21 7 20 21 7 20 21 3 26 27 3 26 27 3 26 -71.5015 54.0266 172.7671 164.9289 -73.7187 47.1556 37.6712 159.0235 -80.1021 -177.8609 62.7977 -55.9581 -51.8162 -171.1575 70.0866 -64.5565 57.8341 176.6497 163.8169 -73.7925 45.0232 -56.3377 178.5212 55.9908 -179.1487 55.7102 -66.8201 64.2797 -60.8613 176.6083 -176.3573 61.105 -54.9276 -55.8521 -178.3898 65.5776 60.4457 -62.092 -178.1245 179.6033 56.815 -59.9587 -55.7383 -178.5265 64.6998 65.515 -57.2733 -174.047 56.2877 -64.433 178.6096 178.5815 57.8608 -59.0966 -63.6797 175.5996 58.6422 54.7774 -65.6512 177.4646 176.432 56.0034 -60.8808 -65.5856 173.9858 57.1016 -55.1123 65.301 -177.3991 65.7809 -173.8058 -56.5058 -177.2338 -56.8205 60.4794 176.693 51.161 -64.2876 -62.7678 171.7001 56.2516 52.6752 -72.8569 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 140.09839999999997 AuxInfo=1/0/N:8,9,6,7,11,10,4,5,3,2,1/rA:29ONNCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;s2;s1s4;s4;s5;s6;s7s8;s2;s3s10;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s2;s10;s10;s1;s11;s11;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.895937 0.000000 6.228475 3.762425 0.000000 2.440802 1.497372 4.936292 0.000000 1.437547 2.484887 6.180621 1.553502 0.000000 3.789980 2.466167 5.473992 1.543361 2.526383 0.000000 2.440352 3.854499 7.455208 2.553057 1.534104 2.968612 0.000000 4.270123 3.834724 6.877052 2.536757 2.947719 1.532422 2.533271 0.000000 3.789133 4.317452 7.806963 2.977289 2.519820 2.535338 1.532886 1.535170 0.000000 3.981169 1.493562 2.460021 2.488262 3.770940 3.263599 4.997162 4.621238 5.412301 0.000000 5.039963 2.455722 1.491852 3.808131 4.922952 4.414787 6.287012 5.892228 6.660879 1.543591 0.000000 2.693325 2.181809 4.970945 1.119477 2.187218 2.183426 2.804721 2.796789 3.360615 2.590445 4.101657 0.000000 1.992623 2.680696 6.414490 2.218636 1.114738 2.864158 2.206221 3.429232 2.867744 4.145960 5.024352 3.125150 0.000000 4.610009 2.726656 4.933052 2.181703 3.492353 1.106087 3.977053 2.181518 3.497601 3.015347 4.095656 2.514955 3.866175 0.000000 4.116495 2.646012 5.692052 2.179349 2.807688 1.108374 3.396066 2.184731 2.838452 3.651461 4.492650 3.099795 2.694707 1.759389 0.000000 2.692138 4.648906 8.323218 3.508731 2.170190 3.968587 1.107105 3.496644 2.182800 5.886800 7.091763 3.812426 2.497536 5.020192 4.215524 0.000000 2.685430 4.226231 7.555196 2.847502 2.182038 3.408497 1.105949 2.839390 2.177287 5.121580 6.538420 2.643855 3.114928 4.244348 4.097478 1.764153 0.000000 4.501919 4.206688 6.947346 2.830798 3.390380 2.175849 2.835526 1.106833 2.176701 4.730791 6.134837 2.633142 4.126877 2.498820 3.097382 3.847777 2.694963 0.000000 5.319488 4.630556 7.435661 3.494949 3.946114 2.171261 3.490166 1.106693 2.175344 5.346670 6.498300 3.808065 4.249409 2.514676 2.496794 4.333817 3.845064 1.766025 0.000000 4.131491 4.514911 8.082110 3.415177 2.814661 2.832718 2.174175 2.175788 1.107833 5.758360 6.829159 4.070418 2.713799 3.837311 2.687161 2.488812 3.089398 3.089394 2.482365 0.000000 4.603629 5.375191 8.790450 3.975818 3.480685 3.493165 2.173491 2.178139 1.106225 6.397133 7.700500 4.172119 3.872694 4.336395 3.847035 2.527225 2.484402 2.486206 2.518672 1.767761 0.000000 2.405855 1.030534 4.081189 2.082695 2.469629 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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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13227 0.85953 0.93987 0.90374 1.33140 1.10930 1.02794 0.52774 0.38118 0.22200 1.15945 0.83085 0.83511 0.83285 0.88772 0.99811 1.13274 0.10036 0.17248 0.40795 1.15943 0.83102 0.84607 0.78940 