Gaussian 09 GINC-KIMIK2022 CBGUSER 000059469 EM64L-G09RevD.01 27-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 176.13049999999993 0 1 AuxInfo=1/0/N:7,13,14,11,12,9,10,5,4,6,8,3,2,1/CRV:4.3,5.3,6.3,7.3,10.3,11.3/rA:32ONNCCC3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s4;s5;s4;s1s6;s6;s8;s9;s10s11;s3;s1;s4;s5;s5;s7;s7;s7;s2;s9;s10;s3;s11;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4599.inp" -scrdir="/scratch/" chk=000059469.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 000059469 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 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 1 15.9949146 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 1.0078250 0 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 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 1 2 2 2 3 3 4 4 4 5 5 5 6 6 7 7 7 8 9 9 10 10 11 11 12 13 13 13 14 14 14 8 14 3 4 21 13 24 5 7 15 6 16 17 8 9 18 19 20 10 11 22 12 23 12 25 26 27 28 29 30 31 32 1.3625 1.4261 1.4322 1.4659 1.0203 1.457 1.0203 1.5396 1.5288 1.0993 1.5099 1.0983 1.0999 1.3864 1.3867 1.0953 1.096 1.0937 1.395 1.3949 1.0863 1.3948 1.0844 1.3947 1.0861 1.0862 1.0956 1.0947 1.0958 1.0954 1.0953 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 3 3 4 2 2 13 2 2 2 5 5 7 4 4 4 6 6 16 5 5 8 4 4 4 18 18 19 1 1 6 6 6 11 8 8 12 9 9 12 10 10 11 3 3 3 27 27 28 1 1 1 30 30 31 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 4 21 21 13 24 24 5 7 15 7 15 15 6 16 17 16 17 17 8 9 9 18 19 20 19 20 20 6 10 10 11 22 22 12 23 23 12 25 25 11 26 26 27 28 29 28 29 29 30 31 32 31 32 32 117.0249 107.7571 109.3651 109.041 107.7648 109.5658 108.6249 109.5219 108.3409 109.1 112.5256 108.6038 108.6959 113.6049 110.8629 109.7557 110.5576 107.1975 104.3882 120.138 118.6616 121.2004 113.2929 111.5728 110.7148 107.9088 105.1016 107.908 121.3631 119.2389 119.398 119.3937 121.2622 119.3438 120.0023 124.1415 115.8562 120.0054 120.007 119.9876 120.0001 120.0724 119.9275 111.4016 109.2776 111.9521 107.3249 109.0407 107.6679 111.6549 111.6318 107.0684 112.4419 106.8389 106.8126 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 14 14 8 8 8 4 4 21 21 3 3 3 21 21 21 2 2 2 24 24 24 2 2 2 7 7 7 15 15 15 2 2 2 5 5 5 15 15 15 4 4 16 16 17 17 5 5 9 9 5 5 8 8 1 1 6 6 6 6 22 22 8 8 23 23 9 9 25 25 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 8 8 14 14 14 3 3 3 3 4 4 4 4 4 4 13 13 13 13 13 13 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 6 10 30 31 32 13 24 13 24 5 7 15 5 7 15 27 28 29 27 28 29 6 16 17 6 16 17 6 16 17 18 19 20 18 19 20 18 19 20 8 9 8 9 8 9 1 10 1 10 11 22 11 22 12 23 12 23 12 25 12 25 11 26 11 26 10 26 10 26 179.9984 -0.0032 63.4055 -63.4149 -179.9826 -178.3799 -60.3596 -59.9775 58.0428 175.8882 -61.0359 57.1393 57.2779 -179.6462 -61.471 -61.104 -179.5235 61.2915 -179.7287 61.8518 -57.3332 -158.3204 76.4645 -38.3345 81.117 -44.0981 -158.8971 -39.2646 -164.4797 80.7213 58.7513 -63.2695 176.5303 179.9907 57.9699 -62.2303 -59.6808 178.2984 58.0982 -90.0054 90.0135 35.3727 -144.6084 148.5692 -31.4119 -0.0001 -179.9985 179.9805 -0.0179 179.9948 -0.2103 0.0139 179.8088 -179.9766 0.0154 0.0218 -179.9862 -0.0139 179.9457 -179.8127 0.1469 -0.0221 -179.9918 179.9853 0.0156 0.0181 179.9879 -179.9415 0.0283 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 166 192 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= 7260 NPrTT= 36394 LenC2= 6685 LenP2D= 22269. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 6.55D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00292 0.00379 0.00569 0.00680 0.00827 0.00895 0.01213 0.01529 0.01619 0.02151 0.02157 0.02158 0.02159 0.02177 0.02188 0.02211 0.02239 0.02436 0.02520 0.04142 0.04221 0.05055 0.05420 0.05601 0.05735 0.05961 0.07067 0.07724 0.09344 0.09961 0.10701 0.12430 0.12551 0.12876 0.15208 0.15691 0.15930 0.15991 0.16000 0.16000 0.16000 0.16000 0.16006 0.16019 0.16037 0.16102 0.16287 0.16832 0.18478 0.20669 0.22008 0.22459 0.22562 0.22931 0.23565 0.24851 0.25042 0.29275 0.29675 0.30985 0.32033 0.33478 0.33831 0.33875 0.34071 0.34132 0.34162 0.34191 0.34200 0.34211 0.34234 0.34379 0.34543 0.35212 0.35258 0.35277 0.35827 0.36538 0.37490 0.39110 0.40859 0.42876 0.43458 0.44159 0.44382 0.46472 0.46790 0.47652 0.48775 0.54859 RFO step: Lambda=-1.07408009D-07. 1 2 3 0.00191708 0.00000179 0.00000000 0.00000159 0.00000140 0.00000140 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 A55 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 2.66112 2.76412 2.71011 2.81536 1.96288 2.78223 1.95640 2.94278 2.90490 2.11620 2.87090 2.08390 2.10031 2.69631 2.67263 2.08504 2.08627 2.08743 2.67779 2.67299 2.07395 2.67131 2.06783 2.66601 2.06949 2.07093 2.08278 2.09062 2.11020 2.09342 2.09311 2.07895 2.05565 1.98439 1.98064 1.94324 1.97861 1.98928 1.97196 1.86567 1.92197 1.93439 1.97038 1.88135 1.89016 1.97278 1.88858 1.88989 1.93042 1.89897 1.88068 2.12132 2.10864 2.05317 1.90653 1.92075 1.93137 1.90236 1.90525 1.89728 2.01775 2.15271 2.11272 2.12981 2.06586 2.08749 2.09062 2.10910 2.08346 2.08218 2.09929 2.10171 2.09784 2.08489 2.10045 1.89854 1.89568 1.99839 1.89674 1.88189 1.89052 1.94490 1.94439 1.83447 1.91104 1.91414 1.91349 -3.13986 -0.00064 1.07146 -1.06855 -3.13962 2.57907 -1.41555 -1.45951 0.82905 2.97888 -1.15797 0.93315 0.71532 2.86166 -1.33040 -1.01421 -3.07587 1.09205 2.97187 0.91021 -1.20505 -3.03614 1.10296 -0.93097 