Gaussian 09 GINC-KIMIK2032 CBGUSER 000156868 EM64L-G09RevD.01 31-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 190.13719999999995 0 1 AuxInfo=1/0/N:10,7,11,12,14,15,5,6,8,13,9,4,2,3,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,15.1/rA:32O1NNNCCCC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s2;s3s5;s2;;s1s3s8;s7;s8;s8;s4;s11s13;s12s13;s5;s5;s6;s6;s2;s7;s7;s3;s10;s10;s10;s11;s12;s14;s15;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32662.inp" -scrdir="/scratch/" chk=000156868.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000156868 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 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 10 10 10 11 11 12 12 13 13 14 15 9 5 7 20 6 9 23 13 31 32 6 16 17 18 19 10 21 22 9 11 12 24 25 26 14 27 15 28 14 15 29 30 1.2436 1.4573 1.4565 1.0196 1.4453 1.3998 1.0143 1.4105 1.0114 1.0113 1.5215 1.0971 1.0975 1.0957 1.096 1.5148 1.0964 1.0966 1.4544 1.3949 1.3948 1.0953 1.0953 1.0948 1.3949 1.087 1.3949 1.086 1.3948 1.3949 1.087 1.0871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 7 6 6 9 13 13 31 2 2 2 6 6 16 3 3 3 5 5 18 2 2 2 10 10 21 9 9 11 1 1 3 7 7 7 24 24 25 8 8 14 8 8 15 4 4 14 11 11 13 12 12 13 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 7 20 20 9 23 23 31 32 32 6 16 17 16 17 17 5 18 19 18 19 19 10 21 22 21 22 22 11 12 12 3 8 8 24 25 26 25 26 26 14 27 27 15 28 28 14 15 15 13 29 29 13 30 30 110.9351 109.8563 109.7054 123.5562 116.1787 120.1175 120.034 120.0325 119.9335 110.3317 110.1157 110.4515 109.3681 109.2238 107.2892 111.2243 106.8743 108.9545 110.8478 110.714 108.0913 111.4894 110.0281 110.3339 108.4787 108.7269 107.6816 119.9902 120.0148 119.995 122.4941 120.5033 116.9934 111.2457 111.1849 110.2873 108.1784 107.9012 107.9134 120.007 121.1424 118.85 120.0031 122.4232 117.5458 120.01 119.9893 120.0008 119.9946 119.3167 120.6886 119.9997 119.3356 120.6635 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 20 20 20 5 5 5 20 20 20 9 9 9 23 23 23 6 6 23 23 31 31 32 32 2 2 2 16 16 16 17 17 17 2 2 2 21 21 21 22 22 22 11 11 12 12 9 9 12 12 9 9 11 11 8 8 27 27 8 8 28 28 4 4 15 15 4 4 14 14 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 6 6 9 9 9 9 13 13 13 13 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 6 16 17 6 16 17 10 21 22 10 21 22 5 18 19 5 18 19 1 8 1 8 14 15 14 15 3 18 19 3 18 19 3 18 19 24 25 26 24 25 26 24 25 26 1 3 1 3 14 27 14 27 15 28 15 28 13 29 13 29 13 30 13 30 11 29 11 29 12 30 12 30 -178.4013 60.7776 -57.5414 -56.9352 -177.7563 63.9248 -179.5873 -59.1849 59.4907 58.8581 179.2605 -62.064 90.0019 -148.8827 -32.3131 -85.5761 35.5392 152.1088 0.0007 -178.8926 175.4127 -3.4807 -179.9563 0.0653 -0.0561 179.9655 178.7881 60.0304 -59.9204 -59.945 -178.7026 61.3465 57.1975 -61.5601 178.489 -60.7839 59.8581 179.5251 177.9078 -61.4503 58.2168 61.0725 -178.2856 -58.6186 -25.9682 152.9485 154.0871 -26.9962 -179.9389 -0.2373 0.0058 179.7074 179.9423 -2.0299 -0.0025 178.0254 0.001 179.9253 -179.7074 0.2169 -0.0078 179.5828 -178.1302 1.4603 -179.9897 0.0871 -0.0113 -179.9345 179.993 0.408 0.0146 -179.5704 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 168 192 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 32 32 32 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= 7750 NPrTT= 39147 LenC2= 6604 LenP2D= 21540. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 5.46D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00192 0.00372 0.00570 0.00590 0.01008 0.01158 0.01230 0.01550 0.01553 0.01687 0.01929 0.01978 0.02139 0.02154 0.02157 0.02158 0.02162 0.02171 0.02223 0.02284 0.04323 0.04427 0.04521 0.04810 0.05575 0.05646 0.05670 0.05683 0.05746 0.09021 0.09124 0.09672 0.11929 0.12623 0.12808 0.12899 0.14520 0.15792 0.15952 0.15991 0.16000 0.16001 0.16005 0.16017 0.16080 0.16121 0.21433 0.21919 0.22029 0.22116 0.22445 0.22990 0.23343 0.24136 0.24725 0.25013 0.25353 0.29990 0.30316 0.30992 0.33962 0.34024 0.34072 0.34111 0.34139 0.34196 0.34205 0.34278 0.34784 0.35150 0.35163 0.35189 0.35899 0.36709 0.37311 0.38454 0.40616 0.42181 0.43053 0.43200 0.44467 0.45171 0.45613 0.45746 0.45768 0.45923 0.46676 0.46828 0.48240 0.84528 RFO step: Lambda=-3.38539683D-08. 1 2 3 0.00090266 0.00000114 0.00000000 0.00000044 0.00000006 0.00000006 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 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 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 2.40996 2.78761 2.79610 1.94750 2.77840 2.62997 1.92687 2.63220 1.91951 1.91966 2.92486 2.08878 2.11777 2.09402 2.08279 2.90746 2.09278 2.11695 2.83454 2.68430 2.68565 2.09287 2.08617 2.08812 2.65036 2.06955 2.65710 2.07363 2.69773 2.69589 2.07295 2.07285 2.01277 1.95246 1.94062 2.11991 2.07149 2.08325 2.11145 2.10797 2.06366 1.92144 1.89389 1.98239 1.88458 1.91047 1.86788 1.96981 1.89582 1.89122 1.92278 1.89122 1.89128 1.93442 1.87942 1.96738 1.91237 1.90903 1.85901 2.05305 2.17121 2.05871 2.11350 2.13026 2.03942 1.94058 1.92376 1.93455 1.88637 1.87918 1.89786 2.12001 2.05290 2.11026 2.11660 2.10791 2.05791 2.10795 2.10761 2.06760 2.10132 2.09491 2.08695 2.10192 2.09361 2.08758 2.93832 0.87929 -1.19558 -1.10431 3.11985 1.04498 -3.13707 -1.04555 0.99980 