0.92893 1.15082 0.97116 0.18868 0.47107 0.21538 1.17441 0.81407 0.73303 0.54199 0.81077 0.87969 0.88755 -0.02172 0.07578 0.12382 1.17445 0.81404 0.74251 0.54976 0.89188 0.74834 0.90624 0.08494 0.05394 0.22402 1.17429 0.81418 0.72552 0.60962 0.87923 0.87621 0.90784 0.11114 0.13338 0.19871 1.17428 0.81419 0.72512 0.61551 0.88079 0.89288 0.89854 0.14076 0.12741 0.17916 1.17427 0.81426 0.72228 0.62120 0.86266 0.89518 0.90805 0.06336 0.14945 0.19011 1.17428 0.81427 0.72316 0.61796 0.89917 0.85785 0.90763 0.13955 0.06439 0.19191 1.17437 0.81420 0.73518 0.61737 0.81852 0.92943 0.86919 0.03215 0.22638 0.14125 1.17438 0.81425 0.73300 0.62613 0.80831 0.92203 0.87998 0.07641 0.23178 0.16090 0.51470 0.29533 0.51346 0.23503 0.51582 0.27912 0.51045 0.27033 0.51295 0.26618 0.51449 0.29767 0.51478 0.29391 0.51511 0.28129 0.51349 0.28505 0.51550 0.28367 0.50362 0.22975 0.51226 0.25984 0.51715 0.30020 0.49587 0.17927 0.51694 0.30005 0.51087 0.25887 0.51257 0.23478 0.51217 0.21844 -0.2721 0.3606 1.2770 1.3546 -60.7569 -74.7569 -66.5356 8.2165 -2.4017 4.1407 6.5929 -7.4071 0.8142 8.2165 -2.4017 4.1407 42.2401 -3.6266 -4.8749 -1.5335 33.4877 -13.4451 -7.5805 12.3659 -0.1816 6.3073 -2293.4110 -674.2838 -179.2018 75.6205 -80.1626 -24.8190 -8.7460 -28.4579 -11.1115 -585.5724 -466.2359 -119.5313 37.4613 -20.7537 -17.4453 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 0 140.09839999999997 AuxInfo=1/0/N:8,9,6,7,11,10,4,5,3,2,1/rA:29ONNCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;s2;s1s4;s4;s5;s6;s7s8;s2;s3s10;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s2;s10;s10;s1;s11;s11;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.856443 0.000000 6.241921 3.773612 0.000000 2.493740 1.476178 4.979336 0.000000 1.485613 2.451380 6.191190 1.547210 0.000000 3.854591 2.512710 5.533307 1.551093 2.534808 0.000000 2.499978 3.834903 7.502118 2.561054 1.538974 2.976021 0.000000 4.356745 3.877084 6.967607 2.562723 2.972736 1.546060 2.551526 0.000000 3.870240 4.346170 7.877611 3.002267 2.548688 2.550936 1.548729 1.547188 0.000000 4.123086 1.475104 2.477460 2.506469 3.807850 3.180594 5.048769 4.592423 5.414975 0.000000 4.946728 2.476468 1.474998 3.842267 4.896983 4.546157 6.296130 6.028572 6.748949 1.541342 0.000000 2.750879 2.163370 5.090089 1.127749 2.166829 2.176029 2.784062 2.786103 3.350187 2.727924 4.164268 0.000000 2.042154 2.644478 6.369432 2.167186 1.105070 2.809071 2.188749 3.395650 2.849460 4.100843 4.977466 3.079917 0.000000 4.671475 2.782267 5.017648 2.188895 3.497562 1.106350 3.984985 2.189931 3.512106 2.899507 4.279844 2.515557 3.811599 0.000000 4.144624 2.705121 5.721084 2.165190 2.791743 1.108134 3.375426 2.193308 2.833315 3.513395 4.629970 3.084707 2.610800 1.778027 0.000000 2.719415 4.616513 8.343671 3.508496 2.168602 3.975010 1.105919 3.518255 2.202281 5.934403 7.063993 3.788076 2.497643 5.026907 4.191936 0.000000 2.746202 4.173682 7.606177 2.836753 2.172763 3.393034 1.112042 2.833281 2.182962 5.195920 6.522584 2.595001 3.096467 4.226386 4.063578 1.785491 0.000000 4.565586 4.216117 7.057995 2.840445 3.388273 2.183606 2.834515 1.110000 2.180801 4.735846 6.255356 2.600547 4.077501 2.510167 3.105126 3.851070 2.663745 0.000000 5.407403 4.689262 7.524610 3.519821 3.976470 2.186538 3.513630 1.106781 2.191958 5.276272 6.668181 3.797507 4.222028 2.522844 2.523264 4.365210 3.844157 1.779008 0.000000 4.190963 4.538118 8.106352 3.418230 2.832321 2.830167 2.181077 2.180060 1.109154 5.702274 6.898858 4.048251 2.685768 3.835149 2.661894 2.507597 3.094931 3.092615 2.500545 0.000000 4.680467 5.401059 8.877846 