1.13112 -1.01297 -3.04690 -0.95575 -3.09984 1.14942 0.94897 -1.13893 3.04699 3.03265 0.94475 -1.15251 -1.16876 3.02653 0.92926 -1.80488 1.32504 0.31577 -2.83749 2.37831 -0.77495 -0.01758 3.12633 3.13533 -0.00395 -3.12443 0.02352 0.00594 -3.12930 -3.13992 0.00020 -0.00083 3.13929 -0.00308 -3.14071 3.13208 -0.00555 0.00384 -3.14156 -3.13631 0.00148 -0.00194 -3.13969 3.13569 -0.00207 -0.00001 0.00001 0.00001 -0.00004 0.00001 -0.00005 -0.00002 0.00004 -0.00001 0.00002 -0.00006 -0.00002 -0.00002 0.00002 -0.00002 -0.00003 0.00002 -0.00003 -0.00005 -0.00003 0.00000 -0.00003 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00004 0.00003 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00002 0.00000 0.00001 -0.00002 -0.00001 0.00000 -0.00003 0.00001 -0.00002 0.00000 0.00003 0.00000 0.00000 0.00003 -0.00003 0.00000 -0.00001 -0.00002 -0.00001 0.00003 0.00001 0.00001 -0.00003 0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00003 0.00003 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00002 0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00002 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00039 -0.00020 0.00010 -0.00017 0.00007 -0.00012 0.00001 0.00014 -0.00011 -0.00003 0.00000 0.00010 0.00001 -0.00004 0.00002 -0.00004 -0.00004 -0.00002 0.00004 -0.00004 0.00000 -0.00002 -0.00002 0.00001 0.00001 -0.00005 0.00007 0.00005 0.00004 -0.00005 -0.00008 0.00008 0.00016 0.00004 0.00010 0.00020 0.00024 0.00003 0.00008 0.00021 0.00004 -0.00031 -0.00005 -0.00019 -0.00001 -0.00017 0.00001 0.00015 0.00023 0.00006 0.00008 -0.00014 -0.00007 -0.00007 -0.00013 -0.00010 0.00039 -0.00002 -0.00007 -0.00001 0.00008 0.00008 -0.00015 0.00006 -0.00001 -0.00025 0.00026 -0.00001 0.00001 0.00000 0.00000 -0.00004 0.00004 -0.00007 0.00005 0.00010 0.00014 -0.00009 -0.00012 -0.00002 0.00004 -0.00003 -0.00020 0.00014 0.00009 -0.00069 -0.00042 0.00012 0.00037 0.00026 -0.00052 0.00015 -0.00021 0.00045 0.00044 0.00055 0.00067 0.00008 0.00019 0.00032 0.00011 -0.00004 0.00001 -0.00052 -0.00068 -0.00063 -0.00057 -0.00045 -0.00062 -0.00072 -0.00060 -0.00077 -0.00047 -0.00035 -0.00052 0.00053 0.00074 0.00089 0.00064 0.00085 0.00101 0.00025 0.00046 0.00061 0.00084 0.00061 0.00070 0.00047 0.00107 0.00085 -0.00006 -0.00032 0.00016 -0.00010 0.00021 0.00020 0.00000 -0.00001 -0.00017 -0.00006 0.00012 0.00023 0.00010 0.00001 0.00011 0.00002 -0.00002 0.00011 -0.00013 0.00001 -0.00008 -0.00022 0.00000 -0.00014 -0.00001 0.00001 0.00006 -0.00007 -0.00006 -0.00008 -0.00013 0.00034 0.00000 0.00001 -0.00011 -0.00002 -0.00006 -0.00003 -0.00004 -0.00007 0.00005 -0.00008 -0.00007 -0.00005 -0.00001 -0.00003 -0.00001 -0.00004 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 -0.00004 -0.00002 -0.00002 0.00000 0.00032 0.00000 0.00008 0.00029 0.00019 0.00010 0.00013 0.00001 0.00002 -0.00001 -0.00007 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-0.00007 0.00022 0.00000 0.00015 -0.00023 -0.00006 -0.00006 0.00008 -0.00003 -0.00010 0.00006 -0.00012 -0.00011 -0.00007 0.00003 -0.00007 -0.00002 -0.00005 -0.00003 -0.00001 0.00001 -0.00005 0.00006 0.00002 0.00002 -0.00007 -0.00008 0.00041 0.00017 0.00013 0.00039 0.00040 0.00035 0.00016 0.00010 0.00023 0.00003 -0.00037 -0.00014 -0.00016 0.00005 -0.00031 0.00004 0.00022 0.00017 0.00003 0.00013 -0.00017 0.00005 -0.00019 -0.00013 -0.00022 0.00047 0.00002 -0.00002 -0.00009 0.00011 0.00007 -0.00011 0.00004 -0.00001 -0.00027 0.00028 0.00004 -0.00002 -0.00002 -0.00004 0.00000 0.00004 0.00014 0.00018 0.00000 0.00011 -0.00019 -0.00023 0.00001 0.00000 -0.00003 -0.00016 0.00010 0.00009 -0.00112 -0.00107 0.00075 0.00095 0.00085 -0.00132 -0.00004 -0.00061 0.00067 0.00090 0.00109 0.00113 0.00019 0.00038 0.00042 -0.00002 -0.00033 -0.00017 -0.00131 -0.00162 -0.00146 -0.00070 -0.00068 -0.00074 -0.00095 -0.00092 -0.00099 -0.00054 -0.00052 -0.00059 0.00105 0.00140 0.00158 0.00134 0.00169 0.00187 0.00080 0.00115 0.00133 0.00134 0.00103 0.00131 0.00101 0.00168 0.00138 -0.00042 -0.00048 -0.00013 -0.00019 0.00036 0.00038 0.00007 0.00009 0.00011 0.00014 0.00017 0.00020 0.00007 0.00008 0.00005 0.00006 -0.00003 0.00006 -0.00005 0.00004 -0.00009 -0.00018 -0.00011 -0.00020 2.66109 2.76411 2.70978 2.81509 1.96292 2.78197 1.95633 2.94301 2.90490 2.11635 2.87068 2.08384 2.10025 2.69639 2.67260 2.08494 2.08634 2.08731 2.67768 2.67291 2.07397 2.67124 2.06781 2.66596 2.06945 2.07092 2.08278 2.09057 2.11027 2.09344 2.09313 2.07887 2.05557 1.98480 1.98081 1.94336 1.97900 1.98968 1.97231 1.86583 1.92206 1.93462 1.97041 1.88097 1.89002 1.97262 1.88863 1.88958 1.93046 1.89918 1.88085 2.12135 2.10877 2.05300 1.90658 1.92056 1.93124 1.90214 1.90573 1.89729 2.01772 2.15263 2.11284 2.12988 2.06576 2.08753 2.09061 2.10882 2.08375 2.08221 2.09927 2.10169 2.09781 2.08489 2.10049 1.89868 1.89586 1.99839 1.89685 1.88170 1.89029 1.94490 1.94439 1.83445 1.91088 1.91423 1.91358 -3.14098 -0.00171 1.07221 -1.06760 -3.13877 2.57775 -1.41559 -1.46012 0.82972 2.97977 -1.15688 0.93428 0.71551 2.86204 -1.32999 -1.01423 -3.07620 1.09189 2.97056 0.90859 -1.20651 -3.03684 1.10228 -0.93172 1.13017 -1.01389 -3.04789 -0.95629 -3.10035 1.14883 0.95002 -1.13753 3.04857 3.03399 0.94644 -1.15064 -1.16796 3.02767 0.93059 -1.80355 1.32607 0.31708 -2.83648 2.37999 -0.77358 -0.01800 3.12585 3.13520 -0.00414 -3.12407 0.02390 0.00601 -3.12921 -3.13981 0.00034 -0.00066 3.13949 -0.00301 -3.14062 3.13213 -0.00549 0.00381 -3.14149 -3.13636 0.00152 -0.00203 -3.13987 3.13558 -0.00227 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000058 0.000016 0.006783 0.001917 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.482702e-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 1 2 2 2 3 3 4 4 4 5 5 5 6 6 7 7 7 8 9 9 10 10 11 11 12 13 13 13 14 14 14 8 14 3 4 21 13 24 5 7 15 6 16 17 8 9 18 19 20 10 11 22 12 23 12 25 26 27 28 29 30 31 32 1.4082 1.4627 1.4341 1.4898 1.0387 1.4723 1.0353 1.5573 1.5372 1.1198 1.5192 1.1028 1.1114 1.4268 1.4143 1.1034 1.104 1.1046 1.417 1.4145 1.0975 1.4136 1.0942 1.4108 1.0951 1.0959 1.1022 1.1063 1.1167 1.1078 1.1076 1.1001 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 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 8 3 3 4 2 2 13 2 2 2 5 5 7 4 4 4 6 6 16 5 5 8 4 4 4 18 18 19 1 1 6 6 6 11 8 8 12 9 9 12 10 10 11 3 3 3 27 27 28 1 1 1 30 30 31 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 4 21 21 13 24 24 5 7 15 7 15 15 6 16 17 16 17 17 8 9 9 18 19 20 19 20 20 6 10 10 11 22 22 12 23 23 12 25 25 11 26 26 27 28 29 28 29 29 30 31 32 31 32 32 117.7801 113.6969 113.4825 111.3393 113.3658 113.9776 112.9852 106.8953 110.1207 110.8321 112.8946 107.7932 108.2984 113.0319 108.2074 108.2824 110.605 108.8027 107.7549 121.5428 120.816 117.638 109.2362 110.0508 110.6594 108.997 109.1629 108.7059 115.6083 123.3413 121.0502 122.0294 118.3653 119.6044 119.7839 120.8423 119.3737 119.2999 120.2807 120.419 120.1976 119.4553 120.3467 108.7783 108.6143 114.4995 108.6749 107.8243 108.3188 111.4343 111.4053 105.1076 109.4943 109.672 109.6349 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 14 14 8 8 8 4 4 21 21 3 3 3 21 21 21 2 2 2 24 24 24 2 2 2 7 7 7 15 15 15 2 2 2 5 5 5 15 15 15 4 4 16 16 17 17 5 5 9 9 5 5 8 8 1 1 6 6 6 6 22 22 8 8 23 23 9 9 25 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 8 8 14 14 14 3 3 3 3 4 4 4 4 4 4 13 13 13 13 13 13 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 6 10 30 31 32 13 24 13 24 5 7 15 5 7 15 27 28 29 27 28 29 6 16 17 6 16 17 6 16 17 18 19 20 18 19 20 18 19 20 8 9 8 9 8 9 1 10 1 10 11 22 11 22 12 23 12 23 12 25 12 25 11 26 11 26 10 26 10 -179.9006 -0.0368 61.39 -61.2232 -179.8869 147.77 -81.1051 -83.6238 47.5011 170.677 -66.347 53.4654 40.9851 163.9611 -76.2265 -58.1099 -176.2344 62.5701 170.2756 52.1512 -69.0443 -173.9581 63.1948 -53.3408 64.8083 -58.0387 -174.5744 -54.7605 -177.6075 65.8568 54.372 -65.2561 174.5795 173.7583 54.1302 -66.0342 -66.9648 173.4072 53.2427 -103.4123 75.9193 18.0921 -162.5763 136.2671 -44.4014 -1.007 179.1258 179.641 -0.2262 -179.0166 1.3476 0.3403 -179.2955 -179.9043 0.0116 -0.0477 179.8683 -0.1764 -179.9494 179.455 -0.318 0.22 -179.9979 -179.6973 0.0848 -0.1111 -179.8912 179.6616 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 176.13049999999993 AuxInfo=1/0/N:7,13,14,11,12,9,10,5,4,6,8,3,2,1/CRV:4.3,5.3,6.3,7.3,10.3,11.3/rA:32ONNCCC3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s4;s5;s4;s1s6;s6;s8;s9;s10s11;s3;s1;s4;s5;s5;s7;s7;s7;s2;s9;s10;s3;s11;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.777861 0.000000 5.699170 1.432193 0.000000 3.528922 1.465878 2.341056 0.000000 2.857223 2.455119 3.709064 1.539627 0.000000 2.396865 3.783424 4.853915 2.551878 1.509924 0.000000 3.164669 2.428230 2.780526 1.528776 2.551671 3.279856 0.000000 1.362515 4.725686 5.697168 3.375652 2.510814 1.386429 3.513278 0.000000 3.665897 4.432899 5.420615 3.356278 2.492282 1.386732 4.353378 2.416021 0.000000 2.378887 5.993297 6.887935 4.601281 3.789591 2.401416 4.718793 1.394956 2.789702 0.000000 4.152153 5.765223 6.660997 4.587058 3.777285 2.401555 5.373554 2.789720 1.394876 2.415830 0.000000 3.653913 6.432139 7.307512 5.098537 4.282821 2.772979 5.525716 2.416048 2.415941 1.394823 1.394736 0.000000 6.960319 2.333924 1.456953 3.625803 4.786919 6.065934 4.110666 6.991182 6.564368 8.222517 7.862822 8.607187 0.000000 1.426142 6.117236 6.932579 4.861036 4.283046 3.672579 4.238758 2.378269 4.792587 2.692416 4.955847 4.086736 8.214917 0.000000 4.004877 2.100409 2.553463 1.099261 2.158398 2.644304 2.150092 3.552902 3.056821 4.550383 4.174592 4.807149 3.894220 5.272501 0.000000 2.559530 2.856154 4.149718 2.186544 1.098251 2.156532 2.701517 2.683493 3.336965 4.045240 4.505251 4.786586 5.116133 3.922131 3.066575 0.000000 3.831802 2.550052 3.903642 2.173733 1.099927 2.114662 3.468252 3.331498 2.579466 4.475555 3.947803 4.719438 4.740796 5.243731 2.631792 1.736764 0.000000 4.147398 2.714309 2.464968 2.204778 3.522394 4.239362 1.095280 4.486773 5.175263 5.592281 6.158345 6.338106 3.768613 5.081713 2.528716 3.745567 4.332155 0.000000 3.122923 2.725011 3.235448 2.184160 2.807535 3.718386 1.096014 3.808156 4.948335 5.100946 6.000204 6.063829 4.336742 4.117354 3.076025 2.512267 3.690311 1.771768 0.000000 2.540889 3.387329 3.748828 2.171699 2.826797 3.029604 1.093730 2.899995 4.121137 3.939857 4.908727 4.833848 5.137962 3.441948 2.479674 3.007737 3.874151 1.737839 1.770507 0.000000 5.302510 1.020328 2.015277 2.041023 2.621823 3.889245 3.321551 5.036720 4.263025 6.236230 5.629867 6.484886 2.534099 6.699821 2.389806 3.176692 2.287347 3.655728 3.658384 4.174270 0.000000 4.553875 4.197178 5.162595 3.418173 2.703888 2.160215 4.685349 3.404814 1.086284 3.875930 2.147269 3.395850 6.153711 5.775561 3.028456 3.659929 2.391002 5.415668 5.310880 4.671889 3.794415 