Gaussian 09 GINC-KIMIK2078 CBGUSER 000288837 EM64L-G09RevD.01 14-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 252.18339999999984 0 1 AuxInfo=1/0/N:20,19,17,18,15,16,13,14,11,12,6,9,8,7,5,10,4,3,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,16.3,17.2,20.1/rA:34OO1NN2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s5;s4s6;s3;s7;s1s2s5;s8;s8;s9;s9;s11;s12;s13;s14;s15s16;s17s18;s5;s6;s6;s11;s12;s13;s14;s15;s16;s17;s18;s19;s1;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32050.inp" -scrdir="/scratch/" chk=000288837.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000288837 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 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 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 3 3 3 4 5 5 5 6 6 6 7 8 8 9 9 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 10 33 10 4 5 8 7 6 10 21 7 22 23 9 11 12 13 14 15 24 16 25 17 26 18 27 19 28 19 29 20 30 20 31 32 34 1.3762 0.9958 1.2033 1.384 1.5166 1.4414 1.3144 1.5473 1.5266 1.121 1.5269 1.1049 1.1062 1.4653 1.4083 1.4083 1.4054 1.4059 1.3962 1.0895 1.3948 1.0913 1.3965 1.0886 1.3969 1.0917 1.3977 1.0897 1.3992 1.09 1.3991 1.0891 1.3983 1.0893 1.0873 1.0888 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 10 4 4 5 3 3 3 3 6 6 10 5 5 5 7 7 22 4 4 6 3 3 11 7 7 13 1 1 2 8 8 15 8 8 16 9 9 17 9 9 18 11 11 19 12 12 19 13 13 20 14 14 20 15 15 16 17 17 18 1 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 33 5 8 8 7 6 10 21 10 21 21 7 22 23 22 23 23 6 9 9 11 12 12 13 14 14 2 5 5 15 24 24 16 25 25 17 26 26 18 27 27 19 28 28 19 29 29 20 30 30 20 31 31 16 32 32 18 34 34 113.03 110.1863 118.1523 121.0668 110.8069 103.1113 113.5106 107.4715 110.1214 112.7533 109.7661 102.2466 111.9321 113.119 111.0164 111.3925 107.1871 112.6315 124.493 122.86 118.3942 121.1082 120.3103 120.3028 119.9378 119.7593 120.535 108.5404 130.894 119.3066 121.1 119.591 119.3712 120.4251 120.2027 119.896 120.3342 119.7653 119.9435 119.792 120.2638 120.6811 119.4073 119.9115 120.6446 119.4736 119.8816 120.2558 119.8062 119.9377 120.1991 119.7737 120.0271 119.6859 120.1954 120.1187 119.945 120.0063 120.0484 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 33 33 5 8 4 4 4 8 8 8 4 4 5 5 3 3 3 3 3 10 10 10 21 21 21 3 3 6 6 21 21 5 5 22 22 23 23 4 4 6 6 3 3 12 12 3 3 11 11 7 7 14 14 7 7 13 13 8 8 24 24 8 8 25 25 9 9 26 26 9 9 27 27 11 11 28 28 12 12 29 29 13 13 30 30 14 14 31 31 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 10 10 4 4 5 5 5 5 5 5 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 7 7 7 7 7 7 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 2 5 7 7 6 10 21 6 10 21 11 12 11 12 6 9 7 22 23 7 22 23 7 22 23 1 2 1 2 1 2 4 9 4 9 4 9 13 14 13 14 15 24 15 24 16 25 16 25 17 26 17 26 18 27 18 27 19 28 19 28 19 29 19 29 20 30 20 30 20 31 20 31 16 32 16 32 15 32 15 32 18 34 18 34 17 34 17 34 2.6289 -179.1724 9.9834 155.1004 -10.1049 109.0072 -129.4215 -154.0415 -34.9294 86.6419 -179.82 5.1395 -38.6239 146.3356 -5.3838 173.2155 6.4784 -112.4043 126.3798 -114.9582 126.1592 4.9433 122.0709 3.1882 -118.0277 109.862 -72.1906 -135.1238 42.8236 -10.4189 167.5285 -1.1999 -179.8256 118.3271 -60.2986 -122.3009 59.0734 148.1745 -31.7235 -33.3646 146.7374 -175.0226 4.4125 0.0588 179.494 174.7786 -4.8479 -0.1674 -179.794 179.7918 -0.9766 -0.3099 178.9216 -179.7335 0.5704 0.3679 -179.3282 -0.0193 179.8419 -179.4631 0.398 0.2383 -179.9303 179.8658 -0.3028 0.0119 179.8147 -179.2241 0.5788 -0.1279 -179.9954 179.5668 -0.3007 0.0888 -179.962 -179.7717 0.1775 -0.1999 179.8509 179.9694 0.0202 0.2295 -179.948 -179.5731 0.2494 -0.1711 -179.9936 179.6961 -0.1264 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 194 204 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 34 34 34 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= 11026 NPrTT= 57078 LenC2= 9659 LenP2D= 31411. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 7.75D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00154 0.00401 0.00456 0.00862 0.01048 0.01319 0.01754 0.01885 0.01943 0.01998 0.02021 0.02032 0.02065 0.02073 0.02079 0.02100 0.02107 0.02108 0.02113 0.02116 0.02120 0.02122 0.02129 0.02132 0.02147 0.02281 0.04126 0.04393 0.05018 0.05359 0.05868 0.06478 0.07894 0.09032 0.13698 0.15739 0.15993 0.15998 0.16000 0.16000 0.16000 0.16000 0.16001 0.16014 0.16037 0.16110 0.20469 0.21985 0.21999 0.22002 0.22025 0.23337 0.23592 0.23964 0.24817 0.24967 0.25001 0.25174 0.25885 0.27616 0.28573 0.28947 0.29560 0.31584 0.32951 0.33115 0.34122 0.34613 0.34725 0.34805 0.34843 0.34891 0.34913 0.34942 0.34967 0.35144 0.36186 0.37209 0.38537 0.41230 0.41440 0.41622 0.42199 0.44953 0.45064 0.45331 0.45854 0.45974 0.46031 0.46492 0.46686 0.47697 0.48607 0.49455 0.59698 0.94304 RFO step: Lambda=-1.71422082D-07. 1 2 3 0.00218040 0.00000239 0.00000000 0.00000153 0.00000092 0.00000092 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 2.64965 1.88234 2.35418 2.62887 2.83005 2.66597 2.50610 2.94775 2.90341 2.08549 2.89752 2.08603 2.08695 2.76502 2.68933 2.69022 2.69167 2.69648 2.66717 2.06746 2.65988 2.06407 2.66650 2.07112 2.65802 2.06833 2.66959 2.07123 2.67662 2.07129 2.67077 2.07063 2.67964 2.07072 2.06907 2.07019 1.91408 1.97029 2.11214 2.19575 1.90933 1.78463 1.94395 1.93019 1.93335 1.97582 1.89504 1.79435 1.95353 1.94445 1.94896 1.93357 1.88891 1.96595 2.14554 2.17170 2.10237 2.09428 2.08651 2.10121 2.11190 2.07007 2.14345 1.93591 2.20347 2.09012 2.11197 2.08109 2.09036 2.07608 2.11675 2.10579 2.09504 2.08235 2.10316 2.07134 2.10869 2.11114 2.07680 2.09524 2.11232 2.07769 2.09317 2.09910 2.08978 2.09431 2.10241 2.08861 2.09217 2.07592 2.10359 2.10368 2.08583 2.09868 2.09867 0.02219 3.13664 0.01661 -3.02360 -0.02017 2.04533 -2.12887 3.01426 -1.20342 0.90556 3.03941 -0.09385 0.01305 -3.12022 -0.00501 3.13673 0.01543 -2.07862 2.08692 -2.05758 2.13156 0.01391 2.09224 -0.00182 -2.11946 2.06532 -1.10456 -2.24400 0.86930 -0.06414 3.04916 -0.00742 3.13402 2.08978 -1.05196 -2.08652 1.05493 -3.13446 0.00403 0.00730 -3.13740 -3.13375 0.00646 -0.00044 3.13977 3.13617 -0.00397 0.00283 -3.13731 3.13621 -0.00817 -0.00235 3.13645 -3.13714 0.00609 0.00141 -3.13855 -0.00228 3.13887 3.14067 -0.00137 -0.00255 3.13930 3.13755 -0.00378 0.00154 3.14088 -3.13729 0.00205 0.00036 -3.14056 3.14028 -0.00064 0.00258 -3.13928 -3.13857 0.00276 -0.00014 -3.14147 3.14118 -0.00014 0.00026 3.14017 -3.13907 0.00083 -0.00121 -3.14111 3.13971 -0.00020 -0.00008 -0.00001 0.00007 -0.00007 -0.00007 -0.00004 0.00003 0.00000 -0.00005 0.00003 -0.00001 0.00000 0.00002 -0.00005 0.00004 0.00009 0.00005 0.00006 0.00004 0.00001 0.00000 -0.00001 0.00007 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00004 0.00000 0.00002 0.00000 0.00006 0.00001 0.00001 0.00000 0.00001 0.00005 -0.00005 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00005 -0.00003 -0.00002 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00005 -0.00005 -0.00002 0.00003 -0.00001 0.00003 0.00002 -0.00005 0.00002 -0.00003 0.00001 0.00003 -0.00001 -0.00002 0.00000 0.00001 0.00000 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0.00008 0.00000 0.00006 0.00006 0.00001 0.00007 -0.00008 -0.00015 -0.00010 0.00005 -0.00003 -0.00028 0.00015 -0.00008 -0.00008 0.00011 -0.00011 0.00009 0.00019 0.00010 0.00012 0.00007 0.00001 0.00000 -0.00002 0.00012 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00008 -0.00001 0.00003 0.00001 0.00010 0.00002 0.00001 0.00000 -0.00007 0.00010 -0.00036 0.00000 -0.00008 0.00000 0.00032 -0.00001 0.00031 -0.00046 -0.00014 0.00000 0.00016 -0.00037 0.00068 -0.00036 -0.00010 0.00002 -0.00005 0.00002 0.00009 0.00009 -0.00018 -0.00008 0.00009 -0.00002 -0.00006 0.00014 -0.00008 0.00005 -0.00010 0.00004 0.00012 -0.00006 -0.00006 -0.00002 0.00003 -0.00001 0.00001 0.00000 -0.00001 0.00006 0.00001 -0.00008 -0.00001 0.00002 -0.00001 0.00001 0.00002 -0.00003 0.00001 0.00001 -0.00002 -0.00005 -0.00002 0.00007 0.00000 0.00000 0.00000 0.00023 0.00027 -0.00077 0.00183 0.00218 0.00268 0.00271 -0.00060 -0.00010 -0.00006 -0.00237 -0.00328 0.00059 -0.00032 -0.00110 0.00003 -0.00252 -0.00341 -0.00312 -0.00303 -0.00392 -0.00363 -0.00275 -0.00364 -0.00335 -0.00124 -0.00120 -0.00088 -0.00083 -0.00134 -0.00130 0.00238 0.00123 0.00290 0.00175 0.00299 0.00183 -0.00144 -0.00122 -0.00017 0.00005 -0.00069 -0.00044 0.00021 0.00046 0.00049 0.00051 -0.00041 -0.00039 0.00024 0.00019 0.00003 -0.00003 -0.00028 -0.00030 -0.00006 -0.00009 0.00016 -0.00003 -0.00008 -0.00027 0.00023 0.00010 0.00021 0.00008 0.00003 0.00008 0.00009 0.00013 0.00003 0.00007 0.00006 0.00010 -0.00034 -0.00010 -0.00015 0.00009 0.00014 -0.00010 0.00028 0.00004 -0.00005 -0.00013 -0.00010 -0.00018 0.00002 0.00010 -0.00001 0.00006 2.64970 1.88235 2.35425 2.62879 2.82989 2.66587 2.50614 2.94773 2.90314 2.08563 2.89744 2.08595 2.08706 2.76491 2.68942 2.69041 2.69177 2.69660 2.66725 2.06747 2.65988 2.06405 2.66662 2.07110 2.65803 2.06832 2.66959 2.07124 2.67669 2.07129 2.67081 2.07063 2.67974 2.07074 2.06908 2.07019 1.91401 1.97039 2.11177 2.19575 1.90925 1.78464 1.94427 1.93019 1.93366 1.97537 1.89490 1.79435 1.95368 1.94408 1.94965 1.93320 1.88881 1.96597 2.14549 2.17172 2.10246 2.09437 2.08633 2.10114 2.11199 2.07005 2.14339 1.93605 2.20339 2.09018 2.11187 2.08114 2.09048 2.07601 2.11669 2.10578 2.09507 2.08233 2.10317 2.07133 2.10868 2.11120 2.07682 2.09517 2.11231 2.07771 2.09316 2.09911 2.08980 2.09428 2.10242 2.08862 2.09214 2.07587 2.10357 2.10375 2.08583 2.09868 2.09868 0.02242 3.13692 0.01584 -3.02176 -0.01799 2.04801 -2.12616 3.01366 -1.20352 0.90550 3.03704 -0.09713 0.01363 -3.12054 -0.00611 3.13676 0.01291 -2.08203 2.08379 -2.06061 2.12764 0.01028 2.08949 -0.00545 -2.12281 2.06407 -1.10576 -2.24488 0.86847 -0.06548 3.04786 -0.00504 3.13525 2.09268 -1.05021 -2.08353 1.05676 -3.13590 0.00281 0.00712 -3.13735 -3.13443 0.00602 -0.00023 3.14022 3.13666 -0.00346 0.00242 -3.13770 3.13646 -0.00798 -0.00232 3.13643 -3.13741 0.00579 0.00135 -3.13864 -0.00212 3.13884 3.14059 -0.00164 -0.00232 3.13940 3.13776 -0.00370 0.00156 3.14095 -3.13720 0.00219 0.00039 -3.14049 3.14034 -0.00054 0.00224 -3.13938 -3.13871 0.00285 0.00000 -3.14157 3.14146 -0.00011 0.00021 3.14004 -3.13918 0.00066 -0.00118 -3.14102 3.13970 -0.00014 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000090 0.000022 0.009015 0.002180 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.564618e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 3 3 3 4 5 5 5 6 6 6 7 8 8 9 9 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 10 33 10 4 5 8 7 6 10 21 7 22 23 9 11 12 13 14 15 24 16 25 17 26 18 27 19 28 19 29 20 30 20 31 32 34 1.4021 0.9961 1.2458 1.3911 1.4976 1.4108 1.3262 1.5599 1.5364 1.1036 1.5333 1.1039 1.1044 1.4632 1.4231 1.4236 1.4244 1.4269 1.4114 1.0941 1.4075 1.0923 1.4111 1.096 1.4066 1.0945 1.4127 1.096 1.4164 1.0961 1.4133 1.0957 1.418 1.0958 1.0949 1.0955 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 10 4 4 5 3 3 3 3 6 6 10 5 5 5 7 7 22 4 4 6 3 3 11 7 7 13 1 1 2 8 8 15 8 8 16 9 9 17 9 9 18 11 11 19 12 12 19 13 13 20 14 14 20 15 15 16 17 17 18 1 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 33 5 8 8 7 6 10 21 10 21 21 7 22 23 22 23 23 6 9 9 11 12 12 13 14 14 2 5 5 15 24 24 16 25 25 17 26 26 18 27 27 19 28 28 19 29 29 20 30 30 20 31 31 16 32 32 18 34 34 109.6689 112.8895 121.0165 125.8071 109.3967 102.2521 111.3803 110.5918 110.7727 113.2064 108.5779 102.8089 111.9289 111.4087 111.6674 110.7851 108.2265 112.6405 122.9304 124.4291 120.4572 119.9932 119.548 120.3907 121.0029 118.6062 122.8105 110.9194 126.2496 119.7553 121.0067 119.238 119.7688 118.9503 