4.004016 3.505884 3.515196 2.188883 2.196364 1.106787 6.415740 7.794772 4.163266 3.858269 4.359732 3.850454 2.548753 2.499115 2.504406 2.544289 1.779461 0.000000 2.320092 1.031961 4.013873 2.059902 2.477080 3.374766 3.969476 4.589683 4.791660 2.088164 2.647550 2.583566 2.656391 3.769586 3.533678 4.576236 4.277883 4.884711 5.491425 4.978997 5.821386 0.000000 4.874592 2.125494 2.728557 2.804671 4.254460 2.900473 5.329804 4.320857 5.380150 1.104442 2.157867 3.073075 4.488304 2.293930 3.193623 6.292380 5.516849 4.504658 4.803760 5.628322 6.350299 2.992881 0.000000 4.249570 2.170418 2.667913 2.800309 4.111718 3.625216 5.199782 4.820500 5.683140 1.123996 2.182383 2.546823 4.654439 3.282400 4.223789 6.121514 5.104629 4.703053 5.577653 6.162120 6.588355 2.558062 1.786343 0.000000 0.992492 3.291980 6.429581 2.752479 2.024756 4.149044 2.626401 4.480370 4.073655 4.341918 5.271207 2.589377 2.869227 4.872844 4.660869 2.920754 2.447973 4.445592 5.578643 4.619514 4.746925 2.809561 5.109135 4.208562 0.000000 4.547534 2.646708 2.184440 4.048848 4.823718 5.048648 6.291447 6.469584 6.977984 2.174003 1.120270 4.342682 4.902649 4.981737 5.138453 6.938232 6.500724 6.682964 7.227900 7.133740 8.022164 2.362773 3.075401 2.589694 4.873904 0.000000 5.298520 2.743373 2.107934 4.139202 5.094167 4.612796 6.519279 6.152909 6.832455 2.160952 1.104675 4.703989 4.941119 4.389219 4.434540 7.237065 6.914581 6.556490 6.681963 6.808041 7.914632 3.003470 2.442884 3.084896 5.790797 1.784633 0.000000 6.329847 4.114073 1.024594 5.183313 6.404720 5.864782 7.646100 7.197456 8.118466 2.778354 2.113043 5.074378 6.738513 5.335670 6.221127 8.504186 7.603666 7.134721 7.820312 8.472457 9.066348 4.268316 3.151269 2.533086 6.363202 2.534648 2.997130 0.000000 7.010390 4.570990 1.023353 5.865001 7.005229 6.386422 8.371888 7.860989 8.742492 3.389557 2.118416 6.056824 7.078678 5.880874 6.457326 9.171261 8.534634 8.013717 8.378290 8.893363 9.768038 4.735916 3.592309 3.675475 7.261540 2.634880 2.384507 1.700097 0.000000 2.0380696 0.4981770 0.4187748 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= 144 144 144 144 144 MxSgAt= 29 MxSgA2= 29. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F 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= 5253 NPrTT= 25936 LenC2= 4947 LenP2D= 16947. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 1.56D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 144 144 144 144 144 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -499.406709409481 -499.476874080143 -0.070164670662 -499.681297650442 -0.204423570298 -499.681826885181 -0.000529234739 -499.685032615162 -0.003205729981 -499.685074379716 -0.000041764554 -499.685082308793 -0.000007929077 -499.685062985639 0.000019323154 -499.685063094274 -0.000000108635 -499.685063155340 -0.000000061066 -499.685063174822 -0.000000019482 -499.685063176106 -0.000000001284 -499.685063176162 -0.000000000057 -499.685063176169 -0.000000000007 -499.685063176 14 4.973380813607e+02 -2.490815507774e+03 8.306402246732e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255042. IVT= 84308 IEndB= 84308 NGot= 939524096 MDV= 881857243 LenX= 881857243 LenY= 881835486 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.07036189e-01 1.41888240e-01 5.02417459e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.008821533 0.030676021 -0.006716962 -0.002685482 -0.002684549 0.015617493 -0.005096023 0.001417964 -0.009039777 0.003180423 -0.000018509 -0.023612981 0.000297799 -0.008872403 0.003622847 0.001869767 -0.005279748 0.001996538 -0.005241963 0.002841495 -0.007757468 -0.002301806 -0.009892992 -0.001285358 -0.008901860 -0.004411646 0.000436741 -0.001652560 -0.003055116 -0.018406227 0.001036661 -0.012639191 0.005961496 -0.001277826 0.002128553 0.000465432 0.000029438 -0.008735786 0.004508605 0.000821343 -0.000355426 0.001269640 -0.000748772 0.003668279 0.001262236 0.001177360 0.000871079 -0.000938897 0.003239103 -0.001489509 0.003415283 -0.000130059 0.001226337 0.002318503 -0.000400211 -0.000706765 -0.000227495 0.001426464 0.000525696 -0.000844738 -0.001078330 -0.000436357 0.000217138 -0.000619161 0.002557146 0.000746769 0.001477797 0.005321984 -0.003057046 0.000521842 0.003414069 0.003987073 -0.001714588 -0.003022444 0.013667431 -0.001825340 0.004106849 -0.000122680 -0.001121131 0.002201354 0.006329461 -0.000430162 0.006480846 0.013588973 0.011325746 -0.005837231 -0.007402029 0.030676021 0.006711197 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -499.692943981868 -499.692964170564 -0.000020188696 -499.692963473026 0.000000697538 -499.692837336191 0.000126136834 -499.692837499691 -0.000000163500 -499.692837503775 -0.000000004084 -499.692837528327 -0.000000024552 -499.692837528611 -0.000000000284 -499.692837528662 -0.000000000051 -499.692837528662 0.000000000000 -499.692837529 10 4.971128296772e+02 -2.484530222048e+03 8.276142414495e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255042. IVT= 84308 IEndB= 84308 NGot= 939524096 MDV= 881857243 LenX= 881857243 LenY= 881835486 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 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 -18.757284 -13.966166 -13.963907 -9.941907 -9.919591 -9.911940 -9.904383 -9.894811 -9.893807 -9.890687 -9.884886 -0.923157 -0.814794 -0.786734 -0.739809 -0.666421 -0.661446 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1.206484 1.211259 1.244492 1.269013 1.323695 1.400393 1.422917 1.456047 1.610366 1.737006 22.453052 22.544391 22.592199 22.596644 22.640124 22.661019 22.676230 22.691176 31.465488 31.563931 41.526483 29.118395 22.050355 22.048273 15.959337 15.958996 15.959756 15.958537 15.957213 15.958458 15.958366 15.957291 2.497246 1.737243 1.806634 1.406560 1.477363 1.547628 1.608918 1.414877 1.535557 1.385455 1.164532 1.227753 1.256250 1.332638 1.169388 1.065530 1.159436 1.293987 1.138177 1.378999 1.257503 1.501595 1.377266 1.213205 1.298660 1.251956 1.352314 1.203275 1.415758 1.759571 2.172139 1.602254 1.661768 1.454155 1.198784 1.398704 1.193551 0.990551 1.121774 1.159853 1.190055 1.182369 1.353298 1.295681 0.937584 1.590530 1.306112 1.476688 1.473328 1.310828 1.277306 1.602930 1.335945 1.341595 1.276490 1.613134 1.465614 1.466250 1.666951 1.485220 1.357709 1.296332 1.580377 1.208217 1.450004 1.570467 1.604579 1.487171 1.569015 1.947939 1.803448 1.626694 1.349173 2.114303 1.929190 2.105403 2.307683 2.473905 2.468840 2.405200 2.316601 2.322272 2.385325 2.197637 2.089166 2.107451 2.083899 1.967665 2.133553 1.771161 2.115976 2.418892 2.677938 2.862610 2.498643 2.840493 3.030644 2.947948 3.164205 3.005908 3.095495 2.933783 2.812216 2.857395 2.975576 2.687707 2.893553 2.710246 2.627728 2.624164 2.649674 2.718777 2.732522 2.772114 2.785330 2.796335 2.749322 2.715322 2.948786 3.035784 3.029133 2.992499 3.651783 4.899511 57.419837 57.410432 57.411114 57.412413 57.380324 57.367343 57.388798 57.386051 80.073979 80.071583 105.847443 4.971128296772D+02 PT862S Wed Jan 3 13:12:26 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O N N C C C C C C C C H H H H H H H H H H H H H H H H H H -0.434968 -0.357609 -0.551956 -0.019392 -0.190100 -0.430122 -0.448633 -0.400827 -0.390177 -0.358061 -0.427181 0.189968 0.251508 0.205066 0.219218 0.220870 0.187843 0.191306 0.203596 0.201458 0.200834 0.266630 0.227900 0.182651 0.324868 0.183009 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5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13237 0.85944 0.94579 0.92508 1.32288 1.07320 1.03340 0.52905 0.37667 0.24835 1.15933 0.83098 0.82566 0.81393 0.89190 0.96739 1.19259 0.08060 0.14039 0.44120 1.15929 0.83126 0.83002 0.76042 0.92413 1.22113 0.93561 0.18528 0.57439 0.15840 1.17439 0.81410 0.73211 0.52909 0.81470 0.87861 0.88831 -0.03191 0.06508 0.13679 1.17447 0.81400 0.74084 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-0.579934 -0.001267 -0.178296 -0.432707 -0.440229 -0.392786 -0.386031 -0.332987 -0.400970 0.166840 0.245333 0.208779 0.211877 0.221753 0.180865 0.189554 0.202768 0.199746 0.200520 0.263317 0.226260 0.159032 0.322710 0.170954 0.227398 0.260243 0.277437 0.00000 -1.31415419e-01 -3.80608605e-02 7.65879619e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3340 -0.0967 1.9467 1.9775 -60.3342 -75.1395 -66.0938 7.0632 0.3410 4.0787 6.8550 -7.9503 1.0953 7.0632 0.3410 4.0787 40.0402 -4.5363 -1.7285 -6.6806 29.5061 0.2072 -0.4479 9.1276 4.6145 -0.5922 -2321.9693 -694.4582 -158.0353 56.3712 -16.2054 -37.0161 19.3951 -9.3110 2.1188 -610.3639 -439.4443 -125.3775 13.6580 -18.1412 -26.9102 0 -499.6928375 7.587E-9 4.213E-5 5.0965255,-5.9108713,0.8143458,5.2513191,0.2534897,3.0323772 C01 [X(C8H18N2O1)] -0.1314154 -0.0380609 0.7658796 @ 0.000004646 -0.000133415 -0.000143524 0.000090198 -0.000032485 -0.000087994 -0.000012838 0.000064086 0.000043490 0.000007371 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AuxInfo=1/0/N:8,9,6,7,11,10,4,5,3,2,1/rA:29ONNCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;s2;s1s4;s4;s5;s6;s7s8;s2;s3s10;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s2;s10;s10;s1;s11;s11;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000231372 EM64L-G09RevD.01 3-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C8H18N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 140.09839999999997 0 1 AuxInfo=1/0/N:8,9,6,7,11,10,4,5,3,2,1/rA:29ONNCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;s2;s1s4;s4;s5;s6;s7s8;s2;s3s10;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s2;s10;s10;s1;s11;s11;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2344.inp" -scrdir="/scratch/" chk=000231372-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 000231372 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 0 2 2 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 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000667 0.000156 0.100617 0.032114 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.683027e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 660.1103043076 146 336 146 44 44 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.09839999999997 AuxInfo=1/0/N:8,9,6,7,11,10,4,5,3,2,1/rA:29ONNCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;s2;s1s4;s4;s5;s6;s7s8;s2;s3s10;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s2;s10;s10;s1;s11;s11;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.856444 0.000000 6.241920 3.773611 0.000000 2.493740 1.476179 4.979335 0.000000 1.485613 2.451381 6.191190 1.547210 0.000000 3.854591 2.512710 5.533307 1.551092 2.534808 0.000000 2.499979 3.834904 7.502117 2.561055 1.538975 2.976020 0.000000 4.356745 3.877084 6.967607 2.562723 2.972737 1.546059 2.551526 0.000000 3.870241 4.346171 7.877610 3.002267 2.548689 2.550936 1.548729 1.547187 0.000000 4.123087 1.475104 