0.000000 2.684967 6.858432 7.701831 5.447905 4.701549 3.411383 5.323100 2.195436 3.872100 1.084441 3.368781 2.107339 9.062376 2.388722 5.444655 4.805650 5.456460 6.152841 5.615132 4.431032 7.187304 4.957952 0.000000 5.961136 2.017668 1.020323 2.545255 3.947672 4.861071 3.139163 5.765184 5.209220 6.824732 6.362068 7.084992 2.028128 7.187928 2.297541 4.605621 4.111900 2.761251 3.849990 3.919335 2.309264 4.882989 7.671862 0.000000 5.238233 6.456975 7.294733 5.385613 4.645281 3.387387 6.286367 3.875809 2.154194 3.399981 1.086090 2.153861 8.430433 6.010758 4.848175 5.441241 4.641464 7.004176 6.970014 5.865907 6.194214 2.470376 4.254312 6.892032 0.000000 4.530835 7.494033 8.323230 6.149582 5.368985 3.859157 6.517202 3.400847 3.399756 2.154915 2.153296 1.086179 9.637240 4.707585 5.797424 5.853070 5.782347 7.284269 7.067769 5.754862 7.535815 4.290336 2.412307 8.049213 2.479476 0.000000 7.014464 2.610999 2.118490 3.969728 4.969578 6.370635 4.288623 7.214118 7.023895 8.523744 8.363327 9.033544 1.095602 8.233891 4.491977 5.066128 4.933736 4.033919 4.232731 5.373687 2.921253 6.678760 9.319189 2.951556 9.006848 10.092643 0.000000 7.734763 3.291346 2.091435 4.426282 5.720549 6.917307 4.713704 7.787690 7.385549 8.973734 8.627057 9.349733 1.094670 8.925915 4.551855 6.080613 5.746199 4.139106 5.001052 5.687778 3.540384 6.982519 9.780715 2.378569 9.164950 10.349039 1.764353 0.000000 7.396095 2.620669 2.125356 3.961988 4.927771 6.181627 4.774499 7.261990 6.486336 8.454477 7.798361 8.690061 1.095795 8.725848 4.117421 5.358726 4.642838 4.579519 5.057882 5.764541 2.367950 5.910772 9.370758 2.390372 8.256377 9.711537 1.784503 1.768385 0.000000 2.094477 6.851812 7.787441 5.615942 4.789509 4.032000 5.181176 2.720886 5.011607 2.704115 5.002371 4.015265 9.037201 1.095433 6.021360 4.385691 5.623354 6.087351 5.027034 4.434657 7.334485 6.025758 2.210377 8.039876 6.007825 4.502397 9.034668 9.808596 9.472161 0.000000 2.094118 6.483896 7.131647 5.137707 4.789059 4.031615 4.407920 2.720561 5.011418 2.704014 5.002335 4.015390 8.491741 1.095329 5.363554 4.625814 5.797626 5.097334 4.485716 3.435281 7.097942 6.024578 2.210320 7.270463 6.007604 4.502560 8.613533 9.108214 9.039478 1.820935 0.000000 2.037071 6.300209 7.055262 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2.746476 4.686767 4.150395 3.266431 4.301872 4.478486 2.394155 5.055341 8.473419 0.000000 5.328502 6.618018 7.442330 5.323988 4.733190 3.461303 5.871343 3.922204 2.182253 3.443060 1.095126 2.180404 8.863000 6.197108 4.765963 5.587484 4.833031 6.611119 6.525764 5.211173 6.633008 2.508873 4.340534 7.338558 0.000000 4.653841 7.651772 8.608304 6.232496 5.470102 3.951019 6.286248 3.438972 3.436161 2.173199 2.180266 1.095890 9.917138 4.929713 6.027982 5.956509 5.924880 7.152794 6.640715 5.415957 7.844340 4.343757 2.489226 8.772954 2.518955 0.000000 6.376658 2.666598 2.104071 3.794198 4.865349 6.190235 3.775043 6.855249 7.072546 8.174477 8.358112 8.841560 1.102159 7.425877 4.453389 4.693622 5.178664 3.325787 3.647368 4.856779 3.291548 6.913674 8.820149 2.989432 9.106834 9.888976 0.000000 7.684570 3.364407 2.105084 4.481406 5.777324 7.038892 4.645914 7.911336 7.637584 9.152449 8.914066 9.597186 1.106307 8.834790 4.739129 5.901259 5.929959 3.941507 4.890650 5.629834 3.852687 7.263740 9.904373 2.398516 9.497530 10.620161 1.794303 0.000000 7.228523 2.793552 2.185895 4.241090 5.153411 6.598374 4.808260 7.524859 7.288344 8.867276 8.665279 9.368556 1.116671 8.440971 4.699311 5.135222 5.078674 4.487767 4.870578 5.879561 2.868214 6.890869 9.642591 2.592689 9.296778 10.444585 1.793090 1.802065 0.000000 2.133308 6.838492 8.052678 5.854960 4.825549 4.111282 5.531547 2.784800 5.114243 2.858972 5.171921 4.205419 8.839351 1.107792 6.490090 4.326920 5.564837 6.555491 5.027180 5.130884 7.115496 6.118612 2.344433 8.711216 6.198688 4.717461 8.349812 9.753514 9.244002 0.000000 2.132824 6.499792 7.493814 5.399064 4.818197 4.110947 4.648063 2.783102 5.116064 2.856784 5.172630 4.203925 8.294155 1.107627 5.984790 4.445356 5.791108 5.532497 4.186640 4.074278 7.021415 6.124081 2.342335 8.180694 6.200908 4.715865 7.751241 9.076407 8.894399 1.809139 0.000000 2.046610 6.149268 7.251478 5.390418 4.670331 4.445357 4.795027 3.333861 5.716725 3.944283 6.108167 5.353152 7.809500 1.100131 6.232170 3.923431 5.547221 5.699204 4.010129 4.626056 6.575287 6.606239 3.640850 8.058566 7.194858 6.027354 7.153446 8.695912 8.252948 1.804997 1.804450 0.000000 1.1995796 0.3355668 0.2821806 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= 173 173 174 174 174 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 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= 7260 NPrTT= 36394 LenC2= 6658 LenP2D= 22107. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 7.10D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 173 174 174 174 174 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -613.515431454022 -613.610607920275 -0.095176466253 -613.783544847023 -0.172936926748 -613.783825049551 -0.000280202528 -613.791668371822 -0.007843322271 -613.792186887282 -0.000518515460 -613.792196958068 -0.000010070785 -613.792199508485 -0.000002550417 -613.792311891917 -0.000112383432 -613.792312053173 -0.000000161256 -613.792312102719 -0.000000049546 -613.792312190388 -0.000000087669 -613.792312195778 -0.000000005389 -613.792312195866 -0.000000000089 -613.792312195877 -0.000000000011 -613.792312195898 -0.000000000021 -613.792312196 16 6.117098877193e+02 -3.240751423168e+03 1.109763891339e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199858. IVT= 113654 IEndB= 113654 NGot= 939524096 MDV= 818096767 LenX= 818096767 LenY= 818065350 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.14321259e-01 4.32307124e-01 3.18126240e-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 8 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 1 0.028759576 -0.015312495 -0.013882352 -0.005699346 -0.011704961 -0.003359163 0.015857981 -0.009027919 -0.006404126 -0.003487958 -0.018059754 -0.005493409 -0.000483906 0.001003443 -0.008123028 0.039083185 -0.005537761 -0.015164135 -0.007871819 -0.006122496 0.010419980 -0.028988446 0.001920299 0.011471562 -0.008527875 0.008371155 0.004635606 -0.020341415 0.007461677 0.008321400 -0.006099239 0.016829793 0.003768137 -0.005218783 0.004978523 0.002336292 0.011785253 -0.006761100 0.006206194 -0.000106176 -0.020819196 -0.001358020 -0.005978717 0.009082562 0.010582018 0.002503649 -0.006827982 0.001951989 0.004652711 0.006782415 -0.001313290 0.007891383 0.003913872 -0.000503910 0.000821973 -0.001169728 -0.005230575 -0.008946434 -0.000729487 -0.000640320 -0.000601819 0.017567379 -0.013339668 0.006098461 0.002240783 -0.002960812 -0.000421187 -0.007067727 -0.000304304 -0.003471260 0.010103555 0.018144685 -0.002126979 0.006417186 0.000965498 -0.006015593 0.000897749 0.002254135 -0.002798045 -0.002821661 -0.003153343 0.004863082 0.000100115 0.005750662 0.004362925 0.011998551 -0.009320600 -0.008961393 0.002589773 -0.000404758 -0.006317795 0.002343472 0.006514455 0.005784005 -0.002640037 -0.002366800 0.039083185 0.009783154 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -613.814903045621 -613.814916831017 -0.000013785396 -613.814916532157 0.000000298860 -613.814917072593 -0.000000540435 -613.814917077720 -0.000000005128 -613.814917083925 -0.000000006205 -613.814917084144 -0.000000000219 -613.814917084131 0.000000000013 -613.814917084138 -0.000000000008 -613.814917084 9 6.106608769401e+02 -3.208487582493e+03 1.094444461355e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199858. IVT= 113654 IEndB= 113654 NGot= 939524096 MDV= 818096767 LenX= 818096767 LenY= 818065350 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= 15576 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 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 -18.787275 -13.997167 -13.994058 -9.957526 -9.948192 -9.916036 -9.906824 -9.902059 -9.901973 -9.901042 -9.898262 -9.895221 -9.886786 -9.854505 -0.962650 -0.872052 -0.771805 -0.739242 -0.693960 -0.674223 -0.647339 -0.627718 -0.601040 -0.574857 -0.539601 -0.524014 -0.498943 -0.471451 -0.457907 -0.431225 -0.419454 -0.413339 -0.407886 -0.398680 -0.393972 -0.376741 -0.364810 -0.356313 -0.346771 -0.335623 -0.328785 -0.321612 -0.312164 -0.307558 -0.298874 -0.285534 -0.279122 -0.270845 -0.268405 -0.215434 -0.186194 -0.176154 -0.159975 -0.032457 -0.019721 0.045059 0.067465 0.084891 0.091339 0.101720 0.104893 0.117389 0.127182 0.128872 0.135997 0.137759 0.149461 0.157687 0.160501 0.166431 0.170438 0.172418 0.174084 0.182494 0.186549 0.195645 0.200872 0.208220 0.213820 0.221112 0.228846 0.237011 0.239644 0.249876 0.259683 0.261945 0.268985 0.281404 0.292949 0.302251 0.304548 0.311466 0.318401 0.330676 0.348386 0.352738 0.361103 0.365618 0.376116 0.378545 0.390103 0.395114 0.403095 0.413418 0.430887 0.434427 0.442533 0.454295 0.470511 0.481703 0.494183 0.509838 0.526395 0.534339 0.554620 0.575082 0.585796 0.615472 0.619144 0.635012 0.643584 0.668328 0.700252 0.726376 0.736131 0.764218 0.783591 0.807135 0.817412 0.848046 0.866276 0.894116 0.921793 0.924222 0.940962 0.953008 0.965226 0.987396 1.018302 1.026944 1.047612 1.055114 1.065356 1.073425 1.083129 1.100021 1.110066 1.114854 1.129913 1.160237 1.170081 1.177373 1.208076 1.227987 1.264116 1.311408 1.346870 1.392075 1.447893 1.484209 1.557232 1.805806 22.328242 22.515214 22.540476 22.556644 22.573563 22.587607 22.670776 22.675701 22.678819 22.713021 22.790677 31.456138 31.515955 41.572555 29.116368 22.050868 22.049945 15.955943 15.958305 15.960363 15.954826 15.958606 15.955847 15.954565 15.954805 15.955862 15.956133 15.956276 2.533448 1.886526 1.530232 1.625872 1.620345 1.677565 1.597686 1.608365 1.438938 1.558115 1.454611 1.607492 1.380588 1.365563 1.396426 1.274074 1.314917 1.226031 1.190884 1.330613 1.167051 1.191111 1.353967 1.178332 1.184381 1.180930 1.126035 1.159482 1.461024 1.359940 1.294243 1.294258 1.329709 1.474390 1.920221 1.194115 1.668549 1.701751 1.733944 1.410554 1.587785 1.871468 1.200686 1.739920 1.157132 1.563232 1.445193 1.240597 1.167200 1.196760 1.176417 1.154292 1.120419 1.357706 1.117536 1.337105 1.319526 1.470760 1.458699 1.235986 1.243625 1.444912 1.511433 1.182431 1.532032 1.304015 1.427327 1.143115 1.379126 1.296363 1.389052 1.317970 1.441289 1.305359 1.593125 1.278762 1.709700 1.645562 1.805540 1.515311 1.678509 1.640864 1.792820 1.728083 1.979593 1.589268 1.851580 1.896003 1.985211 1.739627 2.165371 1.932541 2.022007 2.358499 2.347338 2.011773 1.976949 1.927185 2.199039 1.798332 2.080404 2.175064 1.834228 2.803272 2.073516 2.730565 1.929421 1.969953 2.319761 2.447859 2.366358 2.363474 2.482029 2.480463 2.614742 2.796730 2.943344 3.090636 2.922688 2.947005 2.925412 