Gaussian 09 GINC-KIMIK2025 CBGUSER 000272624 EM64L-G09RevD.01 14-Mar-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 222.1772999999999 0 1 AuxInfo=1/0/N:17,18,13,15,14,16,9,11,10,12,5,6,7,4,8,3,2,1/E:(1,2)(3,4,5,6)(7,8,9,10)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,15.3,18.1/rA:33O1NCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s3s4;s3;s3;s1s2s4;s6;s7;s6;s7;s9;s10;s11;s12;s13s15;s14s16;s4;s5;s5;s9;s10;s11;s12;s2;s2;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11546.inp" -scrdir="/scratch/" chk=000272624.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 000272624 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 14 12 12 12 12 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 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 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 0 2 0 0 0 0 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 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 R34 R35 1 2 2 2 3 3 3 3 4 4 4 5 5 6 6 7 7 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 8 8 26 27 4 5 6 7 5 8 19 20 21 9 11 10 12 13 22 14 23 15 24 16 25 17 28 18 29 17 30 18 31 32 33 1.2177 1.3991 1.0101 1.0061 1.5396 1.5257 1.498 1.5001 1.5136 1.503 1.1014 1.0912 1.0897 1.4054 1.4021 1.4032 1.4019 1.3963 1.0897 1.3969 1.0892 1.3981 1.0901 1.398 1.0882 1.399 1.089 1.399 1.0891 1.3976 1.0894 1.3982 1.089 1.0883 1.0883 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A57 8 8 26 4 4 5 5 6 3 3 5 5 8 3 3 4 4 20 3 3 9 3 3 10 1 1 2 6 6 13 7 7 14 6 6 15 7 7 16 9 9 17 10 10 18 11 11 17 12 12 18 13 13 15 14 14 16 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 26 27 27 6 7 6 7 7 8 19 8 19 19 20 21 20 21 21 9 11 11 10 12 12 2 4 4 13 22 22 14 23 23 15 24 24 16 25 25 17 28 28 18 29 29 17 30 30 18 31 31 15 32 32 16 33 33 118.7111 121.6777 115.4835 119.0571 118.1034 120.9912 117.1203 112.6652 121.8614 118.2398 118.8039 118.3877 111.0921 120.3674 119.3536 118.9889 119.2384 110.3627 119.338 121.2441 119.4178 119.1211 120.983 119.8921 120.0414 124.3986 115.4054 120.1986 119.9829 119.8074 119.9298 119.8438 120.2259 120.1687 120.2217 119.6095 119.8933 120.2255 119.8812 120.2034 119.8687 119.9271 120.1824 119.8538 119.9638 120.2586 119.725 120.0164 120.2189 119.8184 119.9627 119.7509 120.1085 120.1402 119.8829 120.0388 120.0783 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 26 26 27 27 6 6 7 7 6 6 7 7 4 4 5 5 7 7 4 4 5 5 6 6 8 8 19 19 3 3 5 5 19 19 3 3 11 11 3 3 9 9 3 3 12 12 3 3 10 10 6 6 22 22 7 7 23 23 6 6 24 24 7 7 25 25 9 9 28 28 10 10 29 29 11 11 30 30 12 12 31 31 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 8 8 8 8 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 5 5 5 5 8 8 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 1 4 1 4 8 19 8 19 20 21 20 21 9 11 9 11 9 11 10 12 10 12 10 12 20 21 20 21 1 2 1 2 1 2 13 22 13 22 15 24 15 24 14 23 14 23 16 25 16 25 17 28 17 28 18 29 18 29 17 30 17 30 18 31 18 31 15 32 15 32 16 33 16 33 13 32 13 32 14 33 14 33 9.1972 -175.1254 165.3236 -18.999 -3.5487 141.0152 -146.3423 -1.7783 -0.9123 -143.3066 143.4464 1.0521 -95.7033 84.2435 -165.2133 14.7335 48.9842 -131.069 -136.8292 43.8831 -69.108 111.6043 78.1177 -101.17 -1.5393 138.4587 -141.354 -1.356 -117.7677 66.7676 -47.0984 137.437 95.4254 -80.0393 179.4916 -1.7229 -0.4561 178.3293 -179.5074 0.395 0.4393 -179.6582 -179.5175 0.2418 -0.2219 179.5375 179.5313 -0.5773 0.2491 -179.8596 0.121 179.7893 -178.6666 1.0017 0.0545 -179.9901 -179.7039 0.2515 -0.0878 179.8762 -179.9908 -0.0268 -0.1092 179.8592 179.999 -0.0326 0.2336 -179.9867 -179.4346 0.3451 0.0857 -179.9423 -179.8697 0.1023 -0.2504 179.9699 179.7856 0.006 -0.0583 179.9697 179.9733 0.0013 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 184 198 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= 9591 NPrTT= 49251 LenC2= 8881 LenP2D= 29728. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 7.82D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 184 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00203 0.00593 0.00792 0.01577 0.01584 0.01710 0.01764 0.01890 0.02031 0.02064 0.02083 0.02086 0.02091 0.02103 0.02106 0.02108 0.02110 0.02112 0.02114 0.02116 0.02118 0.02119 0.02126 0.02141 0.02406 0.02747 0.03288 0.03703 0.04099 0.05305 0.08863 0.09806 0.13146 0.15840 0.15909 0.15948 0.15996 0.15996 0.16000 0.16001 0.16001 0.16004 0.16010 0.16037 0.16143 0.17014 0.19545 0.20760 0.21953 0.22005 0.22010 0.22070 0.23468 0.23746 0.24046 0.24666 0.25134 0.25562 0.26080 0.29145 0.31526 0.32078 0.32794 0.33547 0.34251 0.34764 0.34831 0.34881 0.34905 0.34921 0.34928 0.34956 0.35006 0.35019 0.35131 0.35226 0.35737 0.41642 0.41673 0.41769 0.42063 0.44723 0.45048 0.45504 0.45684 0.45804 0.45880 0.45958 0.46093 0.46216 0.46818 0.49011 0.86298 RFO step: Lambda=-1.66428452D-07. 