2.477459 2.506469 3.807850 3.180595 5.048770 4.592424 5.414975 0.000000 4.946728 2.476468 1.474998 3.842267 4.896983 4.546157 6.296130 6.028573 6.748949 1.541342 0.000000 2.750879 2.163371 5.090088 1.127750 2.166830 2.176029 2.784063 2.786103 3.350187 2.727924 4.164268 0.000000 2.042155 2.644478 6.369431 2.167186 1.105070 2.809071 2.188750 3.395650 2.849460 4.100844 4.977465 3.079917 0.000000 4.671475 2.782268 5.017648 2.188895 3.497562 1.106350 3.984985 2.189932 3.512106 2.899507 4.279845 2.515557 3.811600 0.000000 4.144624 2.705121 5.721083 2.165189 2.791743 1.108134 3.375426 2.193307 2.833315 3.513395 4.629970 3.084707 2.610799 1.778027 0.000000 2.719415 4.616513 8.343671 3.508496 2.168603 3.975010 1.105920 3.518254 2.202281 5.934404 7.063993 3.788077 2.497643 5.026907 4.191935 0.000000 2.746202 4.173682 7.606177 2.836753 2.172763 3.393033 1.112042 2.833281 2.182962 5.195921 6.522584 2.595001 3.096467 4.226385 4.063577 1.785491 0.000000 4.565586 4.216118 7.057995 2.840446 3.388274 2.183606 2.834515 1.110000 2.180801 4.735846 6.255357 2.600548 4.077502 2.510167 3.105125 3.851070 2.663745 0.000000 5.407403 4.689262 7.524610 3.519820 3.976470 2.186538 3.513629 1.106781 2.191957 5.276272 6.668181 3.797507 4.222028 2.522844 2.523263 4.365209 3.844157 1.779008 0.000000 4.190962 4.538118 8.106351 3.418230 2.832320 2.830167 2.181077 2.180060 1.109154 5.702273 6.898857 4.048251 2.685767 3.835149 2.661894 2.507597 3.094931 3.092615 2.500545 0.000000 4.680466 5.401059 8.877845 4.004016 3.505884 3.515196 2.188882 2.196364 1.106786 6.415740 7.794771 4.163266 3.858269 4.359732 3.850454 2.548753 2.499114 2.504405 2.544289 1.779461 0.000000 2.320092 1.031961 4.013873 2.059902 2.477079 3.374767 3.969476 4.589683 4.791660 2.088165 2.647550 2.583566 2.656391 3.769586 3.533678 4.576236 4.277882 4.884711 5.491425 4.978996 5.821385 0.000000 4.874592 2.125493 2.728556 2.804670 4.254460 2.900474 5.329804 4.320858 5.380150 1.104441 2.157867 3.073074 4.488305 2.293930 3.193624 6.292380 5.516848 4.504658 4.803760 5.628321 6.350299 2.992881 0.000000 4.249570 2.170417 2.667913 2.800308 4.111717 3.625216 5.199781 4.820500 5.683140 1.123995 2.182382 2.546822 4.654438 3.282401 4.223789 6.121514 5.104629 4.703054 5.577653 6.162119 6.588355 2.558061 1.786343 0.000000 0.992492 3.291981 6.429581 2.752479 2.024755 4.149044 2.626401 4.480370 4.073656 4.341919 5.271207 2.589378 2.869228 4.872844 4.660869 2.920754 2.447973 4.445592 5.578642 4.619513 4.746925 2.809561 5.109135 4.208561 0.000000 4.547534 2.646708 2.184440 4.048849 4.823718 5.048648 6.291448 6.469584 6.977984 2.174003 1.120270 4.342682 4.902650 4.981738 5.138454 6.938233 6.500724 6.682964 7.227900 7.133739 8.022165 2.362773 3.075401 2.589694 4.873903 0.000000 5.298520 2.743372 2.107934 4.139202 5.094167 4.612796 6.519279 6.152909 6.832455 2.160952 1.104675 4.703989 4.941119 4.389219 4.434540 7.237065 6.914580 6.556490 6.681963 6.808040 7.914632 3.003470 2.442884 3.084895 5.790797 1.784634 0.000000 6.329847 4.114073 1.024594 5.183313 6.404720 5.864782 7.646100 7.197457 8.118466 2.778353 2.113043 5.074378 6.738513 5.335670 6.221127 8.504187 7.603667 7.134722 7.820312 8.472456 9.066348 4.268316 3.151269 2.533086 6.363202 2.534648 2.997130 0.000000 7.010390 4.570990 1.023353 5.865001 7.005228 6.386422 8.371888 7.860989 8.742492 3.389557 2.118416 6.056824 7.078678 5.880874 6.457326 9.171261 8.534634 8.013718 8.378290 8.893362 9.768038 4.735916 3.592309 3.675475 7.261541 2.634881 2.384506 1.700098 0.000000 C8H18N2O 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 0 140.09839999999997 AuxInfo=1/0/N:8,9,6,7,11,10,4,5,3,2,1/rA:29ONNCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;s2;s1s4;s4;s5;s6;s7s8;s2;s3s10;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s2;s10;s10;s1;s11;s11;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.0380695 0.4981770 0.4187747 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= 5253 NPrTT= 25936 LenC2= 4947 LenP2D= 16947. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 1.56D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 144 144 144 144 144 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -499.423474806670 -499.490518412948 -0.067043606278 -499.688146687905 -0.197628274957 -499.688879037725 -0.000732349820 -499.692832047725 -0.003953010001 -499.692909555092 -0.000077507366 -499.692916961535 -0.000007406443 -499.692785715616 0.000131245919 -499.692785756114 -0.000000040498 -499.692785870281 -0.000000114167 -499.692785882929 -0.000000012648 -499.692785885266 -0.000000002337 -499.692785885324 -0.000000000059 -499.692785885327 -0.000000000003 -499.692785885 14 4.971130437262e+02 -2.484530460523e+03 8.276143266042e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=59255290. IVT= 84556 IEndB= 84556 NGot= 939524096 MDV= 881856995 LenX= 881856995 LenY= 881835238 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523656 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=59179152. 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 4.99D-15 1.11D-09 XBig12= 8.82D+01 1.72D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 4.99D-15 1.11D-09 XBig12= 5.77D+00 3.77D-01. 87 vectors produced by pass 2 Test12= 4.99D-15 1.11D-09 XBig12= 1.38D-02 1.10D-02. 87 vectors produced by pass 3 Test12= 4.99D-15 1.11D-09 XBig12= 2.76D-06 2.50D-04. 37 vectors produced by pass 4 Test12= 4.99D-15 1.11D-09 XBig12= 1.08D-10 2.01D-06. 3 vectors produced by pass 5 Test12= 4.99D-15 1.11D-09 XBig12= 5.62D-15 6.81D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 388 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 102.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 123.725 0.451 96.498 -0.279 0.262 87.032 159.343 -0.640 152.985 -0.732 -0.660 154.422 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1079.400S Wed Jan 3 13:17:40 2018 -18.75728 -13.96617 -13.96392 -9.94190 -9.91958 -9.91194 -9.90438 -9.89481 -9.89380 -9.89068 -9.88488 -0.92315 -0.81479 -0.78673 -0.73980 -0.66642 -0.66145 -0.61533 -0.55486 -0.53820 -0.52241 -0.50307 -0.44940 -0.44104 -0.42036 -0.40383 -0.40028 -0.38910 -0.38024 -0.37603 -0.36443 -0.34305 -0.32752 -0.31992 -0.30794 -0.30473 -0.29635 -0.28865 -0.28032 -0.27221 -0.25657 -0.21747 -0.16909 -0.15691 0.03966 0.06631 0.07949 0.09470 0.10415 0.11338 0.11725 0.12505 0.13321 0.13486 0.14347 0.14551 0.15124 0.16675 0.16995 0.17280 0.18071 0.18884 0.19327 0.19986 0.20224 0.21077 0.21685 0.22602 0.23449 0.24259 0.24611 0.25503 0.26441 0.29261 0.30305 0.30867 0.31377 0.32459 0.33331 0.35308 0.36400 0.37316 0.37595 0.39425 0.40591 0.42001 0.43035 0.45033 0.46365 0.47373 0.48475 0.49656 0.51177 0.52372 0.53082 0.55109 0.60562 0.62785 0.64636 0.69101 0.71397 0.73296 0.80223 0.80889 0.83928 0.85706 0.87698 0.89627 0.90960 0.94993 0.96177 0.96343 0.97516 0.98345 0.99797 1.02805 1.05139 1.07241 1.08078 1.09427 1.11066 1.12061 1.15179 1.15654 1.18245 1.20649 1.21125 1.24449 1.26902 1.32369 1.40040 1.42290 1.45604 1.61035 1.73699 22.45306 22.54439 22.59220 22.59665 22.64013 22.66102 22.67624 22.69118 31.46549 31.56392 41.52649 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O N N C C C C