2.893999 2.955257 2.853412 3.021335 2.792068 2.677232 2.579025 2.778419 2.586550 2.608582 2.681203 2.641220 2.749127 2.573881 2.804150 2.704253 2.722534 2.800583 2.706349 2.860948 2.946928 3.275722 2.965841 3.228873 3.072045 3.430103 5.438580 57.408463 57.392358 57.409448 57.396107 57.410200 57.406125 57.387814 57.400233 57.386309 57.393422 57.383102 80.090153 80.053569 105.841027 6.106608769401D+02 PT1630S 2017-05-27T10:28:32.000+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 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 H -0.243673 -0.262199 -0.245826 -0.078482 -0.581884 0.376376 -0.701582 0.194542 -0.402806 -0.390822 -0.255298 -0.267619 -0.651569 -0.568252 0.203206 0.251499 0.189440 0.248677 0.220578 0.218805 0.214522 0.243370 0.246621 0.234423 0.227486 0.227984 0.253121 0.223391 0.178855 0.224223 0.222319 0.250572 0.00000 -9.91604 -9.90682 -9.90206 -9.90197 -9.90104 -9.89826 -9.89522 -9.88679 -9.85451 -0.96265 -0.87205 -0.77181 -0.73924 -0.69396 -0.67422 -0.64734 -0.62772 -0.60104 -0.57486 -0.53960 -0.52401 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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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13232 0.85937 0.94312 0.90690 1.17815 0.96640 1.28643 0.38131 0.16005 0.46323 1.15946 0.83090 0.83934 0.80170 0.86155 1.21615 0.92112 0.08680 0.44076 0.15931 1.15939 0.83105 0.83971 0.74066 0.88505 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-0.000015018 -0.000012894 0.000003665 -0.000004499 -0.000045638 0.000006641 0.000011812 0.000000045 0.000008179 0.000001853 -0.000002596 0.000024044 -0.000010259 -0.000012772 -0.000003688 -0.000032172 0.000019601 0.000004648 -0.000006527 -0.000005803 0.000007724 -0.000000013 -0.000000530 0.000006699 -0.000000909 -0.000009665 0.000006462 -0.000000905 -0.000022802 0.000007564 -0.000010753 0.000000120 -0.000003374 0.000008116 -0.000000252 -0.000012660 0.000009613 -0.000007725 -0.000006187 0.000023753 0.000003406 176.13049999999993 AuxInfo=1/0/N:7,13,14,11,12,9,10,5,4,6,8,3,2,1/CRV:4.3,5.3,6.3,7.3,10.3,11.3/rA:32ONNCCC3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s4;s5;s4;s1s6;s6;s8;s9;s10s11;s3;s1;s4;s5;s5;s7;s7;s7;s2;s9;s10;s3;s11;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000059469 EM64L-G09RevD.01 27-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C11H18N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 176.13049999999993 0 1 AuxInfo=1/0/N:7,13,14,11,12,9,10,5,4,6,8,3,2,1/CRV:4.3,5.3,6.3,7.3,10.3,11.3/rA:32ONNCCC3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s4;s5;s4;s1s6;s6;s8;s9;s10s11;s3;s1;s4;s5;s5;s7;s7;s7;s2;s9;s10;s3;s11;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5196.inp" -scrdir="/scratch/" chk=000059469-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 000059469 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 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 1 15.9949146 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 1.0078250 0 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 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| 0.000317 0.000066 0.083592 0.030605 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.023672e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 889.5673351372 176 408 176 53 53 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 0 176.13049999999993 AuxInfo=1/0/N:7,13,14,11,12,9,10,5,4,6,8,3,2,1/CRV:4.3,5.3,6.3,7.3,10.3,11.3/rA:32ONNCCC3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s4;s5;s4;s1s6;s6;s8;s9;s10s11;s3;s1;s4;s5;s5;s7;s7;s7;s2;s9;s10;s3;s11;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.736849 0.000000 5.930296 1.434132 0.000000 3.731449 1.489826 2.448206 0.000000 2.830431 2.448088 3.761749 1.557254 0.000000 2.399112 3.825052 4.988533 2.565984 1.519217 0.000000 3.482487 2.481576 3.003498 1.537207 2.578879 3.136127 0.000000 1.408201 4.808340 5.970431 3.550501 2.571344 1.426827 3.576355 0.000000 3.689013 4.554465 5.543035 3.289645 2.551402 1.414294 4.020290 2.430690 0.000000 2.486867 6.112836 7.196755 4.761463 3.874339 2.475783 4.683303 1.417028 2.814055 0.000000 4.233701 5.914127 6.843398 4.570089 3.863774 2.474456 5.033744 2.827106 1.414484 2.448422 0.000000 3.761162 6.575185 7.570333 5.173249 4.374226 2.855150 5.306806 2.448719 2.438086 1.413594 1.410792 0.000000 6.782348 2.428824 1.472292 3.695240 4.851901 6.196524 4.005543 7.060043 6.894502 8.357181 8.216023 8.864830 0.000000 1.462710 6.080501 7.211236 5.105381 4.292072 3.739837 4.593772 2.458171 4.888375 2.870896 5.124331 4.284225 7.961051 0.000000 4.432025 2.158771 2.693892 1.119847 2.178279 2.755101 2.167489 3.916718 2.970058 4.913749 4.194075 5.021774 4.130083 5.801215 0.000000 2.381450 2.689591 4.073573 2.171232 1.102753 2.168699 2.789525 2.683311 3.443786 4.090746 4.631217 4.881200 4.894217 3.759694 3.082519 0.000000 3.733332 2.611481 3.921516 2.178585 1.111436 2.152153 3.516300 3.364408 2.743435 4.554292 4.116278 4.849210 4.986378 5.176460 2.526697 1.788535 0.000000 4.548999 2.677309 2.627040 2.167485 3.520978 4.153514 1.103354 4.647393 4.876332 5.679652 5.869900 6.215414 3.521117 5.573299 2.534128 3.762591 4.325437 0.000000 3.058213 2.777450 3.462852 2.178426 2.783569 3.445661 1.104007 3.586563 4.591424 4.787506 5.586237 5.661293 4.146294 4.028186 3.088275 2.540096 3.773066 1.797013 0.000000 3.235435 3.443091 3.967169 