1 2 3 0.00239060 0.00000301 0.00000000 0.00000174 0.00000070 0.00000070 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 R34 R35 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 A57 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 2.39846 2.62133 1.92657 1.92381 2.99564 2.89946 2.87245 2.87141 2.87996 2.84816 2.07196 2.06612 2.06691 2.68867 2.68821 2.68043 2.67750 2.66763 2.06839 2.66822 2.07182 2.66752 2.06592 2.67167 2.07300 2.66970 2.07142 2.67413 2.07092 2.67091 2.07084 2.67153 2.07106 2.07084 2.07066 2.06680 2.13146 2.08306 2.10668 1.99304 2.11625 2.01236 2.01013 2.13336 1.98785 2.07141 2.04269 2.00308 2.06975 2.05178 2.01309 2.05551 2.00793 2.08594 2.13877 2.05848 2.08360 2.12911 2.06992 2.11907 2.16058 2.00348 2.11510 2.08839 2.07960 2.10775 2.07853 2.09690 2.10820 2.09936 2.07528 2.10975 2.08303 2.09039 2.09964 2.08722 2.09631 2.09754 2.09189 2.09375 2.10644 2.08151 2.09523 2.09527 2.09280 2.09512 2.07851 2.10275 2.10193 2.08611 2.09844 2.09863 0.01014 3.14121 3.08554 -0.06657 -0.06280 2.47125 -2.57622 -0.04217 0.06589 -2.48080 2.62880 0.08211 -2.15511 0.98717 2.91616 -0.22474 0.35257 -2.78834 -2.27779 0.90010 -1.14254 2.03535 1.45615 -1.64914 -0.03335 2.43021 -2.55748 -0.09392 -1.22770 1.92469 -0.01135 3.14103 2.52624 -0.60455 -3.13770 -0.01048 0.00324 3.13046 3.13860 -0.03160 -0.00231 3.11067 -3.11377 0.02579 -0.00724 3.13232 3.11395 -0.02115 0.00838 -3.12672 -0.00133 3.13534 -3.12863 0.00805 0.00265 -3.13918 -3.13688 0.00447 -0.00051 3.13853 -3.11389 0.02515 -0.00493 3.14035 3.13014 -0.00776 -0.00156 3.13792 -3.13820 0.00127 0.00095 -3.13968 -3.14040 0.00215 0.00247 -3.13701 -3.13655 0.00715 0.00017 3.14080 3.13807 -0.00449 -0.00004 0.00002 0.00000 0.00001 0.00006 0.00002 0.00003 0.00000 0.00000 -0.00003 -0.00002 -0.00002 0.00000 0.00002 -0.00004 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00003 -0.00002 0.00003 0.00001 0.00002 0.00002 -0.00005 -0.00005 0.00002 -0.00003 0.00000 0.00004 -0.00002 0.00002 0.00000 -0.00001 0.00000 -0.00006 0.00007 -0.00001 -0.00003 0.00002 0.00001 -0.00003 0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00002 -0.00002 -0.00003 0.00000 -0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00003 0.00001 0.00002 0.00002 0.00003 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 0.00003 0.00002 0.00001 -0.00001 0.00001 0.00004 -0.00003 0.00000 -0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00004 -0.00002 -0.00002 0.00013 -0.00016 -0.00006 -0.00001 0.00021 -0.00022 0.00002 0.00003 -0.00004 0.00000 -0.00009 -0.00012 0.00003 -0.00007 -0.00001 0.00004 -0.00003 0.00003 0.00000 -0.00007 -0.00003 -0.00001 -0.00002 -0.00007 -0.00001 -0.00005 -0.00003 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 0.00012 -0.00012 0.00004 -0.00003 0.00007 0.00014 -0.00017 -0.00024 -0.00012 -0.00039 0.00006 0.00047 -0.00007 0.00013 -0.00028 0.00005 0.00008 -0.00008 0.00000 0.00008 0.00006 -0.00012 0.00007 -0.00019 -0.00012 0.00031 -0.00005 -0.00001 0.00005 -0.00005 0.00009 -0.00003 -0.00004 0.00004 0.00000 -0.00005 0.00001 0.00004 -0.00001 0.00008 -0.00007 0.00002 -0.00003 0.00001 -0.00003 0.00003 0.00000 0.00001 0.00003 -0.00004 0.00005 -0.00006 0.00001 0.00000 0.00002 -0.00002 0.00060 -0.00017 0.00050 -0.00028 -0.00055 -0.00020 -0.00023 0.00012 0.00035 0.00010 0.00037 0.00012 0.00110 0.00110 0.00094 0.00094 0.00083 0.00083 -0.00008 -0.00008 0.00005 0.00005 0.00014 0.00014 0.00020 0.00003 -0.00020 -0.00037 0.00020 0.00099 -0.00023 0.00057 0.00003 0.00083 -0.00004 -0.00001 -0.00004 -0.00001 0.00001 -0.00006 0.00001 -0.00006 -0.00006 -0.00010 -0.00006 -0.00011 0.00010 0.00015 0.00010 0.00015 0.00004 0.00001 0.00000 -0.00002 -0.00004 -0.00004 0.00000 0.00001 0.00003 0.00005 0.00009 0.00011 -0.00004 -0.00005 -0.00009 -0.00009 0.00000 0.00006 0.00002 0.00009 0.00011 0.00006 0.00010 0.00005 -0.00003 -0.00009 -0.00005 -0.00012 -0.00006 -0.00002 -0.00006 -0.00001 -0.00002 0.00000 0.00002 0.00003 0.00018 -0.00005 0.00011 0.00001 0.00001 0.00001 -0.00009 -0.00008 0.00003 0.00004 -0.00006 0.00004 0.00000 -0.00003 0.00001 -0.00001 0.00001 0.00000 -0.00006 0.00000 0.00000 0.00004 0.00001 -0.00001 0.00001 -0.00003 0.00001 0.00003 0.00000 0.00000 0.00000 -0.00009 0.00015 -0.00009 -0.00008 0.00022 0.00025 -0.00005 -0.00020 -0.00056 0.00030 -0.00016 -0.00002 0.00029 0.00016 0.00000 -0.00011 -0.00005 -0.00005 -0.00024 0.00028 -0.00004 -0.00014 0.00014 0.00001 -0.00005 0.00009 -0.00005 0.00003 -0.00006 