0.89970 2.99121 -1.24662 1.50512 -2.64051 -0.58937 -1.49556 0.64200 2.69314 -0.01923 3.12665 2.98052 -0.15679 3.13505 0.00120 0.00958 -3.12426 3.07945 0.95706 -1.10925 -1.13898 3.02182 0.95551 0.88862 -1.23376 2.98311 -1.08468 1.00686 3.10887 3.12682 -1.06483 1.03718 1.09502 -3.09662 -0.99461 -0.26609 2.87117 2.85255 -0.29337 3.14076 0.00539 0.02060 -3.11477 -3.13449 -0.03586 -0.01591 3.08272 -0.00881 3.13581 3.12636 -0.01220 -0.00050 3.12780 -3.10032 0.02798 3.14118 -0.00343 -0.00799 3.13059 -3.13661 0.01823 0.01256 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0.00005 -0.00005 0.00001 0.00006 -0.00007 0.00078 0.00095 0.00078 0.00019 0.00037 0.00020 0.00079 0.00079 0.00071 0.00141 0.00141 0.00133 0.00014 0.00015 0.00030 -0.00166 -0.00164 -0.00150 -0.00070 -0.00047 0.00112 0.00135 0.00016 0.00011 -0.00022 -0.00027 0.00016 0.00016 0.00013 0.00004 0.00004 0.00001 0.00021 0.00022 0.00019 0.00000 -0.00010 -0.00003 0.00013 0.00003 0.00011 0.00001 -0.00009 -0.00001 0.00057 0.00034 0.00049 0.00026 -0.00005 -0.00008 0.00003 0.00000 0.00007 0.00015 -0.00001 0.00007 -0.00005 0.00000 -0.00002 0.00003 0.00002 -0.00003 -0.00006 -0.00011 0.00001 -0.00004 0.00006 0.00001 0.00000 0.00005 -0.00005 0.00000 0.00005 -0.00002 0.00002 0.00004 -0.00005 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00009 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00005 0.00002 -0.00002 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00002 -0.00001 0.00000 -0.00001 -0.00001 -0.00008 -0.00002 -0.00003 -0.00004 0.00011 0.00003 0.00001 -0.00004 -0.00007 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0.00015 0.00005 -0.00005 -0.00012 -0.00004 -0.00005 0.00001 0.00001 0.00004 -0.00002 -0.00012 -0.00003 0.00001 -0.00004 -0.00002 -0.00005 0.00000 0.00004 -0.00001 0.00000 -0.00002 -0.00001 -0.00007 0.00000 -0.00003 0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00020 -0.00030 -0.00017 0.00001 0.00010 0.00013 0.00008 0.00008 -0.00015 -0.00023 -0.00002 0.00000 0.00001 0.00011 0.00014 0.00003 -0.00004 0.00003 -0.00002 -0.00007 0.00007 -0.00007 -0.00008 -0.00004 0.00007 0.00010 0.00002 -0.00013 0.00015 -0.00003 -0.00009 -0.00012 0.00021 -0.00003 -0.00005 0.00007 -0.00003 -0.00002 0.00006 0.00002 -0.00017 0.00015 0.00002 0.00010 -0.00011 0.00000 0.00001 -0.00001 0.00000 0.00009 -0.00009 0.00000 0.00008 -0.00008 0.00094 0.00108 0.00092 0.00025 0.00038 0.00022 0.00071 0.00070 0.00066 0.00146 0.00145 0.00141 -0.00073 -0.00077 -0.00069 -0.00281 -0.00285 -0.00277 -0.00074 -0.00060 0.00136 0.00150 0.00015 0.00024 -0.00020 -0.00010 -0.00055 -0.00050 -0.00053 -0.00069 -0.00065 -0.00068 -0.00047 -0.00042 -0.00045 0.00013 0.00005 0.00013 0.00023 0.00014 0.00023 0.00011 0.00002 0.00011 0.00120 0.00106 0.00124 0.00110 0.00008 -0.00002 0.00004 -0.00006 -0.00008 0.00008 -0.00004 0.00012 0.00001 -0.00001 0.00010 0.00009 0.00000 0.00001 -0.00016 -0.00015 0.00004 0.00006 -0.00005 -0.00003 -0.00004 -0.00006 0.00005 0.00003 2.41001 2.78777 2.79625 1.94756 2.77835 2.62985 1.92683 2.63215 1.91952 1.91967 2.92490 2.08875 2.11766 2.09399 2.08280 2.90742 2.09275 2.11690 2.83455 2.68434 2.68563 2.09287 2.08616 2.08811 2.65030 2.06954 2.65708 2.07364 2.69775 2.69589 2.07295 2.07285 2.01257 1.95216 1.94046 2.11992 2.07159 2.08339 2.11152 2.10805 2.06351 1.92121 1.89387 1.98239 1.88459 1.91059 1.86801 1.96984 1.89578 1.89125 1.92276 1.89116 1.89135 1.93435 1.87934 1.96734 1.91244 1.90912 1.85903 2.05293 2.17136 2.05868 2.11341 2.13013 2.03964 1.94055 1.92370 1.93462 1.88635 1.87916 1.89792 2.12003 2.05273 2.11042 2.11662 2.10801 2.05779 2.10795 2.10762 2.06759 2.10133 2.09499 2.08686 2.10192 2.09368 2.08751 2.93926 0.88037 -1.19466 -1.10406 3.12023 1.04520 -3.13636 -1.04485 1.00046 0.90116 2.99267 -1.24520 1.50438 -2.64128 -0.59006 -1.49837 0.63915 2.69037 -0.01997 3.12605 2.98187 -0.15529 3.13520 0.00144 0.00938 -3.12437 3.07890 0.95656 -1.10979 -1.13967 3.02117 0.95483 0.88816 -1.23419 2.98265 -1.08455 1.00691 3.10900 3.12704 -1.06469 1.03741 1.09513 -3.09660 -0.99450 -0.26489 2.87223 2.85379 -0.29227 3.14083 0.00537 0.02064 -3.11483 -3.13457 -0.03578 -0.01595 3.08284 -0.00880 3.13581 3.12646 -0.01212 -0.00050 3.12781 -3.10048 0.02783 3.14122 -0.00337 -0.00804 3.13056 -3.13665 0.01818 0.01261 -3.11575 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000039 0.000008 0.004683 0.000902 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.167136e-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 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 10 10 10 11 11 12 12 13 13 14 15 9 5 7 20 6 9 23 13 31 32 6 16 17 18 19 10 21 22 9 11 12 24 25 26 14 27 15 28 14 15 29 30 1.2753 1.4751 1.4796 1.0306 1.4703 1.3917 1.0197 1.3929 1.0158 1.0158 1.5478 1.1053 1.1207 1.1081 1.1022 1.5386 1.1075 1.1202 1.5 1.4205 1.4212 1.1075 1.104 1.105 1.4025 1.0952 1.4061 1.0973 1.4276 1.4266 1.097 1.0969 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 7 6 6 9 13 13 31 2 2 2 6 6 16 3 3 3 5 5 18 2 2 2 10 10 21 9 9 11 1 1 3 7 7 7 24 24 25 8 8 14 8 8 15 4 4 14 11 11 13 12 12 13 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 7 20 20 9 23 23 31 32 32 6 16 17 16 17 17 5 18 19 18 19 19 10 21 22 21 22 22 11 12 