C C C C H H H H H H H H H H H H H H H H H H -0.446218 -0.344046 -0.579922 -0.000939 -0.178476 -0.432685 -0.440274 -0.393000 -0.385789 -0.332916 -0.400982 0.166745 0.245369 0.208746 0.211856 0.221758 0.180857 0.189596 0.202817 0.199682 0.200477 0.263341 0.226253 0.159024 0.322700 0.170946 0.227400 0.260243 0.277436 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O N N C C C C C C C C -0.123517 -0.080705 -0.042243 0.165807 0.066892 -0.012083 -0.037659 -0.000587 0.014371 0.052361 -0.002635 0.00000 -1.20586166e-01 -5.43827645e-03 7.68556466e-01 1.23724682e+02 4.50819755e-01 9.64976289e+01 -2.79476452e-01 2.61715585e-01 8.70317282e+01 -15.5957 0.0002 0.0006 0.0007 3.4304 11.7338 48.3971 59.8782 79.3824 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 48.1921 59.8732 79.3378 121.2226 159.7276 178.0967 216.2582 242.9179 270.1070 306.7953 331.3264 359.0646 394.7729 413.0881 438.3712 483.2934 525.3661 572.6131 596.4672 742.2318 781.9855 814.0250 837.9385 840.0691 878.3307 907.5598 947.0948 960.9032 992.4243 1034.7259 1042.1426 1058.0016 1086.0245 1100.0318 1106.7068 1113.5156 1143.1295 1160.0120 1179.4402 1190.8980 1207.9680 1238.1607 1249.8976 1261.4231 1281.7295 1290.2146 1304.0838 1325.8579 1328.4308 1337.5049 1341.6152 1342.3332 1364.6699 1373.0497 1394.5104 1460.5972 1462.4941 1466.7656 1468.8293 1473.8173 1481.4254 1493.4955 1637.9453 2775.1430 2814.1860 2852.3639 2951.6351 2967.5132 2974.5103 2984.2648 3031.8487 3034.0186 3035.1428 3038.8891 3047.6691 3052.7328 3055.0386 3406.6347 3464.8212 3536.3091 3593.3081 3.3616 1.7201 3.6255 3.2545 2.7892 2.1678 1.4404 2.6997 2.8055 1.7280 1.2299 2.0583 3.5509 3.6549 3.1879 2.7134 2.5073 2.1973 1.4058 1.3583 1.8550 1.1451 1.6907 2.0024 2.2223 1.6707 2.3466 1.5723 3.2128 2.6426 1.7042 1.3090 1.7694 1.6895 2.7673 2.5106 1.7021 2.6535 1.8827 1.3998 1.5255 1.3167 1.3000 1.2964 1.1384 1.2881 1.2687 1.3301 1.4030 1.3951 1.4696 1.4853 1.5394 1.1885 1.5048 1.1107 1.0914 1.1066 1.1836 1.0926 1.0729 1.0958 1.0953 1.0786 1.0718 1.0720 1.0665 1.0640 1.0618 1.0614 1.0916 1.0873 1.0900 1.0987 1.0990 1.0913 1.0967 1.0731 1.0449 1.0656 1.0978 0.0046 0.0036 0.0134 0.0282 0.0419 0.0405 0.0397 0.0939 0.1206 0.0958 0.0795 0.1564 0.3260 0.3675 0.3609 0.3734 0.4077 0.4245 0.2947 0.4409 0.6683 0.4471 0.6994 0.8326 1.0101 0.8108 1.2402 0.8553 1.8644 1.6670 1.0905 0.8633 1.2296 1.2045 1.9970 1.8341 1.3105 2.1037 1.5430 1.1697 1.3115 1.1893 1.1966 1.2153 1.1019 1.2634 1.2712 1.3776 1.4588 1.4705 1.5585 1.5768 1.6891 1.3202 1.7241 1.3961 1.3754 1.4026 1.5045 1.3983 1.3873 1.4401 1.7314 4.8942 5.0012 5.1386 5.4745 5.5205 5.5352 5.5694 5.9117 5.8973 5.9159 5.9780 6.0144 5.9920 6.0308 7.3375 7.3909 7.8511 8.3515 0.8922 3.9125 1.1532 1.1927 0.7646 3.5703 50.3742 13.3221 2.2423 0.9475 75.5104 37.8208 57.6814 6.9826 0.4119 2.6001 5.1899 48.4723 195.5035 78.3054 12.3390 0.5620 10.7419 16.7704 14.1130 12.0819 1.3728 1.5410 78.3139 2.2782 5.2705 9.8497 1.7830 8.0001 24.9483 9.3972 7.4597 53.8645 3.9553 6.0864 12.3118 1.8898 7.5073 16.2151 9.5654 2.0149 4.4969 0.4681 9.3212 0.0830 1.9609 11.5484 2.8326 28.1463 9.1288 11.5887 3.5512 31.6502 31.5154 8.2796 2.0917 4.7216 45.1022 85.8527 155.5159 112.0887 33.3067 36.1458 35.8546 23.0755 29.6166 40.9563 40.5456 28.8880 16.5815 58.1633 98.3590 7.4413 0.7868 4.0535 0.4016 8 7 7 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 1 0.09 -0.03 -0.04 0.00 -0.09 -0.15 -0.01 0.14 0.17 0.01 -0.06 -0.11 0.01 -0.01 -0.01 -0.07 -0.03 -0.12 0.05 0.03 0.12 -0.03 0.00 0.01 -0.05 0.05 0.14 -0.01 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