0.00002 0.00001 0.00002 -0.00003 0.00004 0.00001 -0.00006 -0.00002 0.00000 0.00002 -0.00002 0.00003 -0.00001 -0.00003 -0.00002 0.00005 -0.00001 -0.00002 0.00003 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00003 0.00001 -0.00004 0.00027 0.00015 -0.00016 -0.00029 -0.00033 -0.00015 -0.00016 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0.00013 -0.00002 0.00007 0.00000 0.00009 -0.00014 0.00001 -0.00002 0.00013 0.00000 -0.00009 0.00008 -0.00001 2.39842 2.62138 1.92657 1.92382 2.99594 2.89926 2.87250 2.87142 2.88019 2.84795 2.07189 2.06607 2.06689 2.68871 2.68807 2.68035 2.67753 2.66753 2.06839 2.66825 2.07180 2.66755 2.06586 2.67160 2.07297 2.66973 2.07141 2.67405 2.07091 2.67084 2.07083 2.67156 2.07106 2.07082 2.07064 2.06670 2.13173 2.08286 2.10664 1.99322 2.11657 2.01245 2.00977 2.13255 1.98803 2.07086 2.04273 2.00384 2.06983 2.05190 2.01270 2.05552 2.00796 2.08563 2.13904 2.05851 2.08351 2.12913 2.07000 2.11883 2.16056 2.00373 2.11509 2.08833 2.07967 2.10771 2.07863 2.09684 2.10820 2.09941 2.07522 2.10969 2.08303 2.09045 2.09961 2.08732 2.09624 2.09754 2.09184 2.09381 2.10639 2.08152 2.09527 2.09528 2.09284 2.09506 2.07855 2.10268 2.10195 2.08613 2.09847 2.09858 0.01101 3.14119 3.08588 -0.06713 -0.06367 2.47090 -2.57661 -0.04204 0.06618 -2.48095 2.62905 0.08192 -2.15164 0.99094 2.91944 -0.22117 0.35574 -2.78486 -2.27955 0.89818 -1.14415 2.03359 1.45473 -1.65072 -0.03225 2.43082 -2.55706 -0.09399 -1.22575 1.92756 -0.01017 -3.14005 2.52786 -0.60201 -3.13756 -0.01076 0.00309 3.12989 3.13856 -0.03188 -0.00206 3.11068 -3.11398 0.02562 -0.00730 3.13230 3.11413 -0.02104 0.00841 -3.12676 -0.00143 3.13520 -3.12830 0.00833 0.00271 -3.13915 -3.13688 0.00446 -0.00063 3.13830 -3.11376 0.02516 -0.00493 3.14026 3.13022 -0.00777 -0.00131 3.13802 -3.13792 0.00141 0.00093 -3.13961 -3.14041 0.00224 0.00233 -3.13700 -3.13657 0.00729 0.00017 3.14071 3.13815 -0.00450 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000071 0.000017 0.008144 0.002391 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.860008e-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 R34 R35 1 2 2 2 3 3 3 3 4 4 4 5 5 6 6 7 7 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 8 8 26 27 4 5 6 7 5 8 19 20 21 9 11 10 12 13 22 14 23 15 24 16 25 17 28 18 29 17 30 18 31 32 33 1.2692 1.3871 1.0195 1.018 1.5852 1.5343 1.52 1.5195 1.524 1.5072 1.0964 1.0933 1.0938 1.4228 1.4225 1.4184 1.4169 1.4116 1.0945 1.412 1.0964 1.4116 1.0932 1.4138 1.097 1.4127 1.0961 1.4151 1.0959 1.4134 1.0958 1.4137 1.096 1.0958 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A57 8 8 26 4 4 5 5 6 3 3 5 5 8 3 3 4 4 20 3 3 9 3 3 10 1 1 2 6 6 13 7 7 14 6 6 15 7 7 16 9 9 17 10 10 18 11 11 17 12 12 18 13 13 15 14 14 16 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 26 27 27 6 7 6 7 7 8 19 8 19 19 20 21 20 21 21 9 11 11 10 12 12 2 4 4 13 22 22 14 23 23 15 24 24 16 25 25 17 28 28 18 29 29 17 30 30 18 31 31 15 32 32 16 33 33 118.419 122.1234 119.3503 120.7036 114.1925 121.2523 115.2997 115.1721 122.2325 113.8957 118.6831 117.0376 114.7678 118.5877 117.5581 115.3415 117.7722 115.046 119.5158 122.5422 117.9419 119.3813 121.9891 118.5978 121.4139 123.7923 114.7909 121.1866 119.6561 119.1523 120.7653 119.0912 120.1434 120.7909 120.2844 118.9048 120.8799 119.3488 119.7702 120.3007 119.5889 120.1098 120.1803 119.8565 119.9632 120.6899 119.2618 120.0481 120.05 119.9084 120.0413 119.0896 120.4787 120.4316 119.5251 120.232 120.2428 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 26 26 27 27 6 6 7 7 6 6 7 7 4 4 5 5 7 7 4 4 5 5 6 6 8 8 19 19 3 3 5 5 19 19 3 3 11 11 3 3 9 9 3 3 12 12 3 3 10 10 6 6 22 22 7 7 23 23 6 6 24 24 7 7 25 25 9 9 28 28 10 10 29 29 11 11 30 30 12 12 31 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 8 8 8 8 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 5 5 5 5 8 8 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 1 4 1 4 8 19 8 19 20 21 20 21 9 11 9 11 9 11 10 12 10 12 10 12 20 21 20 21 1 2 1 2 1 2 13 22 13 22 15 24 15 24 14 23 14 23 16 25 16 25 17 28 17 28 18 29 18 29 17 30 17 30 18 31 18 31 15 32 15 32 16 33 16 33 13 32 13 32 14 33 14 0.5808 179.9783 176.7885 -3.8139 -3.5979 141.5924 -147.6063 -2.416 3.7753 -142.1394 150.6191 4.7045 -123.4786 56.5607 167.0839 -12.8768 20.2008 -159.7599 -130.5076 51.5721 -65.4629 116.6168 83.4313 -94.489 -1.9106 139.2405 -146.5326 -5.3815 -70.3422 110.2764 -0.6506 -180.032 144.7431 -34.6383 -179.7771 -0.6004 0.1854 179.3621 179.8287 -1.8103 -0.1326 178.2284 -178.4057 1.4777 -0.4146 179.4688 178.416 -1.2116 0.48 -179.1476 -0.0763 179.642 -179.2571 0.4612 0.1519 -179.8617 -179.7302 0.2561 -0.0292 179.8245 -178.4125 1.4412 -0.2823 179.929 179.3438 -0.4449 -0.0891 179.7898 -179.8059 0.073 0.0545 -179.8904 -179.9319 0.1233 0.1415 -179.7375 -179.7111 0.4099 0.0098 179.9546 179.7982 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 222.1772999999999 AuxInfo=1/0/N:17,18,13,15,14,16,9,11,10,12,5,6,7,4,8,3,2,1/E:(1,2)(3,4,5,6)(7,8,9,10)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,15.3,18.1/rA:33O1NCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s3s4;s3;s3;s1s2s4;s6;s7;s6;s7;s9;s10;s11;s12;s13s15;s14s16;s4;s5;s5;s9;s10;s11;s12;s2;s2;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.268491 0.000000 3.600756 3.241295 0.000000 2.410363 2.453742 1.539570 0.000000 3.079280 3.721356 1.525679 1.513571 0.000000 3.954366 3.231749 1.497993 2.618105 2.631591 0.000000 4.944372 4.325989 1.500099 2.606995 2.581592 2.495221 0.000000 1.217705 1.399086 2.659384 1.503021 2.596566 3.061735 3.928332 0.000000 4.808444 3.410279 2.506404 3.500003 3.891498 1.405381 2.972267 3.778734 0.000000 6.021522 5.620285 2.503607 3.772655 3.231878 3.214726 1.403204 5.118786 3.745986 0.000000 4.099053 3.900799 2.527546 3.429710 3.029839 1.402052 3.659455 3.566394 2.424147 4.064658 0.000000 5.434289 4.435317 2.526025 3.101748 3.605664 3.439983 1.401904 4.315585 3.466132 2.427973 4.770187 0.000000 5.622280 4.182241 3.793206 4.735095 5.048717 2.428743 4.305691 4.732555 1.396286 4.885490 2.796418 4.799434 0.000000 7.282393 6.732085 3.790244 4.941134 4.526869 4.472815 2.424123 6.329556 4.730537 1.396921 5.381863 2.798854 5.802265 0.000000 5.031342 4.590827 3.808077 4.684610 4.421373 2.427092 4.805689 4.566122 2.795028 5.134117 1.398134 5.810534 2.418943 6.344074 0.000000 6.806945 5.783450 3.805552 4.451999 4.800513 4.637612 2.423492 5.702186 4.513567 2.797973 5.932021 1.398010 5.731028 2.421037 6.902236 0.000000 5.720632 4.714448 4.304841 5.225063 5.265982 2.807011 5.070633 5.069831 2.423297 5.484601 2.424355 5.826810 1.399037 6.531343 1.397635 6.821296 0.000000 7.622678 6.803408 4.300356 5.218444 5.178030 5.061299 2.800420 6.576550 5.057053 2.423601 6.190686 2.424235 6.179352 1.399047 7.135719 1.398177 7.135482 0.000000 2.992467 2.907205 2.277698 1.101368 2.255883 3.522157 2.789978 2.159519 4.194173 4.009573 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3.435374 7.043362 4.254355 2.089076 3.749158 4.351543 4.521358 0.000000 5.031454 3.792399 2.779557 2.927303 3.873907 3.579550 2.175888 3.856149 3.595062 3.432461 4.870365 1.096986 4.868442 3.915996 5.870346 2.177679 5.881751 3.441518 2.503064 4.824627 4.174769 2.986998 4.335811 5.305646 0.000000 2.540752 1.019497 4.516444 3.376607 4.669934 4.682342 5.564301 2.075965 5.426218 6.904289 4.719909 5.552273 6.102618 7.996882 5.481566 6.862482 6.135141 7.983973 3.645298 4.773347 5.506874 5.803485 7.221719 4.539617 4.718319 0.000000 3.238772 1.018036 3.707251 2.610997 4.126894 4.231302 4.356835 2.112440 4.811048 5.754461 4.792116 4.045192 5.767831 6.667478 5.749219 5.261502 6.191802 6.465242 2.456683 4.627573 4.793974 4.873214 6.284519 4.817413 3.122924 1.758751 0.000000 6.464830 6.444843 4.715507 5.904532 6.077103 3.456111 4.908236 6.137134 2.173109 5.345691 3.916871 5.214757 1.096149 6.015283 3.433421 5.901485 2.179703 6.274271 6.525127 6.276206 6.843058 2.486099 5.511950 5.009676 5.281984 6.881078 6.444058 0.000000 7.992589 8.023584 4.712165 5.862768 5.244475 5.393727 3.450290 7.295756 5.314434 2.176057 6.529338 3.914922 6.370723 1.095882 7.412574 3.438206 7.353038 2.180019 5.784314 6.025175 4.786125 4.703091 2.508085 6.940039 5.011863 9.004568 7.723248 6.628223 0.000000 4.336533 5.753567 4.748099 5.367384 5.130622 3.449902 5.980556 4.942576 3.907968 6.500515 2.169261 6.910363 3.432616 7.775158 1.095842 8.124172 2.179365 8.510699 6.428817 4.532293 6.107132 5.002418 6.104553 2.475780 6.860783 5.869918 6.410304 4.344651 8.343028 0.000000 7.465864 6.235779 4.744968 5.178760 5.757266 5.539493 3.451667 6.303913 5.190122 3.917564 6.946971 2.178320 6.355632 3.439023 7.853249 1.095960 7.610023 2.179684 4.579336 6.801785 5.683851 4.215547 5.013905 7.474923 2.504939 7.147309 5.459663 6.441361 4.346690 8.912864 0.000000 6.078880 6.747214 5.476628 6.447396 6.429293 3.957020 6.251661 6.253950 3.444735 6.705184 3.448247 6.899680 2.183391 7.695105 2.183469 7.868089 1.095840 8.232725 7.345267 6.191976 7.354441 4.340088 6.526526 4.337541 6.877252 6.929853 7.108494 2.518469 8.243484 2.517169 8.526603 0.000000 8.671651 8.002663 5.463538 6.311920 6.285284 6.239632 3.944663 7.685829 5.889530 3.444046 7.606018 3.443610 6.995404 2.182791 8.488872 2.181668 8.232590 1.095744 5.888467 7.273679 5.927806 4.943433 4.350802 8.125973 4.347885 8.982011 7.409331 7.042260 2.514134 9.532750 2.514272 9.119574 0.000000 0.5610109 0.3397600 0.2558419 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= 207 207 207 207 207 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 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= 9591 NPrTT= 49251 LenC2= 8835 LenP2D= 29410. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 7.88D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 206 206 206 206 206 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -747.338786798151 -747.355486240747 -0.016699442596 -747.539177928983 -0.183691688236 -746.982152750649 0.557025178334 -747.605930922892 -0.623778172243 -747.653911600865 -0.047980677972 -747.655736071078 -0.001824470214 -747.655765048162 -0.000028977084 -747.655800606819 -0.000035558657 -747.655782400463 0.000018206356 -747.655782259161 0.000000141302 -747.655782632913 -0.000000373752 -747.655782870547 -0.000000237634 -747.655782893590 -0.000000023042 -747.655782894830 -0.000000001240 -747.655782895077 -0.000000000248 -747.655782895070 0.000000000007 -747.655782895108 -0.000000000037 -747.655782895 18 7.446678294727e+02 -4.225443162289e+03 1.490053700682e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283386. IVT= 153436 IEndB= 153436 NGot= 939524096 MDV= 693937571 LenX= 693937571 LenY= 693893030 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.76400112e-01 9.96441189e-01 9.78067510e-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 7 6 6 6 6 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 0.037209694 -0.030209782 -0.051313026 -0.005763116 0.001936079 -0.004302611 -0.005496737 0.000774423 -0.000169341 -0.003046923 -0.008487013 0.003230524 -0.000212940 0.000372937 -0.012187310 -0.001899920 -0.005165664 -0.007361409 0.006374600 -0.007337196 -0.003363134 -0.019820475 0.021777252 0.050831813 -0.002560661 -0.000776974 0.004911133 0.000946475 0.003133247 -0.003309143 0.001757716 -0.000772624 -0.005749494 0.000607204 -0.001857548 0.002489243 -0.000542140 0.002293266 0.010130719 -0.004335314 0.007759455 -0.005937555 0.006800865 0.003894784 -0.007076864 -0.004448108 -0.004791566 0.009094815 0.007633983 0.007465830 0.002807152 -0.009698507 0.002249067 0.003852855 -0.001312013 0.004126305 -0.002005519 0.005393249 -0.001589680 0.002707734 -0.005705000 -0.000889148 0.003009737 -0.003520686 -0.001267648 0.002560306 0.002307719 0.001494504 -0.003756630 -0.000227311 -0.000380270 -0.002392700 0.003168014 -0.004271260 0.001818818 0.009299763 -0.006120925 -0.001252334 -0.009600912 0.007591608 0.006289460 0.000135041 0.001466022 0.004575334 -0.002719316 0.003162595 -0.002240477 0.002916555 0.001917429 -0.002738346 -0.002224072 -0.002065512 0.003863141 0.003350710 0.003506743 0.001442620 -0.004767435 0.001061265 0.001540490 0.051313026 0.010216403 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -747.667206083437 -747.668108143535 -0.000902060098 -747.668104122455 0.000004021080 -747.668111451322 -0.000007328867 -747.668020789205 0.000090662116 -747.668019370749 0.000001418456 -747.668021715041 -0.000002344291 -747.668021807739 -0.000000092698 -747.668021944970 -0.000000137231 -747.668021948101 -0.000000003131 -747.668021948376 -0.000000000275 -747.668021948450 -0.000000000074 -747.668021948463 -0.000000000014 -747.668021948 13 7.438059442274e+02 -4.188210053956e+03 1.472219902974e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283386. IVT= 153436 IEndB= 153436 NGot= 939524096 MDV= 693937571 LenX= 693937571 LenY= 693893030 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= 22155 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 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 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 V V V V V V V V V V V V V -18.730803 -14.022090 -10.005666 -9.938427 -9.922824 -9.921578 -9.913915 -9.913437 -9.912248 -9.911852 -9.911814 -9.908909 -9.905069 -9.898035 -9.897531 -9.896316 -9.895363 -9.892358 -0.942815 -0.826764 -0.811991 -0.775153 -0.762301 -0.689517 -0.680177 -0.670551 -0.663823 -0.608627 -0.576471 -0.552318 -0.544125 -0.532145 -0.518787 -0.504815 -0.486099 -0.476406 -0.454952 -0.440566 -0.422750 -0.408357 -0.405764 -0.391764 -0.384018 -0.378952 -0.374782 -0.366242 -0.359478 -0.346848 -0.330864 -0.327785 -0.321582 -0.314941 -0.308451 -0.299868 -0.289256 -0.273733 -0.267935 -0.232886 -0.229724 -0.226110 -0.215327 -0.206786 -0.200059 -0.049080 -0.045579 -0.036715 -0.026514 -0.021531 0.042976 0.077185 0.085346 0.087959 0.093271 0.102940 0.112427 0.116215 0.123704 0.126902 0.135557 0.139469 0.140514 0.144256 0.148086 0.158221 