12 3 8 8 24 25 26 25 26 26 14 27 27 15 28 28 14 15 15 13 29 29 13 30 30 115.3233 111.8678 111.1896 121.4619 118.6878 119.3615 120.9771 120.7779 118.2388 110.0904 108.5119 113.5828 107.9788 109.462 107.0215 112.8618 108.6222 108.3589 110.1674 108.3592 108.3624 110.8343 107.6826 112.7225 109.5709 109.3792 106.5136 117.6313 124.401 117.9552 121.0945 122.0547 116.8504 111.1873 110.2231 110.8416 108.0812 107.6688 108.7391 121.4677 117.6223 120.909 121.2725 120.7742 117.9094 120.7766 120.7571 118.4649 120.3969 120.0293 119.5736 120.4311 119.9548 119.6098 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 7 20 20 20 5 5 5 20 20 20 9 9 9 23 23 23 6 6 23 23 31 31 32 32 2 2 2 16 16 16 17 17 17 2 2 2 21 21 21 22 22 22 11 11 12 12 9 9 12 12 9 9 11 11 8 8 27 27 8 8 28 28 4 4 15 15 4 4 14 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 6 6 9 9 9 9 13 13 13 13 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 6 16 17 6 16 17 10 21 22 10 21 22 5 18 19 5 18 19 1 8 1 8 14 15 14 15 3 18 19 3 18 19 3 18 19 24 25 26 24 25 26 24 25 26 1 3 1 3 14 27 14 27 15 28 15 28 13 29 13 29 13 30 13 30 11 29 11 29 12 30 12 168.3531 50.3797 -68.5017 -63.2724 178.7542 59.8728 -179.7407 -59.9058 57.2845 51.549 171.3839 -71.4258 86.2368 -151.2901 -33.7683 -85.6893 36.7838 154.3055 -1.1019 179.1436 170.771 -8.9834 179.625 0.0688 0.549 -179.0071 176.4394 54.8356 -63.5556 -65.2585 173.1377 54.7465 50.9144 -70.6894 170.9194 -62.1476 57.6889 178.1251 179.1533 -61.0102 59.4259 62.7403 -177.4233 -56.9871 -15.246 164.5059 163.4392 -16.8089 179.9522 0.3086 1.1802 -178.4634 -179.5931 -2.0547 -0.9118 176.6267 -0.5048 179.6689 179.1272 -0.6991 -0.0284 179.2099 -177.6352 1.6032 179.9764 -0.1965 -0.4575 179.3696 -179.7143 1.0447 0.7195 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 190.13719999999995 AuxInfo=1/0/N:10,7,11,12,14,15,5,6,8,13,9,4,2,3,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,15.1/rA:32O1NNNCCCC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s2;s3s5;s2;;s1s3s8;s7;s8;s8;s4;s11s13;s12s13;s5;s5;s6;s6;s2;s7;s7;s3;s10;s10;s10;s11;s12;s14;s15;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.608533 0.000000 2.318693 3.724472 0.000000 6.376788 9.943339 6.412361 0.000000 3.527936 1.457282 2.448698 8.505310 0.000000 2.870990 2.445304 1.445299 7.853631 1.521522 0.000000 5.598002 1.456477 4.848026 10.732199 2.400371 3.748064 0.000000 2.344757 5.924730 2.433670 4.200348 4.550197 3.797911 6.866031 0.000000 1.243602 4.608913 1.399800 5.654728 3.323351 2.506975 5.639148 1.454380 0.000000 6.825914 2.456070 6.152332 12.202821 3.753310 4.900783 1.514774 8.261421 6.966979 0.000000 2.832740 6.836300 3.669713 3.705334 5.468429 4.929530 7.630965 1.394911 2.467616 9.046212 0.000000 3.561135 6.532987 2.846002 3.705256 5.165839 4.274833 7.528702 1.394807 2.467833 8.915586 2.415905 0.000000 4.991886 8.574411 5.036304 1.410537 7.145960 6.471143 9.401917 2.789811 4.244191 10.857570 2.415926 2.416045 0.000000 4.211317 8.120621 4.815399 2.429670 6.714490 6.166565 8.880251 2.416131 3.746794 10.327256 1.394898 2.789804 1.394849 0.000000 4.732034 7.866951 4.221414 2.429486 6.470404 5.656829 8.792520 2.415982 3.746874 10.213016 2.789664 1.394885 1.394928 2.416027 0.000000 3.070151 2.104035 2.700165 8.252579 1.097089 2.150766 2.662609 4.315183 3.115369 4.065098 4.988851 5.178715 6.895767 6.273306 6.425316 0.000000 4.173363 2.108510 2.676873 8.324042 1.097484 2.149215 2.642266 4.674203 3.693102 4.058354 5.617094 5.092429 7.030125 6.733460 6.302395 1.767411 0.000000 3.829910 2.713600 2.051537 8.301027 2.168456 1.095699 4.060089 4.447288 3.315308 5.044302 5.705469 4.620930 6.962373 6.848436 5.975005 3.068514 2.505479 0.000000 2.574718 2.710837 2.078225 8.225614 2.166972 1.095956 4.073971 4.063087 2.649938 5.051178 5.082063 4.712755 6.822638 6.391214 6.101604 2.504215 3.066578 1.774112 0.000000 5.197648 1.019598 3.965494 10.285576 2.042700 2.627106 2.040186 6.327760 5.049122 2.656217 7.374959 6.749861 8.931825 8.617367 8.088812 2.951535 2.427647 2.460290 2.981452 0.000000 5.349984 2.101697 5.002167 10.555507 2.648057 4.065429 1.096370 6.737619 5.545255 2.132915 7.319501 7.561403 9.236378 8.575137 8.782528 2.436423 2.982762 4.622304 4.288922 2.948504 0.000000 6.049108 2.105671 4.985318 10.617660 2.655202 4.054801 1.096596 6.974569 5.887887 2.136276 7.767717 7.501280 9.342178 8.924895 8.693983 3.026543 2.421640 4.252543 4.625310 2.410827 1.770558 0.000000 3.216331 4.212169 1.014314 6.112052 2.934667 2.100293 5.253448 2.603563 2.100750 6.577739 3.915266 2.532926 4.811840 4.849485 3.821405 3.338343 2.788122 2.294016 2.937311 4.298794 5.508017 5.190029 0.000000 7.320145 2.739961 6.368904 12.551101 4.092760 5.062080 2.167190 8.628697 7.342041 1.095319 9.538831 9.140147 11.211450 10.798653 10.448128 4.646568 4.295961 4.965522 5.274633 2.509948 3.057619 2.493926 6.692391 0.000000 6.746057 2.731935 6.375441 12.492168 4.082793 5.063826 2.166414 8.431360 7.062963 1.095294 9.170603 9.182912 11.116895 10.504715 10.515451 4.280100 4.631813 5.279464 4.974371 3.026098 2.491617 3.059660 6.935985 1.774245 0.000000 7.612586 3.401337 6.993520 12.833708 4.549870 5.827725 2.154782 9.000406 7.761451 1.094786 9.701594 