2.186632 2.887320 2.868844 1.104618 3.084933 3.610200 3.947539 4.374756 4.511948 5.060467 4.223301 2.464782 3.225662 3.895184 1.799365 1.794779 0.000000 5.086699 1.038713 2.079139 2.103509 2.522685 3.963687 3.383398 5.076119 4.579164 6.379284 5.989100 6.758969 2.891822 6.481970 2.585409 2.800564 2.232104 3.687357 3.637142 4.248556 0.000000 4.559670 4.309034 5.180628 3.242608 2.735188 2.163225 4.271639 3.423299 1.097485 3.911506 2.176926 3.432055 6.569941 5.855537 2.677299 3.773218 2.577821 4.982374 4.968871 4.047250 4.191156 0.000000 2.762185 6.943246 8.023700 5.624189 4.759145 3.469777 5.342646 2.189803 3.908257 1.094248 3.434641 2.170961 9.107411 2.547145 5.868456 4.793682 5.496007 6.319618 5.293076 4.574077 7.261924 5.005696 0.000000 6.580166 2.082131 1.035282 2.894304 4.173778 5.297419 3.660389 6.425416 5.599176 7.570920 6.877973 7.761911 2.104725 7.919479 2.746476 4.686766 4.150394 3.266431 4.301872 4.478485 2.394155 5.055341 8.473419 0.000000 5.328502 6.618018 7.442330 5.323988 4.733190 3.461302 5.871343 3.922205 2.182253 3.443060 1.095126 2.180404 8.863000 6.197108 4.765962 5.587484 4.833031 6.611119 6.525765 5.211172 6.633008 2.508872 4.340534 7.338558 0.000000 4.653840 7.651772 8.608304 6.232495 5.470102 3.951019 6.286248 3.438973 3.436161 2.173199 2.180266 1.095890 9.917138 4.929714 6.027981 5.956509 5.924881 7.152794 6.640716 5.415956 7.844340 4.343757 2.489227 8.772953 2.518955 0.000000 6.376658 2.666597 2.104071 3.794198 4.865349 6.190235 3.775043 6.855248 7.072546 8.174476 8.358111 8.841560 1.102158 7.425877 4.453388 4.693621 5.178663 3.325787 3.647368 4.856778 3.291547 6.913674 8.820148 2.989431 9.106833 9.888975 0.000000 7.684570 3.364407 2.105084 4.481406 5.777324 7.038893 4.645915 7.911336 7.637584 9.152449 8.914066 9.597186 1.106308 8.834790 4.739130 5.901260 5.929959 3.941507 4.890650 5.629834 3.852687 7.263740 9.904372 2.398516 9.497530 10.620161 1.794303 0.000000 7.228523 2.793552 2.185895 4.241090 5.153411 6.598374 4.808259 7.524858 7.288344 8.867275 8.665279 9.368556 1.116671 8.440971 4.699311 5.135221 5.078673 4.487767 4.870577 5.879561 2.868214 6.890869 9.642590 2.592689 9.296777 10.444584 1.793090 1.802066 0.000000 2.133308 6.838492 8.052678 5.854959 4.825548 4.111281 5.531546 2.784799 5.114243 2.858972 5.171921 4.205419 8.839350 1.107791 6.490089 4.326920 5.564836 6.555491 5.027180 5.130883 7.115495 6.118612 2.344432 8.711215 6.198688 4.717462 8.349812 9.753514 9.244001 0.000000 2.132823 6.499792 7.493815 5.399064 4.818196 4.110947 4.648063 2.783102 5.116064 2.856784 5.172629 4.203924 8.294154 1.107627 5.984790 4.445356 5.791108 5.532497 4.186641 4.074278 7.021415 6.124081 2.342334 8.180694 6.200908 4.715865 7.751241 9.076408 8.894399 1.809139 0.000000 2.046611 6.149268 7.251479 5.390418 4.670331 4.445357 4.795027 3.333861 5.716725 3.944283 6.108167 5.353152 7.809500 1.100132 6.232169 3.923431 5.547221 5.699204 4.010130 4.626056 6.575287 6.606239 3.640850 8.058565 7.194858 6.027355 7.153446 8.695912 8.252948 1.804997 1.804451 0.000000 C11H18N2O 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 0 176.13049999999993 AuxInfo=1/0/N:7,13,14,11,12,9,10,5,4,6,8,3,2,1/CRV:4.3,5.3,6.3,7.3,10.3,11.3/rA:32ONNCCC3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s4;s5;s4;s1s6;s6;s8;s9;s10s11;s3;s1;s4;s5;s5;s7;s7;s7;s2;s9;s10;s3;s11;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1995797 0.3355668 0.2821806 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= 7260 NPrTT= 36394 LenC2= 6658 LenP2D= 22107. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 7.10D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 173 173 173 174 174 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -613.556843693363 -613.641796378573 -0.084952685210 -613.803003547975 -0.161207169402 -613.803753634601 -0.000750086625 -613.814293738261 -0.010540103661 -613.814892946444 -0.000599208183 -613.814906163550 -0.000013217105 -613.814911800543 -0.000005636993 -613.814891543208 0.000020257335 -613.814891697468 -0.000000154259 -613.814891757191 -0.000000059723 -613.814891857999 -0.000000100808 -613.814891866099 -0.000000008100 -613.814891866298 -0.000000000199 -613.814891866319 -0.000000000021 -613.814891866309 0.000000000010 -613.814891866 16 6.106610126173e+02 -3.208487706740e+03 1.094444467119e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=124200154. IVT= 113950 IEndB= 113950 NGot= 939524096 MDV= 818096471 LenX= 818096471 LenY= 818065054 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= 15576 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= 939523596 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=124095590. 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= 15576 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= 6.58D-15 1.01D-09 XBig12= 2.45D+02 9.87D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 6.58D-15 1.01D-09 XBig12= 6.35D+01 1.98D+00. 96 vectors produced by pass 2 Test12= 6.58D-15 1.01D-09 XBig12= 2.32D-01 4.35D-02. 96 vectors produced by pass 3 Test12= 6.58D-15 1.01D-09 XBig12= 3.73D-05 5.31D-04. 46 vectors produced by pass 4 Test12= 6.58D-15 1.01D-09 XBig12= 5.42D-09 6.51D-06. 4 vectors produced by pass 5 Test12= 6.58D-15 1.01D-09 XBig12= 2.72D-13 5.71D-08. 2 vectors produced by pass 6 Test12= 6.58D-15 1.01D-09 XBig12= 2.84D-16 2.11D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 436 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 139.