0.164747 0.171727 0.187037 0.200401 0.203329 0.210842 0.216387 0.221785 0.227419 0.231638 0.237944 0.254236 0.265904 0.266949 0.271955 0.274034 0.287204 0.296544 0.303329 0.306530 0.316864 0.330408 0.330882 0.334178 0.340795 0.356740 0.360788 0.364027 0.366614 0.370696 0.375591 0.380421 0.386074 0.389042 0.393613 0.398743 0.408982 0.411739 0.418412 0.422364 0.426861 0.434894 0.440846 0.450199 0.463813 0.471134 0.476524 0.479979 0.497213 0.504235 0.512427 0.516772 0.526974 0.540591 0.545909 0.559529 0.573977 0.589933 0.600807 0.607740 0.617326 0.630845 0.633094 0.637762 0.666190 0.690684 0.713506 0.719879 0.729175 0.739949 0.774817 0.798456 0.814921 0.840580 0.846885 0.888542 0.901694 0.908761 0.921154 0.925092 0.941543 0.955462 0.963133 0.967516 0.981249 0.995607 1.018011 1.031633 1.044983 1.074320 1.108836 1.109723 1.152266 1.160327 1.168447 1.186791 1.206007 1.242792 1.258322 1.300802 1.314808 1.327503 1.353622 1.388293 1.412328 1.497587 1.527082 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13251 0.85919 0.97183 0.86154 1.14892 1.10026 1.12950 0.30911 0.40331 0.35751 1.15914 0.83128 0.82667 0.72975 1.00293 1.12440 1.01012 0.22768 0.45458 0.25213 1.17427 0.81388 0.72708 0.57470 0.88381 0.82820 0.89744 0.02035 -0.01601 0.05503 1.17422 0.81413 0.73180 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AuxInfo=1/0/N:17,18,13,15,14,16,9,11,10,12,5,6,7,4,8,3,2,1/E:(1,2)(3,4,5,6)(7,8,9,10)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,15.3,18.1/rA:33O1NCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s3s4;s3;s3;s1s2s4;s6;s7;s6;s7;s9;s10;s11;s12;s13s15;s14s16;s4;s5;s5;s9;s10;s11;s12;s2;s2;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000272624 EM64L-G09RevD.01 14-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C16H15NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 222.1772999999999 0 1 AuxInfo=1/0/N:17,18,13,15,14,16,9,11,10,12,5,6,7,4,8,3,2,1/E:(1,2)(3,4,5,6)(7,8,9,10)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,15.3,18.1/rA:33O1NCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s3s4;s3;s3;s1s2s4;s6;s7;s6;s7;s9;s10;s11;s12;s13s15;s14s16;s4;s5;s5;s9;s10;s11;s12;s2;s2;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12364.inp" -scrdir="/scratch/" chk=000272624-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 000272624 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 14 12 12 12 12 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 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 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 0 2 0 0 0 0 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 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| 0.000228 0.000059 0.077456 0.030032 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.856359e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1224.5162093837 210 492 210 63 63 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 0 222.1772999999999 AuxInfo=1/0/N:17,18,13,15,14,16,9,11,10,12,5,6,7,4,8,3,2,1/E:(1,2)(3,4,5,6)(7,8,9,10)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,15.3,18.1/rA:33O1NCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s3s4;s3;s3;s1s2s4;s6;s7;s6;s7;s9;s10;s11;s12;s13s15;s14s16;s4;s5;s5;s9;s10;s11;s12;s2;s2;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.317403 0.000000 3.363626 3.628297 0.000000 2.451603 2.439068 1.585223 0.000000 2.958087 3.833390 1.534329 1.524010 0.000000 3.498143 4.005256 1.520035 2.698908 2.661698 0.000000 4.795129 4.596899 1.519487 2.606911 2.579858 2.565957 0.000000 1.269207 1.387150 2.707976 1.507180 2.607511 3.166413 3.949872 0.000000 4.728023 4.790211 2.542788 3.799463 3.939766 1.422784 2.906817 4.268079 0.000000 5.833200 5.943671 2.536849 3.761474 3.204846 3.349885 1.418421 5.150934 3.573408 0.000000 3.081820 4.274823 2.580783 3.327368 3.096128 1.422541 3.875275 3.291657 2.438177 4.521761 0.000000 5.426091 4.584102 2.568542 3.146384 3.663640 3.478801 1.416870 4.353339 3.467603 2.437904 4.856669 0.000000 5.446739 5.652468 3.850749 5.015497 5.121834 2.469240 4.304099 5.204147 1.411649 4.825730 2.820772 4.813128 0.000000 7.154586 7.012169 3.842730 4.944877 4.527496 4.612409 2.460583 6.369468 4.542752 1.411962 5.852375 2.819050 5.713991 0.000000 4.097791 5.220145 3.872752 4.665429 4.503135 2.464159 5.006447 4.436010 2.812178 5.562190 1.411590 5.890174 2.436198 6.799468 0.000000 6.827907 5.902964 3.866116 4.495547 4.865630 4.709662 2.462215 5.744028 4.462534 2.821620 6.117881 1.413786 5.705949 2.443935 7.073418 0.000000 5.193283 5.848720 4.380823 5.379093 5.359211 2.861188 5.190944 5.283365 2.449693 5.699696 2.454962 5.884496 