9.681035 11.517858 10.952085 10.933877 4.729311 4.716434 6.018205 6.029563 3.658093 2.457004 2.463502 7.381670 1.770721 1.770839 0.000000 2.599030 6.730709 4.016704 4.570170 5.445846 5.071487 7.434154 2.166952 2.704177 8.809400 1.087001 3.408545 3.393122 2.142558 3.876501 4.783476 5.724269 5.981419 5.081279 7.388624 6.987948 7.671355 4.468385 9.405816 8.850284 9.419996 0.000000 3.900795 6.203519 2.588970 4.555384 4.926252 3.896012 7.283684 2.179271 2.726485 8.604583 3.415560 1.086002 3.382832 3.874766 2.127489 5.168420 4.807605 3.996084 4.422014 6.262564 7.472866 7.222330 2.045822 8.704558 8.907047 9.420521 4.330524 0.000000 4.881357 8.892275 5.763221 2.670535 7.506480 7.059698 9.567765 3.396527 4.613513 11.011193 2.147588 3.876746 2.162134 1.086999 3.405695 6.951594 7.550558 7.809037 7.225727 9.461073 9.161893 9.634455 5.860853 11.554769 11.157144 11.582782 2.451637 4.961744 0.000000 5.668732 8.477947 4.862995 2.669824 7.116296 6.253011 9.425315 3.396607 4.613982 10.822351 3.876702 2.147868 2.162030 3.405609 1.087107 7.197748 6.858109 6.403784 6.764398 8.590301 9.509308 9.254021 4.296618 10.967500 11.177496 11.555510 4.963582 2.429884 4.311540 0.000000 7.052489 10.403293 6.823582 1.011371 8.974454 8.266582 11.223150 4.787184 6.222752 12.685409 4.518118 4.022661 2.107257 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5.865804 2.692666 7.678494 7.149005 9.811279 3.453008 4.669060 11.250166 2.170301 3.916504 2.187932 1.096956 3.448582 7.150720 7.708005 7.948709 7.215958 9.677631 9.380733 9.929151 5.995900 11.795054 11.325335 11.871491 2.514079 5.012701 0.000000 5.849331 8.706640 5.017298 2.691991 7.330242 6.450739 9.785450 3.454223 4.753752 11.149166 3.914299 2.172666 2.187407 3.448839 1.096904 7.431946 7.030567 6.683201 6.949610 8.869630 9.844258 9.749902 4.442192 11.292219 11.371552 11.971563 5.008963 2.467629 4.359064 0.000000 7.193284 10.653014 6.990898 1.015759 9.213065 8.460049 11.602962 4.860954 6.352671 13.042368 4.555424 4.066154 2.104368 3.376595 2.668992 9.083912 8.939809 8.874058 8.838488 10.961956 11.487452 11.549069 6.585687 13.313414 13.253301 13.782082 5.519475 4.755570 3.705633 2.476914 0.000000 6.900945 10.772321 7.248424 1.015841 9.325977 8.679651 11.612676 4.858062 6.324875 13.077422 4.060328 4.556306 2.102429 2.666783 3.374301 8.993591 9.162133 9.279686 8.920050 11.231571 11.332249 11.612376 7.060136 13.487094 13.236685 13.748580 4.788769 5.495928 2.474039 3.704669 1.743597 0.000000 2.1789051 0.1711853 0.1662566 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= 175 175 175 175 175 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 7750 NPrTT= 39147 LenC2= 6550 LenP2D= 21281. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 5.81D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 175 175 175 175 175 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -667.628100596329 -667.593235473161 0.034865123167 -667.814550703026 -0.221315229865 -667.894672391316 -0.080121688290 -667.966760284472 -0.072087893156 -667.969839052086 -0.003078767615 -667.970283372942 -0.000444320856 -667.970326055116 -0.000042682173 -667.970329910404 -0.000003855289 -667.970347232715 -0.000017322311 -667.970347374333 -0.000000141617 -667.970347371194 0.000000003139 -667.970347433321 -0.000000062127 -667.970347438608 -0.000000005287 -667.970347438732 -0.000000000124 -667.970347438764 -0.000000000032 -667.970347438753 0.000000000011 -667.970347439 17 6.655300787044e+02 -3.414668959989e+03 1.152265161829e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136820. IVT= 122390 IEndB= 122390 NGot= 939524096 MDV= 794552997 LenX= 794552997 LenY= 794518700 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.22792455e+00 1.84622498e+00 -1.11048896e+00 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 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.022195362 -0.035704845 0.012662749 -0.000851917 -0.010871250 0.005075208 -0.015348505 -0.001153776 0.000964167 0.014249506 -0.001852335 0.004012598 0.000052981 -0.001684842 0.006032638 -0.002503884 -0.003622497 0.005371892 0.009399040 -0.003192029 0.000430495 0.006231205 0.011100616 -0.000295788 0.011431109 0.021749563 -0.004943414 0.007193676 -0.002151828 0.000315857 -0.009851877 -0.010955151 -0.004602381 -0.014026978 0.011327775 -0.002726475 -0.040032886 0.006813037 -0.011746778 0.007622690 -0.017573533 -0.001674845 0.007509954 0.016403915 0.006555536 -0.000621962 -0.005154725 0.000018959 -0.007115580 0.008756633 -0.011920548 0.006563344 0.006502506 0.003883658 0.002362477 -0.004626728 0.001606491 0.004470039 0.007694414 0.007020253 -0.005167726 -0.005084844 -0.001263311 -0.001934475 0.007000804 -0.014681886 -0.005014480 0.001299508 -0.003944095 0.003178825 0.006412190 0.003021505 -0.000006608 -0.003437274 0.004546276 0.004971433 -0.000585487 -0.005420096 0.005876384 -0.002738897 0.002257093 0.004851023 0.003263820 0.003538709 -0.004458725 -0.003959177 -0.002574008 -0.004256392 0.005194526 0.000309142 -0.003377721 0.002215324 -0.000472383 -0.003589329 -0.001385414 -0.001357219 0.040032886 0.009096271 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -667.984368124615 -667.984396996344 -0.000028871729 -667.984396928264 0.000000068080 -667.984397095479 -0.000000167215 -667.984397107234 -0.000000011755 -667.984397113315 -0.000000006081 -667.984397113754 -0.000000000440 -667.984397113764 -0.000000000009 -667.984397113776 -0.000000000012 -667.984397114 9 6.646005220408e+02 -3.386096219758e+03 1.138630069023e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136820. IVT= 122390 IEndB= 122390 NGot= 939524096 MDV= 794552997 LenX= 794552997 LenY= 794518700 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 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 -18.712157 -14.017109 -14.012713 -13.971027 -9.984221 -9.958416 -9.921156 -9.912523 -9.911521 -9.909031 -9.905470 -9.903851 -9.901881 -9.900964 -9.878293 -0.925060 -0.848842 -0.829989 -0.809415 -0.764867 -0.687682 -0.676768 -0.669339 -0.633724 -0.573690 -0.560460 -0.543303 -0.537514 -0.518445 -0.485381 -0.479058 -0.466109 -0.426458 -0.420207 -0.396027 -0.395203 -0.386414 -0.381055 -0.374440 -0.372915 -0.355013 -0.347809 -0.339313 -0.326097 -0.319452 -0.313780 -0.303933 -0.301504 -0.297551 -0.289036 -0.267072 -0.227053 -0.202389 -0.186581 -0.178056 -0.159415 -0.050174 -0.036431 0.030780 0.050315 0.058682 0.073350 0.098451 0.099622 0.103604 0.109336 0.116427 0.127643 0.136270 0.147097 0.153569 0.160486 0.163268 0.167220 0.172566 0.179476 0.183986 0.185194 0.190022 0.197176 0.211463 0.215845 0.219668 0.224929 0.231764 0.241948 0.256937 0.274804 0.276959 0.281137 0.288388 0.295675 0.302836 0.306647 0.308992 0.317854 0.328993 0.335388 0.348180 0.356456 0.362515 0.365983 0.367594 0.378123 0.388070 0.398102 0.403599 0.406832 0.411380 0.428078 0.433426 0.436756 0.456637 0.457268 0.463471 0.478888 0.497686 0.504322 0.509395 0.531817 0.542512 0.567489 0.618896 0.628672 0.633273 0.653050 0.663886 0.678371 0.698603 0.735238 0.747804 0.768674 0.780154 0.797962 0.819378 0.845513 0.858780 0.872408 0.898342 0.902779 0.909197 0.934499 0.952635 0.960862 0.977820 0.983059 0.998749 1.000491 1.037671 1.049799 1.056962 1.082018 1.088388 1.095697 1.118745 1.133613 1.138527 1.167684 1.189667 1.204269 1.239832 1.248004 1.297978 1.349951 1.408175 1.454008 1.473278 1.563606 1.726600 22.282754 22.508801 22.510578 22.565077 22.576275 22.589658 22.626531 22.645557 22.673924 22.713623 22.783538 31.483710 31.509151 31.511890 41.587755 29.117832 22.046993 22.045814 22.049279 15.957299 15.957991 15.958469 15.955048 15.960027 15.958781 15.954992 15.953764 15.954784 15.954711 15.957183 2.421668 1.856057 2.046651 1.823966 1.569736 1.533594 1.608328 1.605760 1.611782 1.659995 1.405345 1.542796 1.322121 1.557206 1.127843 1.399299 1.557264 1.168723 1.320437 1.339315 1.367610 1.243107 1.070071 1.188726 1.347269 1.225393 1.711249 1.268321 1.396100 1.769746 1.155744 1.462215 1.213089 1.405749 1.144513 1.399953 1.136837 2.023415 2.273654 1.604099 1.632549 1.777250 1.379201 1.932002 1.288426 1.373373 1.180666 1.164187 1.185929 1.081436 1.204969 1.772934 1.124774 1.314931 1.285957 1.379587 1.388518 1.395004 1.240361 1.181580 1.239602 1.053438 1.205934 1.386656 1.365100 1.445465 1.367671 1.224233 1.269495 1.397600 1.780820 1.365294 1.360288 1.246067 1.284323 1.823528 1.296408 1.665650 1.234411 1.309564 1.597684 1.412617 1.410305 2.199057 2.036046 1.890610 1.954759 1.963065 1.675446 1.616697 1.853840 1.864612 1.882996 1.830675 2.337892 2.449175 2.238555 2.137273 2.354269 1.902218 2.452559 1.829027 2.264211 1.986699 1.899847 2.710513 2.176441 2.308495 3.130223 2.544916 2.011640 2.132463 2.437594 2.404242 2.264653 2.449852 2.382982 2.510362 2.717565 2.505467 2.524311 2.817320 2.983746 3.101606 2.765336 2.909840 2.975526 2.863432 2.907678 2.904511 2.881967 2.839101 3.037212 2.955522 3.081623 2.540588 2.584920 2.660116 2.635058 2.715559 2.581801 2.559891 2.743216 2.655346 2.670758 2.765065 2.648792 2.942859 2.787627 3.397555 3.474263 3.316504 3.423547 5.160372 57.412233 57.410177 57.405396 57.411454 57.407175 57.399733 57.382073 57.380531 57.390555 57.398272 57.381685 80.071047 80.074034 80.073057 105.844221 6.646005220408D+02 PT1659S 2017-08-31T08:08:03.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O N N N C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.261686 -0.242721 -0.385091 -0.699238 -0.361561 -0.408199 -0.339076 0.324851 0.140933 -0.694838 -0.377156 -0.378167 0.526246 -0.420677 -0.442403 0.256104 0.169332 0.194383 0.268762 0.230291 0.218706 0.179116 0.297607 0.200318 0.237050 0.210569 0.270750 0.224049 0.228270 0.224482 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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 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13251 0.85921 0.97007 0.86280 1.27083 1.06263 1.04509 0.42666 0.26380 0.39745 1.15936 0.83104 0.83349 0.75727 0.89903 1.07190 1.07331 0.08626 0.25162 0.31822 1.15916 0.83117 0.82184 0.71062 0.96651 0.97650 1.16742 0.15543 0.13154 0.46891 1.15903 0.83142 0.81119 0.75555 0.96463 0.99520 1.19578 0.21146 0.23658 0.52839 1.17435 0.81426 0.73447 0.60830 0.79089 0.94941 0.88492 0.01396 0.26109 0.11832 1.17433 0.81423 0.73390 0.63028 0.75748 0.96784 0.90661 0.05503 0.20887 0.13540 1.17435 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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 