121.2808 120.653 120.0372 119.3096 120.5022 118.6789 120.8188 120.9593 118.9922 120.0485 121.0271 119.043 119.9299 120.2696 119.7353 119.995 120.4593 119.6684 119.8723 118.9412 120.5267 120.5321 119.5095 120.2453 120.2451 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 33 33 5 8 4 4 4 8 8 8 4 4 5 5 3 3 3 3 3 10 10 10 21 21 21 3 3 6 6 21 21 5 5 22 22 23 23 4 4 6 6 3 3 12 12 3 3 11 11 7 7 14 14 7 7 13 13 8 8 24 24 8 8 25 25 9 9 26 26 9 9 27 27 11 11 28 28 12 12 29 29 13 13 30 30 14 14 31 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 10 10 4 4 5 5 5 5 5 5 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 7 7 7 7 7 7 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 2 5 7 7 6 10 21 6 10 21 11 12 11 12 6 9 7 22 23 7 22 23 7 22 23 1 2 1 2 1 2 4 9 4 9 4 9 13 14 13 14 15 24 15 24 16 25 16 25 17 26 17 26 18 27 18 27 19 28 19 28 19 29 19 29 20 30 20 30 20 31 20 31 16 32 16 32 15 32 15 32 18 34 18 34 17 34 17 1.2716 179.7164 0.9518 -173.2394 -1.1557 117.1886 -121.9754 172.7046 -68.9511 51.8849 174.1456 -5.3772 0.7475 -178.7753 -0.2871 179.7211 0.884 -119.0963 119.5715 -117.8905 122.1292 0.797 119.8763 -0.104 -121.4362 118.334 -63.2868 -128.5718 49.8074 -3.6749 174.7042 -0.4254 179.5662 119.7355 -60.2728 -119.5486 60.443 -179.5912 0.2309 0.418 -179.7599 -179.5505 0.3704 -0.0255 179.8954 179.6893 -0.2273 0.1621 -179.7545 179.6917 -0.4681 -0.1347 179.7056 -179.7447 0.3488 0.0805 -179.8259 -0.1309 179.8438 179.9469 -0.0784 -0.1461 179.8689 179.7685 -0.2165 0.088 179.959 -179.7535 0.1175 0.0205 -179.9409 179.9249 -0.0365 0.1478 -179.8673 -179.8266 0.1582 -0.0082 -179.9931 179.9766 -0.0082 0.015 179.9184 -179.8557 0.0478 -0.0691 -179.9725 179.8922 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 252.18339999999984 AuxInfo=1/0/N:20,19,17,18,15,16,13,14,11,12,6,9,8,7,5,10,4,3,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,16.3,17.2,20.1/rA:34OO1NN2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s5;s4s6;s3;s7;s1s2s5;s8;s8;s9;s9;s11;s12;s13;s14;s15s16;s17s18;s5;s6;s6;s11;s12;s13;s14;s15;s16;s17;s18;s19;s1;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.241551 0.000000 3.386763 3.241926 0.000000 4.512169 3.778189 1.384010 0.000000 2.358081 2.486677 1.516572 2.379928 0.000000 3.568279 3.017133 2.399767 2.367229 1.547336 0.000000 4.634561 3.728183 2.221640 1.314446 2.393315 1.526890 0.000000 3.542729 3.541345 1.441423 2.423981 2.575622 3.736410 3.516223 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1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13232 0.85941 0.95032 0.88097 1.11124 1.14644 1.20732 0.33181 0.37831 0.42425 1.13246 0.85919 0.97758 0.82187 1.18817 1.13876 1.08267 0.39622 0.38564 0.18547 1.15937 0.83073 0.83658 0.78847 0.92247 0.91047 1.18007 0.07775 0.11686 0.38561 1.15988 0.83007 0.89783 0.79783 0.86303 1.13115 0.87929 -0.02836 0.24960 0.25817 1.17435 0.81400 0.73331 0.63348 0.89916 0.78216 0.92232 0.07008 0.03578 0.16001 1.17423 0.81412 0.72261 0.69137 0.84362 0.90616 0.94329 0.09860 0.15621 0.24717 1.17434 0.81393 0.76538 0.38272 0.91207 0.85904 0.81234 -0.04763 0.09816 0.19659 1.17438 0.81404 0.76774 0.32093 0.83750 0.90555 0.83943 -0.08495 -0.01575 0.05912 1.17431 0.81385 0.75638 0.42018 0.89789 0.92068 0.80914 -0.09960 -0.19980 0.13127 1.17460 0.81386 0.81139 0.21701 0.78309 0.79147 0.88889 0.11226 0.14937 0.09087 1.17429 0.81410 0.74958 0.51996 0.91228 0.90466 0.83421 0.00355 0.19411 0.24306 1.17432 0.81408 0.75058 0.53952 0.95484 0.87041 0.81512 0.11285 0.15670 0.19677 1.17434 0.81400 0.75190 0.54511 0.91777 0.92318 0.79147 0.06313 0.18226 0.21147 1.17436 0.81398 0.75361 0.54920 0.93061 0.90651 0.78667 0.12148 0.13196 0.22536 1.17438 0.81411 0.75472 0.51723 0.93528 0.87579 0.81086 0.10550 0.08174 0.16849 1.17439 0.81410 0.75606 0.51594 0.92084 0.88601 0.81258 -0.06444 0.17184 0.21569 1.17438 0.81410 0.75504 