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 176.075 -3.520 147.457 12.068 -1.223 93.594 271.311 -6.520 275.770 34.751 -7.937 154.801 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1587.200S 2017-05-27T10:35:29.000+02:00 -18.78729 -13.99717 -13.99405 -9.95753 -9.94820 -9.91603 -9.90682 -9.90206 -9.90197 -9.90104 -9.89826 -9.89522 -9.88678 -9.85450 -0.96266 -0.87205 -0.77181 -0.73924 -0.69396 -0.67422 -0.64734 -0.62772 -0.60104 -0.57486 -0.53960 -0.52401 -0.49894 -0.47145 -0.45791 -0.43122 -0.41946 -0.41334 -0.40789 -0.39868 -0.39397 -0.37673 -0.36481 -0.35631 -0.34677 -0.33562 -0.32879 -0.32161 -0.31217 -0.30756 -0.29888 -0.28554 -0.27912 -0.27085 -0.26841 -0.21543 -0.18619 -0.17615 -0.15997 -0.03245 -0.01972 0.04504 0.06747 0.08489 0.09133 0.10172 0.10489 0.11740 0.12718 0.12887 0.13600 0.13776 0.14946 0.15769 0.16050 0.16643 0.17044 0.17241 0.17409 0.18250 0.18655 0.19564 0.20086 0.20822 0.21382 0.22111 0.22884 0.23701 0.23963 0.24987 0.25968 0.26195 0.26898 0.28139 0.29291 0.30225 0.30455 0.31147 0.31839 0.33068 0.34838 0.35274 0.36110 0.36562 0.37609 0.37857 0.39012 0.39512 0.40310 0.41337 0.43088 0.43443 0.44253 0.45428 0.47049 0.48171 0.49419 0.50984 0.52638 0.53432 0.55460 0.57509 0.58582 0.61547 0.61915 0.63502 0.64363 0.66833 0.70023 0.72640 0.73617 0.76424 0.78360 0.80714 0.81741 0.84805 0.86627 0.89412 0.92181 0.92422 0.94097 0.95302 0.96523 0.98744 1.01831 1.02694 1.04761 1.05511 1.06535 1.07342 1.08313 1.10003 1.11007 1.11482 1.12991 1.16025 1.17008 1.17736 1.20808 1.22798 1.26412 1.31141 1.34689 1.39209 1.44791 1.48422 1.55724 1.80579 22.32825 22.51520 22.54048 22.55665 22.57356 22.58761 22.67078 22.67570 22.67882 22.71303 22.79068 31.45614 31.51596 41.57254 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 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 H -0.277287 -0.317013 -0.302984 -0.011125 -0.595700 0.368364 -0.689356 0.168667 -0.372066 -0.366878 -0.260961 -0.238788 -0.593609 -0.539746 0.195003 0.266400 0.183636 0.240256 0.218924 0.208340 0.233990 0.230354 0.236200 0.246845 0.223392 0.222636 0.245392 0.207512 0.185954 0.219665 0.220262 0.243720 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 O N N C C C C C C C C C C C -0.277287 -0.083023 -0.056139 0.183877 -0.145664 0.368364 -0.021837 0.168667 -0.141711 -0.130678 -0.037568 -0.016152 0.045249 0.143902 0.00000 2.50220027e-01 -1.23685040e-01 -1.89313853e-01 1.76075290e+02 -3.52000036e+00 1.47456873e+02 1.20679994e+01 -1.22321466e+00 9.35942581e+01 -16.1641 -4.7438 0.0004 0.0004 0.0006 2.7960 32.0311 32.7524 59.7785 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 31.4519 32.6804 59.7735 86.3751 93.3806 100.5765 159.9805 178.8723 204.5366 222.1335 241.3900 244.2434 286.2806 300.1155 334.8851 376.8345 426.7483 460.7591 477.7627 496.3127 527.9107 564.9976 593.7062 655.9101 717.9962 733.1237 753.0693 754.3289 824.8737 838.5151 855.9816 895.9017 929.4526 937.5229 969.5949 979.8304 989.5822 1037.1326 1058.7816 1099.1323 1107.2618 1111.2839 1126.5225 1143.9542 1151.7301 1161.1241 1171.3039 1176.3722 1195.6306 1223.4512 1230.0196 1282.9925 1289.1120 1326.2954 1337.4404 1375.3012 1389.1257 1414.7667 1428.7860 1433.7091 1443.9091 1459.6607 1461.1967 1462.9984 1467.3502 1470.8914 1477.8995 1484.9466 1490.3001 1501.1565 1595.5537 1605.6436 2856.4122 2888.2280 2955.7988 2957.2441 2989.6119 3024.6874 3043.9356 3074.0473 3090.1293 3093.8059 3098.8961 3114.4951 3121.3461 3130.6154 3152.2729 3166.3768 3274.3860 3322.7813 2.7544 3.6221 3.5978 3.0870 3.2028 2.5978 2.2672 2.4938 2.0286 1.1774 1.4785 1.5436 2.8869 3.2177 2.5962 2.4910 2.7455 2.4255 3.6418 3.5210 4.0391 3.7600 4.6861 1.6417 2.5435 1.9961 2.9421 1.4447 3.4109 1.8398 1.9882 1.4279 1.4383 1.9201 1.3102 1.9579 8.6451 1.9398 1.7949 2.1200 1.4432 1.2605 1.6658 2.1040 1.5107 1.7301 1.1389 4.0341 1.9775 1.5866 2.7586 1.2681 1.4715 1.3926 1.3456 1.2265 6.6066 1.1431 1.4645 1.1990 1.6021 1.0654 1.0774 1.0936 1.0515 1.1770 1.1134 1.1593 1.8153 1.1060 6.9381 6.4510 1.0817 1.0543 1.0644 1.0361 1.0346 1.0775 1.1038 1.0923 1.0995 1.0991 1.1004 1.0877 1.0992 1.0880 1.0933 1.0989 1.0736 1.0749 0.0016 0.0023 0.0076 0.0136 0.0165 0.0155 0.0342 0.0470 0.0500 0.0342 0.0508 0.0543 0.1394 0.1708 0.1715 0.2084 0.2946 0.3034 0.4898 0.5110 0.6632 0.7072 0.9732 0.4161 0.7725 0.6321 0.9831 0.4843 1.3674 0.7622 0.8583 0.6753 0.7321 0.9943 0.7257 1.1075 4.9880 1.2294 1.1855 1.5090 1.0425 0.9172 1.2456 1.6222 1.1807 1.3743 0.9206 3.2892 1.6656 1.3992 2.4590 1.2298 1.4408 1.4433 1.4181 1.3669 7.5112 1.3480 1.7615 1.4521 1.9680 1.3374 1.3554 1.3791 1.3340 1.5003 1.4328 1.5062 2.3755 1.4685 10.4067 9.7989 5.2001 5.1817 5.4791 5.3386 5.4482 5.8081 6.0255 6.0813 6.1858 6.1982 6.2263 6.2166 6.3096 6.2829 6.4011 6.4913 6.7816 6.9922 1.9710 1.1858 0.8123 0.5925 5.3252 5.0221 0.8531 3.1924 1.8212 0.2885 1.5056 3.5572 3.0314 1.4102 1.2700 34.2176 2.7200 3.0670 5.8886 9.7968 6.0867 9.1391 2.0030 17.2081 40.6867 71.7902 38.6004 92.0609 1.6966 2.1960 1.7765 1.7418 2.6490 3.3613 0.0259 3.8416 39.5824 7.9165 5.4700 29.9260 3.3926 0.1845 60.1129 0.3727 3.6724 3.8645 7.2375 0.5746 23.2927 28.4012 89.3858 0.9008 0.3298 16.9538 28.8352 24.2549 10.8951 5.1483 20.5995 0.8853 7.6199 0.5856 13.0346 7.6076 12.3717 70.9197 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