O N N N C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.291062 -0.281511 -0.389094 -0.689222 -0.349983 -0.383965 -0.324169 0.279534 0.160163 -0.688407 -0.348854 -0.334465 0.502956 -0.414412 -0.430202 0.250607 0.171392 0.196017 0.266817 0.235836 0.217612 0.176026 0.293692 0.199332 0.234435 0.211362 0.271251 0.205367 0.219567 0.216742 0.307365 0.309272 0.00000 -1.36662009e+00 1.80779005e+00 -7.39085514e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.4736 4.5949 -1.8786 6.0587 -55.0170 -85.6270 -94.6581 3.8573 2.4556 5.9753 23.4170 -7.1929 -16.2241 3.8573 2.4556 5.9753 -236.7611 7.0791 21.9022 -33.2828 24.6584 -48.5890 -5.3599 -5.7100 3.0866 -1.4473 -6230.1111 -489.3872 -326.1749 -17.4463 204.5056 5.3994 -4.6462 23.8264 -28.7178 -1235.1624 -1390.1172 -140.8811 58.0816 26.4082 9.6774 0 -667.9843971 5.246E-9 1.515E-5 17.4099776,-5.3477753,-12.0622023,2.8678327,1.8256434,4.4424581 C01 [X(C11H17N3O1)] -1.3666201 1.80779 -0.7390855 @ 0.000005717 -0.000009885 -0.000004733 0.000012454 -0.000014565 0.000037322 0.000033370 -0.000015913 -0.000021615 0.000025423 -0.000006740 0.000006724 -0.000017073 0.000011118 -0.000058723 -0.000016818 0.000007455 0.000020372 0.000013973 0.000003201 -0.000036215 0.000022048 -0.000002463 0.000004933 -0.000033363 0.000048796 -0.000002279 -0.000007618 -0.000012090 -0.000002355 -0.000040590 -0.000017903 -0.000001842 0.000004412 -0.000010294 -0.000003595 0.000004758 0.000021458 -0.000001829 0.000030533 -0.000007439 0.000005417 0.000002510 0.000000564 0.000000482 0.000006601 -0.000000849 0.000012512 0.000005811 -0.000023472 0.000011323 0.000005972 -0.000002695 -0.000016480 -0.000009069 0.000005537 0.000006360 -0.000010181 0.000008932 -0.000002406 -0.000000563 0.000003985 0.000002366 -0.000002739 -0.000007610 0.000015666 0.000000008 -0.000001552 0.000028536 -0.000000768 -0.000003355 -0.000000474 -0.000001020 0.000001428 -0.000002257 -0.000002459 0.000003012 0.000005481 0.000010781 0.000009814 0.000004320 -0.000006908 0.000000878 -0.000002876 -0.000008419 0.000007945 0.000002543 -0.000005644 -0.000004079 -0.000002355 -0.000010310 0.000000027 -0.000005226 -0.000010829 0.000006756 0.000000902 190.13719999999995 AuxInfo=1/0/N:10,7,11,12,14,15,5,6,8,13,9,4,2,3,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,15.1/rA:32O1NNNCCCC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s2;s3s5;s2;;s1s3s8;s7;s8;s8;s4;s11s13;s12s13;s5;s5;s6;s6;s2;s7;s7;s3;s10;s10;s10;s11;s12;s14;s15;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2099 CBGUSER 000156868 EM64L-G09RevD.01 31-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C11H17N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 190.13719999999995 0 1 AuxInfo=1/0/N:10,7,11,12,14,15,5,6,8,13,9,4,2,3,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,15.1/rA:32O1NNNCCCC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s2;s3s5;s2;;s1s3s8;s7;s8;s8;s4;s11s13;s12s13;s5;s5;s6;s6;s2;s7;s7;s3;s10;s10;s10;s11;s12;s14;s15;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9211.inp" -scrdir="/scratch/" chk=000156868-Freq.chk nprocshared=8 mem=21GB #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 000156868 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 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000100 0.000038 0.092607 0.030560 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.529019e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 914.8812027757 184 428 184 56 56 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 32 32 32 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 0 190.13719999999995 AuxInfo=1/0/N:10,7,11,12,14,15,5,6,8,13,9,4,2,3,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,15.1/rA:32O1NNNCCCC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s2;s3s5;s2;;s1s3s8;s7;s8;s8;s4;s11s13;s12s13;s5;s5;s6;s6;s2;s7;s7;s3;s10;s10;s10;s11;s12;s14;s15;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.550135 0.000000 2.323041 3.794131 0.000000 6.482041 10.163052 6.552547 0.000000 3.435576 1.475140 2.515049 8.716725 0.000000 2.822470 2.477937 1.470265 8.009452 1.547768 0.000000 5.466556 1.479634 5.002276 11.068189 2.496501 3.831157 0.000000 2.430387 6.021148 2.464253 4.259335 4.632365 3.842686 7.025411 0.000000 1.275296 4.633717 1.391721 5.757298 3.324101 2.496901 5.684698 1.499975 0.000000 6.719664 2.485123 6.268656 12.519630 3.839825 4.947098 1.538561 8.405216 7.006519 0.000000 2.857954 6.967261 3.729137 3.730059 5.591432 4.983008 7.816070 1.420471 2.498798 9.224822 0.000000 3.721826 6.699447 2.953456 3.732800 5.317041 4.414928 7.790579 1.421182 2.584273 9.149479 2.435200 0.000000 5.119940 8.796927 5.185569 1.392899 7.360109 6.634060 9.726880 2.866444 4.364633 11.163068 2.455846 2.458507 0.000000 4.255694 8.288032 4.912837 2.452164 6.876817 6.259668 9.123211 2.462667 3.806444 10.559665 1.402511 2.819563 1.427578 0.000000 4.883829 8.066593 4.352007 2.451078 6.658112 5.817371 9.105730 2.464037 3.865487 10.497801 2.817545 1.406079 1.426604 2.452456 0.000000 2.935769 2.105513 2.793004 8.486354 1.105332 2.161821 2.673196 4.431498 3.129025 4.109107 5.145441 5.356460 7.135144 6.463383 6.637839 0.000000 4.036172 2.180532 2.712695 