1.412744 6.751031 1.413387 6.910696 0.000000 7.587944 7.000084 4.367841 5.248183 5.221524 5.178748 2.848922 6.623980 4.925985 2.450522 6.544085 2.449305 6.111428 1.415091 7.474796 1.413715 7.300330 0.000000 3.310688 2.647100 2.263449 1.096433 2.245870 3.554869 2.680107 2.204174 4.443101 3.860878 4.367712 2.809020 5.741597 4.819061 5.681042 4.025361 6.274367 4.890996 0.000000 2.581910 4.106491 2.270460 2.223594 1.093343 2.867215 3.526243 2.736108 4.266673 4.029377 2.764564 4.669949 5.238919 5.402758 4.107254 5.898907 5.184038 6.208739 3.121250 0.000000 3.900388 4.625360 2.259049 2.252184 1.093762 3.552676 2.721546 3.496383 4.701091 3.005777 4.094088 3.780826 5.948604 4.174661 5.479844 4.765859 6.283159 4.931901 2.533726 1.845056 0.000000 5.380654 5.072322 2.738576 3.999748 4.249735 2.182526 2.514595 4.699209 1.094543 3.163301 3.434579 2.748969 2.167054 3.868802 3.906597 3.540094 3.434554 4.033953 4.393332 4.807369 4.838723 0.000000 5.779357 6.307348 2.721838 4.009722 3.058352 3.350675 2.173961 5.319245 3.774695 1.096360 4.254860 3.429890 4.891401 2.179535 5.268703 3.917969 5.548479 3.444512 4.323739 3.648219 2.832385 3.644981 0.000000 2.428772 4.144727 2.812036 3.159503 2.751312 2.187996 4.261165 2.966027 3.437377 4.892261 1.093239 5.314334 3.913537 6.288121 2.163236 6.624842 3.435373 7.043363 4.254355 2.089077 3.749158 4.351543 4.521359 0.000000 5.031454 3.792400 2.779557 2.927303 3.873907 3.579551 2.175888 3.856150 3.595061 3.432461 4.870365 1.096986 4.868442 3.915995 5.870346 2.177679 5.881750 3.441519 2.503064 4.824627 4.174769 2.986998 4.335811 5.305646 0.000000 2.540751 1.019496 4.516443 3.376606 4.669933 4.682342 5.564300 2.075964 5.426217 6.904289 4.719909 5.552272 6.102617 7.996881 5.481566 6.862482 6.135140 7.983973 3.645298 4.773346 5.506873 5.803485 7.221718 4.539616 4.718319 0.000000 3.238772 1.018035 3.707250 2.610996 4.126893 4.231302 4.356836 2.112440 4.811048 5.754461 4.792117 4.045192 5.767831 6.667478 5.749219 5.261502 6.191802 6.465243 2.456683 4.627573 4.793974 4.873215 6.284519 4.817413 3.122925 1.758750 0.000000 6.464830 6.444842 4.715507 5.904531 6.077102 3.456111 4.908235 6.137134 2.173108 5.345691 3.916870 5.214756 1.096148 6.015283 3.433421 5.901485 2.179702 6.274271 6.525127 6.276206 6.843057 2.486098 5.511949 5.009675 5.281983 6.881077 6.444058 0.000000 7.992589 8.023585 4.712166 5.862769 5.244476 5.393727 3.450291 7.295756 5.314434 2.176057 6.529338 3.914923 6.370723 1.095883 7.412575 3.438206 7.353038 2.180019 5.784314 6.025175 4.786125 4.703091 2.508086 6.940040 5.011864 9.004568 7.723248 6.628224 0.000000 4.336533 5.753567 4.748099 5.367384 5.130622 3.449902 5.980556 4.942576 3.907968 6.500515 2.169261 6.910362 3.432616 7.775158 1.095842 8.124172 2.179365 8.510700 6.428817 4.532293 6.107132 5.002418 6.104553 2.475780 6.860783 5.869917 6.410304 4.344651 8.343029 0.000000 7.465865 6.235779 4.744968 5.178760 5.757266 5.539493 3.451668 6.303914 5.190122 3.917564 6.946971 2.178321 6.355633 3.439023 7.853250 1.095960 7.610023 2.179685 4.579337 6.801785 5.683851 4.215548 5.013905 7.474924 2.504939 7.147309 5.459664 6.441361 4.346690 8.912864 0.000000 6.078881 6.747215 5.476628 6.447396 6.429293 3.957021 6.251661 6.253951 3.444735 6.705184 3.448248 6.899680 2.183392 7.695105 2.183469 7.868089 1.095840 8.232725 7.345268 6.191976 7.354441 4.340088 6.526526 4.337541 6.877253 6.929853 7.108494 2.518469 8.243485 2.517169 8.526604 0.000000 8.671651 8.002663 5.463538 6.311920 6.285284 6.239632 3.944663 7.685829 5.889530 3.444046 7.606018 3.443610 6.995404 2.182792 8.488872 2.181667 8.232589 1.095744 5.888467 7.273679 5.927805 4.943433 4.350803 8.125973 4.347884 8.982010 7.409331 7.042259 2.514134 9.532750 2.514271 9.119575 0.000000 C16H15NO 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 0 222.1772999999999 AuxInfo=1/0/N:17,18,13,15,14,16,9,11,10,12,5,6,7,4,8,3,2,1/E:(1,2)(3,4,5,6)(7,8,9,10)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,15.3,18.1/rA:33O1NCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s3s4;s3;s3;s1s2s4;s6;s7;s6;s7;s9;s10;s11;s12;s13s15;s14s16;s4;s5;s5;s9;s10;s11;s12;s2;s2;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5610109 0.3397601 0.2558419 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= 9591 NPrTT= 49251 LenC2= 8835 LenP2D= 29410. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 7.88D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 206 206 206 206 206 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -747.364101240655 -747.317225197506 0.046876043149 -747.523695014865 -0.206469817359 -747.588711993906 -0.065016979041 -747.663639323120 -0.074927329213 -747.667577746493 -0.003938423374 -747.668007056534 -0.000429310041 -747.668145264306 -0.000138207771 -747.668148982325 -0.000003718019 -747.668063751926 0.000085230399 -747.668063776135 -0.000000024209 -747.668064131660 -0.000000355525 -747.668064315618 -0.000000183958 -747.668064343539 -0.000000027921 -747.668064345659 -0.000000002120 -747.668064345709 -0.000000000050 -747.668064345752 -0.000000000043 -747.668064345777 -0.000000000025 -747.668064346 18 7.438056678925e+02 -4.188209722852e+03 1.472219781230e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=250283734. IVT= 153784 IEndB= 153784 NGot= 939524096 MDV= 693937223 LenX= 693937223 LenY= 693892682 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= 22155 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= 939523552 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=250139709. 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= 22155 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= 9.26D-15 1.00D-09 XBig12= 3.64D+02 6.00D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 9.26D-15 1.00D-09 XBig12= 8.14D+01 1.42D+00. 99 vectors produced by pass 2 Test12= 9.26D-15 1.00D-09 XBig12= 3.22D-01 5.10D-02. 99 vectors produced by pass 3 Test12= 9.26D-15 1.00D-09 XBig12= 1.10D-04 8.51D-04. 75 vectors produced by pass 4 Test12= 9.26D-15 1.00D-09 XBig12= 3.32D-08 2.57D-05. 7 vectors produced by pass 5 Test12= 9.26D-15 1.00D-09 XBig12= 3.47D-12 1.20D-07. 3 vectors produced by pass 6 Test12= 9.26D-15 1.00D-09 XBig12= 1.93D-15 3.72D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 481 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 172.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 212.183 3.451 159.679 -13.053 -1.248 146.465 380.549 1.592 278.998 -55.474 -4.615 308.015 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2568.700S 2018-03-14T09:10:44.000+01:00 -18.73081 -14.02210 -10.00567 -9.93842 -9.92282 -9.92158 -9.91392 -9.91344 -9.91225 -9.91186 -9.91182 -9.90892 -9.90507 -9.89804 -9.89753 -9.89632 -9.89536 -9.89237 -0.94282 -0.82677 -0.81199 -0.77516 -0.76231 -0.68952 -0.68018 -0.67055 -0.66382 -0.60863 -0.57647 -0.55232 -0.54412 -0.53215 -0.51879 -0.50482 -0.48610 -0.47641 -0.45496 -0.44057 -0.42275 -0.40836 -0.40577 -0.39176 -0.38402 -0.37895 -0.37478 -0.36624 -0.35948 -0.34685 -0.33087 -0.32779 -0.32158 -0.31494 -0.30845 -0.29987 -0.28926 -0.27373 -0.26793 -0.23289 -0.22973 -0.22611 -0.21532 -0.20679 -0.20006 -0.04908 -0.04558 -0.03671 -0.02651 -0.02153 0.04297 0.07719 0.08535 0.08796 0.09327 0.10294 0.11242 0.11622 0.12371 0.12690 0.13556 0.13947 0.14052 0.14427 0.14808 0.15823 0.16475 0.17173 0.18705 0.20042 0.20334 0.21084 0.21638 0.22179 0.22743 0.23163 0.23794 0.25423 0.26589 0.26695 0.27194 0.27402 0.28720 0.29653 0.30332 0.30652 0.31687 0.33045 0.33087 0.33417 0.34077 0.35673 0.36078 0.36403 0.36662 0.37071 0.37559 0.38041 0.38605 0.38904 0.39362 0.39874 0.40898 0.41171 0.41842 0.42232 0.42684 0.43488 0.44085 0.45018 0.46380 0.47111 0.47650 0.47997 0.49723 0.50422 0.51243 0.51681 0.52696 0.54060 0.54592 0.55952 0.57396 0.58992 0.60081 0.60773 0.61730 0.63084 0.63308 0.63776 0.66613 0.69063 0.71350 0.71988 0.72918 0.73994 0.77482 0.79846 0.81494 0.84060 0.84689 0.88854 0.90170 0.90876 0.92116 0.92507 0.94154 0.95547 0.96314 0.96750 0.98123 0.99560 1.01802 1.03163 1.04500 1.07432 1.10882 1.10969 1.15227 1.16034 1.16845 1.18680 1.20600 1.24278 1.25833 1.30082 1.31482 1.32750 1.35364 1.38832 1.41234 1.49758 1.52707 1.72784 22.28782 22.41057 22.45314 22.54534 22.55390 22.57018 22.57498 22.59284 22.64215 22.64408 22.67073 22.68145 22.70366 22.73112 22.77757 22.79422 31.45146 41.57355 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 N C C C C 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 -0.273708 -0.618783 0.041241 -0.349338 -0.582091 0.437216 0.410929 0.240775 -0.392000 -0.407487 -0.397694 -0.421037 -0.247453 -0.229629 -0.260063 -0.238289 -0.248707 -0.240255 0.264226 0.271585 0.248155 0.248267 0.248096 0.257627 0.234215 0.333042 0.313034 0.221737 0.227523 0.226455 0.226505 0.226408 0.229496 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 17 18 O N C C C C C C C C C C C C C C C C -0.273708 0.027292 0.041241 -0.085112 -0.062351 0.437216 0.410929 0.240775 -0.143732 -0.159391 -0.140067 -0.186822 -0.025716 -0.002106 -0.033608 -0.011784 -0.022299 -0.010759 0.00000 -1.11709413e+00 -2.38270649e-01 9.90936328e-01 2.12182938e+02 3.45055140e+00 1.59679027e+02 -1.30532093e+01 -1.24794582e+00 1.46465419e+02 -0.0002 0.0006 0.0007 2.2701 4.6294 6.7448 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