0.51290 0.92206 0.91326 0.78739 0.07754 0.05959 0.22752 1.17439 0.81411 0.75579 0.51275 0.91563 0.92470 0.78149 -0.01145 0.15502 0.20548 1.17436 0.81416 0.75340 0.51752 0.93636 0.87352 0.81935 0.11734 0.08101 0.17313 1.17439 0.81414 0.75665 0.51414 0.93452 0.90284 0.78198 0.14714 0.01684 0.19729 0.50525 0.20747 0.50958 0.22735 0.50801 0.23525 0.51644 0.20501 0.51188 0.21156 0.52005 0.25199 0.51465 0.22315 0.51960 0.25222 0.51880 0.25247 0.51909 0.24972 0.51891 0.24820 0.51980 0.24954 0.46978 0.15065 0.51893 0.24704 -0.4678 2.2093 -1.2194 2.5665 -97.3900 -103.4032 -121.4541 5.0086 0.3615 -4.1378 10.0257 4.0126 -14.0384 5.0086 0.3615 -4.1378 -6.7874 12.3351 6.7676 10.2887 7.2227 30.7455 0.4413 -5.0610 12.4938 -15.9199 -6052.0520 -1569.1444 -421.7617 -7.7407 -107.3019 -12.2348 52.0177 -35.3806 14.7290 -1231.9621 -1285.8482 -374.4669 22.6781 63.4145 -69.8348 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 252.18339999999984 AuxInfo=1/0/N:20,19,17,18,15,16,13,14,11,12,6,9,8,7,5,10,4,3,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,16.3,17.2,20.1/rA:34OO1NN2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s5;s4s6;s3;s7;s1s2s5;s8;s8;s9;s9;s11;s12;s13;s14;s15s16;s17s18;s5;s6;s6;s11;s12;s13;s14;s15;s16;s17;s18;s19;s1;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.326138 0.000000 3.473574 3.105044 0.000000 4.651474 3.776842 1.391137 0.000000 2.421763 2.485176 1.497596 2.408054 0.000000 3.596399 3.038608 2.380655 2.382282 1.559883 0.000000 4.724540 3.747912 2.217968 1.326169 2.417595 1.533303 0.000000 3.856809 3.849558 1.410770 2.438873 2.589448 3.759824 3.546314 0.000000 6.087546 4.891229 3.623246 2.451398 3.842670 2.651193 1.463186 4.865556 0.000000 1.402132 1.245776 2.506198 3.481190 1.536421 2.548297 3.505034 3.239178 4.836359 0.000000 3.362108 4.082367 2.459870 3.735356 3.008393 4.477481 4.665473 1.423130 6.072751 3.288516 0.000000 5.237987 4.937089 2.454563 2.841825 3.870555 4.785806 4.149852 1.423603 5.217534 4.535740 2.459709 0.000000 6.577460 5.422927 4.710487 3.731087 4.532941 3.050901 2.505681 6.050275 1.424373 5.405087 7.135161 6.556600 0.000000 7.190054 5.870949 4.293748 2.921169 4.903734 3.947616 2.515516 5.290964 1.426916 5.899581 6.639836 5.256811 2.451767 0.000000 4.497258 5.284221 3.744158 4.888826 4.419602 5.874783 5.947018 2.451756 7.302728 4.593218 1.411407 2.825690 8.440655 7.713799 0.000000 6.014481 5.959190 3.737275 4.248271 5.037491 6.107420 5.551954 2.449001 6.611898 5.543129 2.824321 1.407549 7.958662 6.569493 2.436888 0.000000 7.973119 6.712489 6.018278 4.913193 5.936935 4.461822 3.801064 7.309823 2.463598 6.784669 8.461867 7.666625 1.411051 2.827238 9.731278 9.051393 0.000000 8.479732 7.073771 5.693847 4.326700 6.219276 5.111076 3.802583 6.691613 2.460074 7.179160 8.044844 6.587668 2.823086 1.406566 9.104865 7.856450 2.445913 0.000000 5.722786 6.121848 4.255279 5.110159 5.275648 6.581929 6.331777 2.844531 7.548902 5.583312 2.457470 2.458176 8.816300 7.699655 1.412684 1.416404 10.008361 9.038078 0.000000 8.832388 7.447842 6.436767 5.159165 6.663821 5.327685 4.312822 7.591816 2.849662 7.569516 8.868080 7.687548 2.449286 2.451799 10.033906 9.014214 1.413312 1.418007 10.114476 0.000000 2.404330 3.329468 2.150180 3.162514 1.103593 2.237818 3.197790 2.875295 4.570677 2.158451 2.921053 4.217037 5.173431 5.639536 4.266603 5.229117 6.567364 6.935158 5.266104 7.341447 0.000000 4.080084 3.974797 3.145111 3.131359 2.222140 1.103878 2.195320 4.441026 2.990600 3.318501 5.047597 5.478625 3.066183 4.330760 6.426532 6.764242 4.409964 5.360765 7.185512 5.401722 2.407017 0.000000 3.641344 2.655343 3.144229 3.121426 2.215963 1.104369 2.184595 4.497137 2.978139 2.540996 5.145697 5.528907 3.062120 4.314884 6.545100 6.843890 4.406831 5.347336 7.294663 5.393718 2.987223 1.789072 0.000000 2.450700 3.710823 2.716141 4.100168 2.669604 4.222730 4.769226 