8.513653 1.120676 2.192564 2.893420 4.700739 3.640190 4.285102 5.705055 5.184272 7.213272 6.871447 6.447157 1.789665 0.000000 3.824312 2.697775 2.104776 8.531117 2.192279 1.108106 4.148231 4.533343 3.347184 5.051274 5.797829 4.820844 7.190772 6.994676 6.205854 3.084828 2.603117 0.000000 2.507968 2.736902 2.096961 8.316775 2.164481 1.102165 4.048824 4.082379 2.628648 5.013021 5.063702 4.849644 6.928406 6.404176 6.237391 2.435190 3.088512 1.792251 0.000000 5.224901 1.030575 4.082583 10.553324 2.090598 2.737220 2.086564 6.468627 5.134108 2.651321 7.546707 6.964209 9.200729 8.828527 8.336427 2.983558 2.511451 2.522012 3.127384 0.000000 5.103347 2.100286 5.110123 10.872162 2.732761 4.065958 1.107450 6.861061 5.527006 2.176033 7.472008 7.790827 9.537906 8.791354 9.070180 2.442070 3.263903 4.629429 4.112227 2.971716 0.000000 5.941256 2.173654 5.256789 11.055085 2.797271 4.270137 1.120241 7.205674 5.996653 2.183100 8.002730 7.869743 9.760305 9.232853 9.121986 3.012543 2.746185 4.550061 4.720166 2.564966 1.785120 0.000000 3.225250 4.308976 1.019657 6.273966 3.033375 2.154226 5.494005 2.613789 2.090022 6.765917 3.985182 2.605738 4.973542 4.969658 3.945380 3.470984 2.869057 2.398108 2.983697 4.430096 5.727711 5.580635 0.000000 7.280526 2.778674 6.498745 12.863562 4.167294 5.153124 2.196681 8.780010 7.410909 1.107500 9.723340 9.377315 11.515010 11.032969 10.731467 4.681933 4.467461 5.022678 5.341642 2.513682 3.105664 2.553837 6.871667 0.000000 6.609263 2.727460 6.381707 12.698573 4.122066 4.990825 2.181776 8.494424 7.032922 1.103955 9.282440 9.308773 11.319752 10.656523 10.683523 4.327108 4.798245 5.107219 4.820431 2.943529 2.522593 3.103194 6.993092 1.790027 0.000000 7.477145 3.446009 7.160964 13.232362 4.673075 5.906961 2.190410 9.187859 7.820652 1.104985 9.919058 9.978744 11.894342 11.237934 11.295642 4.787568 5.019196 6.084516 5.979322 3.688081 2.522163 2.509934 7.652511 1.786173 1.795407 0.000000 2.492513 6.790387 4.006012 4.626191 5.499906 5.035576 7.524935 2.158617 2.648284 8.903588 1.095158 3.418187 3.454706 2.178163 3.912353 4.873374 5.757095 5.973958 4.948424 7.484895 7.043465 7.787973 4.485232 9.509119 8.898568 9.538908 0.000000 4.085397 6.359330 2.687237 4.599434 5.061455 4.050440 7.543657 2.195386 2.845671 8.828824 3.440888 1.097320 3.437816 3.915861 2.150713 5.327010 4.873001 4.217986 4.610141 6.468839 7.696667 7.609905 2.073797 8.934473 9.009625 9.713368 4.336858 0.000000 4.901807 9.067083 5.865803 2.692666 7.678494 7.149004 9.811278 3.453008 4.669060 11.250166 2.170301 3.916504 2.187933 1.096955 3.448583 7.150720 7.708005 7.948708 7.215958 9.677631 9.380733 9.929151 5.995901 11.795054 11.325335 11.871491 2.514079 5.012700 0.000000 5.849332 8.706641 5.017297 2.691991 7.330242 6.450739 9.785450 3.454223 4.753752 11.149167 3.914299 2.172667 2.187407 3.448840 1.096904 7.431947 7.030568 6.683201 6.949610 8.869630 9.844258 9.749902 4.442193 11.292219 11.371552 11.971563 5.008963 2.467629 4.359064 0.000000 7.193284 10.653014 6.990897 1.015759 9.213065 8.460049 11.602962 4.860954 6.352671 13.042368 4.555424 4.066154 2.104368 3.376595 2.668992 9.083911 8.939808 8.874058 8.838487 10.961956 11.487451 11.549069 6.585687 13.313414 13.253301 13.782082 5.519475 4.755570 3.705634 2.476914 0.000000 6.900946 10.772322 7.248424 1.015841 9.325977 8.679651 11.612676 4.858062 6.324875 13.077423 4.060328 4.556306 2.102429 2.666783 3.374302 8.993592 9.162134 9.279686 8.920050 11.231571 11.332249 11.612376 7.060137 13.487095 13.236686 13.748580 4.788770 5.495928 2.474040 3.704669 1.743597 0.000000 C11H17N3O 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 0 190.13719999999995 AuxInfo=1/0/N:10,7,11,12,14,15,5,6,8,13,9,4,2,3,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,15.1/rA:32O1NNNCCCC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s2;s3s5;s2;;s1s3s8;s7;s8;s8;s4;s11s13;s12s13;s5;s5;s6;s6;s2;s7;s7;s3;s10;s10;s10;s11;s12;s14;s15;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.1789046 0.1711853 0.1662566 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= 7750 NPrTT= 39147 LenC2= 6550 LenP2D= 21281. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 5.81D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 175 175 175 175 175 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -667.657120863336 -667.575301235292 0.081819628045 -667.824957051224 -0.249655815932 -667.888308014875 -0.063350963652 -667.977261188663 -0.088953173788 -667.983803909540 -0.006542720877 -667.984378529731 -0.000574620191 -667.984470977708 -0.000092447976 -667.984482375726 -0.000011398018 -667.984455273974 0.000027101752 -667.984454092820 0.000001181153 -667.984455667163 -0.000001574342 -667.984455637972 0.000000029191 -667.984455686133 -0.000000048160 -667.984455689175 -0.000000003042 -667.984455689345 -0.000000000171 -667.984455689361 -0.000000000016 -667.984455689358 0.000000000003 -667.984455689 18 6.646001954841e+02 -3.386095462719e+03 1.138629608769e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137496. IVT= 123066 IEndB= 123066 NGot= 2818572288 MDV= 2673600513 LenX= 2673600513 LenY= 2673566216 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= 17020 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 2818571780 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148023895. 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 7.24D-15 1.01D-09 XBig12= 4.62D+02 1.66D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 7.24D-15 1.01D-09 XBig12= 1.37D+02 2.43D+00. 96 vectors produced by pass 2 Test12= 7.24D-15 1.01D-09 XBig12= 3.72D-01 1.24D-01. 96 vectors produced by pass 3 Test12= 7.24D-15 1.01D-09 XBig12= 1.36D-04 2.10D-03. 55 vectors produced by pass 4 Test12= 7.24D-15 1.01D-09 XBig12= 1.14D-08 9.19D-06. 6 vectors produced by pass 5 Test12= 7.24D-15 1.01D-09 XBig12= 9.30D-13 1.09D-07. 2 vectors produced by pass 6 Test12= 7.24D-15 1.01D-09 XBig12= 3.83D-16 1.55D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 447 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 153.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 236.594 -0.181 135.758 -19.762 0.551 88.521 374.867 -8.774 288.205 -53.663 11.107 142.859 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1056.800S 2017-08-31T08:10:57.000+02:00 -18.71217 -14.01711 -14.01272 -13.97103 -9.98423 -9.95842 -9.92116 -9.91254 -9.91152 -9.90903 -9.90548 -9.90386 -9.90189 -9.90097 -9.87829 -0.92507 -0.84885 -0.82999 -0.80942 -0.76487 -0.68768 -0.67677 -0.66934 -0.63372 -0.57369 -0.56047 -0.54331 -0.53751 -0.51845 -0.48538 -0.47906 -0.46611 -0.42646 -0.42021 -0.39603 -0.39521 -0.38642 -0.38105 -0.37445 -0.37292 -0.35502 -0.34781 -0.33932 -0.32610 -0.31946 -0.31378 -0.30393 -0.30150 -0.29756 -0.28903 -0.26708 -0.22706 -0.20239 -0.18659 -0.17806 -0.15942 -0.05018 -0.03644 0.03077 0.05031 0.05867 0.07335 0.09844 0.09961 0.10360 0.10933 0.11642 0.12764 0.13627 0.14710 0.15357 0.16048 0.16327 0.16721 0.17256 0.17947 0.18398 0.18520 0.19002 0.19718 0.21146 0.21583 0.21967 0.22492 0.23177 0.24195 0.25693 0.27472 0.27693 0.28112 0.28838 0.29565 0.30283 0.30664 0.30898 0.31783 0.32896 0.33542 0.34818 0.35643 0.36250 0.36598 0.36758 0.37815 0.38806 0.39806 0.40363 0.40684 0.41132 0.42807 0.43340 0.43673 0.45663 0.45724 0.46344 0.47887 0.49766 0.50431 0.50940 0.53180 0.54252 0.56747 0.61889 0.62868 0.63326 0.65306 0.66398 0.67837 0.69860 0.73526 0.74780 0.76867 0.78015 0.79795 0.81936 0.84551 0.85878 0.87241 0.89833 0.90275 0.90916 0.93449 0.95263 0.96087 0.97781 0.98305 0.99875 1.00048 1.03766 1.04983 1.05696 1.08202 1.08838 1.09570 1.11872 1.13361 1.13851 1.16768 1.18964 1.20421 1.23984 1.24801 1.29796 1.34996 1.40818 1.45402 1.47328 1.56361 1.72659 22.28274 22.50879 22.51057 22.56507 22.57626 22.58965 22.62653 22.64555 22.67391 22.71361 22.78353 31.48371 31.50914 31.51189 41.58775 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 O N N N C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.291046 -0.281480 -0.389128 -0.689249 -0.350049 -0.384011 -0.324173 0.279237 0.160187 -0.688424 -0.348902 -0.334202 0.502954 -0.414211 -0.430404 0.250630 0.171411 0.196054 0.266836 0.235840 0.217619 0.176028 0.293722 0.199336 0.234439 0.211366 0.271256 0.205369 0.219530 0.216824 0.307373 0.309269 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 O N N N C C C C C C C C C C C -0.291046 -0.045639 -0.095405 -0.072607 0.071991 0.078879 0.069474 0.279237 0.160187 -0.043283 -0.077646 -0.128833 0.502954 -0.194682 -0.213579 0.00000 1.36729695e+00 -1.59299563e+00 -1.12927651e+00 2.36593779e+02 -1.81373123e-01 1.35757934e+02 -1.97623189e+01 5.51053410e-01 8.85210774e+01 -0.0002 0.0002 0.0006 1.9917 3.3754 10.4024 20.8366 29.0028 36.2345 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.6037 28.9755 36.1150 52.9032 79.5337 107.2938 128.1945 136.8554 161.5290 248.0874 253.9903 276.1051 303.2072 346.5667 364.4078 386.3344 390.5000 394.8401 410.1447 460.6419 488.0375 517.3280 535.3641 608.7380 635.2510 664.9752 686.1678 748.8735 756.0199 807.8222 811.0840 819.0898 841.4462 849.0828 896.7577 936.5743 983.3257 990.1507 1009.8277 1019.5978 1030.5462 1054.2649 1072.9650 1114.7390 1130.2311 1147.8637 1155.8965 1167.1649 1192.2079 1224.1233 1264.1131 1277.0224 1296.8653 1307.0027 1310.3925 1323.3949 1352.9786 1382.6918 1384.3895 1390.7622 1437.1416 1445.0995 1451.1402 1472.2922 1478.6903 1483.2963 1487.8566 1499.5527 1523.6345 1560.8030 1597.0105 1631.3240 1644.9764 2844.6378 2854.6533 2977.3433 2992.3934 3006.0116 3039.5478 3069.7161 3092.0991 3093.1049 3109.2376 3122.1597 3135.0007 3159.6219 3418.7848 3563.8310 3567.4600 3703.9108 3.9179 4.6243 2.0198 3.9444 3.0878 3.3853 2.8498 3.7940 3.0210 1.4624 2.1424 4.8824 3.5805 3.5237 3.7714 1.3645 2.7613 1.0425 2.8663 3.8635 1.8526 1.5938 3.4918 4.5857 6.7400 1.4104 3.6027 1.7824 4.4148 1.1698 1.4086 2.6781 1.7237 2.3430 1.8039 1.3995 1.3649 3.7060 2.4815 1.5027 3.5830 2.6704 1.7698 1.9839 1.2177 2.2977 3.3424 1.9185 1.1709 1.4247 1.2693 1.9090 1.1187 1.2981 1.4038 2.5419 1.3096 1.3008 4.5012 1.3283 2.4577 1.4426 1.1536 1.0694 1.0805 1.6090 1.1621 1.0868 3.0061 6.5947 6.8173 2.9799 1.4775 1.0718 1.0718 1.0375 1.0664 1.0865 1.0863 1.0977 1.0984 1.1002 1.0864 1.0893 1.0961 1.0950 1.0739 1.0452 1.0769 1.1040 0.0010 0.0023 0.0016 0.0065 0.0115 0.0230 0.0276 0.0419 0.0464 0.0530 0.0814 0.2193 0.1939 0.2494 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