2.196901 6.227098 2.735551 1.094054 3.459079 7.119501 7.000770 2.167365 3.918221 8.500204 8.396504 3.440097 9.071682 2.370720 4.701117 4.803999 0.000000 5.862363 5.211682 2.670842 2.481171 4.168315 4.747449 3.789735 2.173711 4.612290 4.952037 3.443429 1.092259 6.013576 4.414813 3.917854 2.184209 6.998270 5.682501 3.453449 6.866009 4.665258 5.454213 5.470943 4.356832 0.000000 6.046835 5.077436 4.756947 4.055185 4.231664 2.672149 2.731248 6.154670 2.189266 4.994651 7.072650 6.876502 1.095991 3.449924 8.439663 8.273963 2.169418 3.919020 8.983691 3.436831 4.785158 2.500131 2.501404 6.889232 6.488601 0.000000 7.155109 5.874265 3.967024 2.591039 4.885695 4.253897 2.721758 4.724649 2.175557 5.881349 6.129821 4.447654 3.438909 1.094514 7.071661 5.687189 3.921690 2.180330 6.900428 3.448293 5.618200 4.761578 4.742031 6.643079 3.508298 4.349764 0.000000 4.652931 5.790560 4.622867 5.855684 5.052109 6.574413 6.828702 3.439679 8.226432 5.052523 2.166332 3.921707 9.294923 8.723568 1.096049 3.434341 10.621397 10.121721 2.178908 11.000450 4.752497 7.061730 7.196921 2.477031 5.013827 9.202754 8.123428 0.000000 7.078433 6.861358 4.615089 4.886565 5.997444 6.944801 6.210158 3.437653 7.111754 6.535726 3.920382 2.163453 8.506156 6.855490 3.432986 1.096081 9.492358 8.046187 2.181008 9.297048 6.237904 7.606314 7.678954 5.014301 2.506921 8.933519 5.875879 4.345168 0.000000 8.510702 7.309214 6.884097 5.871408 6.622862 5.085549 4.677729 8.220125 3.453219 7.392429 9.302611 8.667745 2.173804 3.922963 10.611702 10.061551 1.095728 3.440765 10.967545 2.178634 7.196791 4.898744 4.899601 9.248177 8.043058 2.491049 5.017402 11.458974 10.540257 0.000000 9.343670 7.894527 6.377799 4.987013 7.071308 6.077746 4.682365 7.227217 3.450411 8.030379 8.623285 6.916529 3.918862 2.169093 9.576092 8.085591 3.439233 1.095778 9.354289 2.181580 7.788761 6.366804 6.351400 9.081524 5.922117 5.014793 2.509729 10.628209 8.128093 4.347221 0.000000 6.629346 7.107006 5.350182 6.179564 6.346687 7.672725 7.415822 3.939436 8.609219 6.591530 3.449625 3.449537 9.892760 8.696920 2.183074 2.186487 11.066414 10.009982 1.094906 11.126663 6.288322 8.260236 8.379932 4.341588 4.359725 10.074959 7.852300 2.517665 2.519527 12.036983 10.265602 0.000000 0.996090 2.415003 4.257718 5.396787 3.295053 4.356406 5.465196 4.561658 6.779856 1.974424 3.997785 5.875251 7.223569 7.871071 4.980818 6.567624 8.591139 9.136385 6.201907 9.464647 3.393857 4.900457 4.201043 3.128850 6.512675 6.667216 7.838519 5.026396 7.612619 9.091516 9.994868 7.041010 0.000000 9.903530 8.480523 7.525473 6.233628 7.754030 6.396814 5.408316 8.660776 3.945157 8.640364 9.950723 8.698625 3.442448 3.443559 11.099451 9.999917 2.181124 2.185353 11.137148 1.095495 8.420866 6.425391 6.418125 10.165953 7.835795 4.340261 4.354123 12.076037 10.223913 2.512899 2.515584 12.133139 10.520016 0.000000 0.6008802 0.1925869 0.1526074 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= 221 222 222 222 222 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 11026 NPrTT= 57078 LenC2= 9615 LenP2D= 31112. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 8.22D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 221 221 221 221 222 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -876.526921130291 -876.485917792662 0.041003337629 -876.749312603726 -0.263394811065 -876.781310732648 -0.031998128921 -876.876527710283 -0.095216977636 -876.880808306073 -0.004280595790 -876.881409191628 -0.000600885555 -876.881550844933 -0.000141653305 -876.881585373820 -0.000034528887 -876.881468639355 0.000116734465 -876.881468857363 -0.000000218008 -876.881469082986 -0.000000225623 -876.881469217911 -0.000000134925 -876.881469250489 -0.000000032578 -876.881469253355 -0.000000002865 -876.881469253530 -0.000000000176 -876.881469253588 -0.000000000058 -876.881469253582 0.000000000006 -876.881469254 18 8.733819572447e+02 -4.913769587767e+03 1.728380322912e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956357. IVT= 177306 IEndB= 177306 NGot= 402653184 MDV= 61701208 LenX= 61701208 LenY= 61648783 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.84029059e-01 8.69225185e-01 -4.79733424e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.020494572 0.014642917 -0.018270302 -0.026101394 -0.002453430 0.067169997 0.011215499 0.006669452 0.017100857 -0.008143769 -0.018210025 -0.000507170 0.000912957 0.004081272 -0.016329550 -0.003585300 0.001636902 -0.003294745 -0.002778836 0.007172374 0.001036079 -0.016039964 0.003091356 -0.012670875 0.017818886 0.000220240 -0.001444994 0.017351722 -0.002291142 -0.053145934 0.000284632 0.004836548 -0.004749550 -0.011106294 -0.004680184 0.001820033 -0.001212176 0.007417698 -0.000139964 0.002395857 -0.010321404 -0.002033338 0.007592107 0.005689346 -0.001989328 0.001208911 -0.006768785 0.005210211 -0.006056265 0.007482026 0.004090410 0.000148425 -0.009960813 -0.002766985 0.010423076 -0.004892505 0.003357417 -0.011569102 -0.002380470 0.002278487 -0.003122814 0.001007382 0.013212375 -0.000032665 -0.000458618 0.000130978 0.002699081 -0.000592579 -0.000212449 -0.000518986 0.000825113 -0.002063146 -0.002135141 0.001547417 -0.001281772 0.001325610 0.004197624 0.001195636 0.002412898 0.000141949 -0.001096740 0.003408575 0.002082294 -0.001420908 -0.000104372 -0.003161865 0.002325401 -0.002941887 0.002774307 0.001961826 -0.001416425 -0.003933226 -0.001252603 0.005053877 -0.002050741 0.001332462 -0.003353871 -0.002160576 0.001876171 -0.004527426 -0.001199853 0.000572012 0.067169997 0.011157685 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -876.898676611613 -876.898778028586 -0.000101416972 -876.898775682533 0.000002346052 -876.898860214295 -0.000084531761 -876.898859570913 0.000000643381 -876.898860557518 -0.000000986604 -876.898860592458 -0.000000034941 -876.898860623542 -0.000000031083 -876.898860623766 -0.000000000225 -876.898860624041 -0.000000000275 -876.898860624086 -0.000000000045 -876.898860624098 -0.000000000013 -876.898860624 12 8.726229629661e+02 -4.872764813147e+03 1.708220812385e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956357. IVT= 177306 IEndB= 177306 NGot= 402653184 MDV= 61701208 LenX= 61701208 LenY= 61648783 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.832500 -18.787671 -14.066440 -14.040709 -10.056668 -9.980355 -9.950348 -9.947543 -9.933186 -9.925375 -9.911750 -9.910571 -9.909231 -9.908749 -9.906069 -9.903275 -9.901529 -9.901200 -9.896161 -9.895574 -1.037636 -0.963043 -0.956821 -0.809940 -0.778783 -0.760246 -0.743868 -0.694177 -0.678651 -0.671268 -0.656359 -0.633566 -0.583809 -0.577964 -0.548777 -0.543325 -0.526349 -0.506803 -0.491067 -0.486058 -0.466482 -0.437283 -0.434534 -0.428292 -0.420488 -0.406832 -0.399222 -0.391270 -0.388561 -0.380056 -0.376371 -0.374773 -0.370196 -0.365934 -0.354955 -0.351640 -0.330377 -0.315130 -0.312491 -0.310574 -0.304513 -0.299874 -0.293145 -0.263614 -0.250765 -0.247730 -0.230318 -0.225388 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2.501803 2.804815 2.435286 2.529968 2.599498 2.784357 2.901932 2.777242 2.911691 2.919226 2.891973 2.932440 2.932827 2.821240 2.900570 2.930555 2.916801 2.811605 3.012409 2.823917 3.000662 2.799497 2.757421 2.681961 2.672591 2.623354 2.692535 2.960573 2.733351 2.676348 2.771690 2.781303 2.777628 2.725725 3.087452 3.712215 3.302404 3.032400 4.309229 4.478984 5.191350 57.411196 57.411991 57.402114 57.415099 57.405468 57.406569 57.406924 57.405989 57.400183 57.391487 57.386609 57.396655 57.396386 57.394013 57.380569 57.380800 80.091493 80.044778 105.853977 105.841142 8.726229629661D+02 PT3282.300S 2018-04-14T03:39:59.000+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 33 34 O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.422379 -0.168024 -0.208377 -0.038512 -0.224645 -0.597380 0.033077 0.382009 0.375686 0.167190 -0.349794 -0.385206 -0.374629 -0.393741 -0.238110 -0.203017 -0.243799 -0.227899 -0.260157 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31.56411 41.43607 41.52371 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.83250 -18.78767 -14.06644 -14.04071 -10.05667 -9.98036 -9.95035 -9.94754 -9.93319 -9.92538 -9.91175 -9.91057 -9.90923 -9.90875 -9.90607 -9.90328 -9.90153 -9.90120 -9.89616 -9.89557 -1.03764 -0.96304 -0.95682 -0.80994 -0.77878 -0.76025 -0.74387 -0.69418 -0.67865 -0.67127 -0.65636 -0.63357 -0.58381 -0.57796 -0.54878 -0.54333 -0.52635 -0.50680 -0.49107 -0.48606 -0.46648 -0.43728 -0.43453 -0.42829 -0.42049 -0.40683 -0.39922 -0.39127 -0.38856 -0.38006 -0.37637 -0.37477 -0.37020 -0.36593 -0.35496 -0.35164 -0.33038 -0.31513 -0.31249 -0.31057 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-0.79327 0.66196 -0.91431 2.64571 -0.51586 0.13717 0.42944 0.18012 1.22128 -1.49836 0.98710 0.02248 0.00374 -0.09651 -0.03350 -0.06014 0.01164 0.10943 -0.01406 0.00347 -0.02551 -0.01772 -0.04572 0.00650 -0.01696 -0.00079 -0.01981 -0.08775 -0.01107 0.01489 -0.01029 0.00025 -0.00122 0.00158 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13238 0.85935 0.95475 0.89048 1.13826 1.11279 1.19095 0.37481 0.34705 0.41727 1.13256 0.85912 0.98140 0.84464 1.14277 1.16953 1.05861 0.39135 0.40692 0.20926 1.15921 0.83096 0.82338 0.74554 0.93413 0.92162 1.19927 0.10593 0.13899 0.39236 1.15993 0.83001 0.89935 0.82032 0.84932 1.11024 0.89605 -0.03267 0.23290 0.27205 1.17433 0.81403 0.73399 0.62310 0.90679 0.78279 0.91796 0.07008 0.01831 0.14817 1.17424 0.81411 0.72172 0.70569 0.83295 0.90783 0.94785 0.10474 0.16278 0.23819 1.17435 0.81393 0.76481 0.38237 0.90891 0.85396 0.81505 -0.06853 0.09981 0.19661 1.17438 0.81414 0.76900 0.28730 0.83902 0.91955 0.82295 -0.08477 -0.12897 0.16955 1.17435 0.81387 0.75466 0.45507 0.89914 0.91392 0.79650 -0.13413 -0.19720 0.17713 1.17470 0.81389 0.81242 0.23873 0.75612 0.79245 0.87005 0.13035 0.13944 0.08785 1.17431 0.81414 0.74726 0.53572 0.90099 0.93007 0.80803 0.01845 0.17611 0.26410 1.17433 0.81412 0.74955 0.54209 0.94817 0.88801 0.79323 0.12000 0.11313 0.23818 1.17437 0.81402 0.74976 0.56984 0.91793 0.91834 0.77865 0.00986 0.18190 0.25472 1.17438 0.81403 0.75307 0.55251 0.94214 0.90419 0.76415 0.12101 0.12160 0.22004 1.17442 0.81412 0.75450 0.53470 0.92575 0.90921 0.76716 0.10424 0.01859 0.23089 1.17443 0.81413 0.75598 0.52643 0.91143 0.92526 0.76406 -0.05617 0.14509 0.23628 1.17441 0.81411 0.75375 0.52971 0.92763 0.91069 0.76757 0.09047 0.04940 0.22900 1.17442 0.81413 0.75465 0.52890 0.91510 0.92331 0.76591 -0.03733 0.15115 0.23884 1.17439 0.81420 0.75218 0.52926 0.92636 0.89993 0.78575 0.11308 0.03605 0.23204 1.17442 0.81417 0.75619 0.52671 0.93571 0.89854 0.76564 0.12763 0.01448 0.22441 0.51164 0.19553 0.51003 0.23453 0.50717 0.22378 0.51582 0.21724 0.51193 0.21760 0.51913 0.24791 0.51341 0.22451 0.51652 0.26197 0.51613 0.26051 0.51617 0.25810 0.51592 0.25609 0.51594 0.25715 0.47089 0.14496 0.51572 0.25424 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.418097 -0.196164 -0.251373 -0.037484 -0.189552 -0.610108 0.058729 0.417850 0.346699 0.184000 -0.369186 -0.380816 -0.369393 -0.367120 -0.233581 -0.196899 -0.246742 -0.229079 -0.263244 -0.237899 0.292830 0.255434 0.269051 0.266936 0.270474 0.232962 0.262081 0.221507 0.223361 0.225729 0.227985 0.226918 0.384154 0.230034 0.00000 -1.54019845e-01 9.07177121e-01 -7.05936369e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3915 2.3058 -1.7943 2.9478 -100.2217 -99.8026 -124.9853 4.5997 1.4672 -6.7778 8.1148 8.5339 -16.6488 4.5997 1.4672 -6.7778 -19.0277 9.5925 -9.9335 20.9937 5.8321 3.3675 0.2931 -4.3482 14.7811 14.0036 -6133.4840 -1753.4282 -334.6401 -17.0091 -6.2567 41.0119 20.0975 0.1145 -10.9514 -1270.6627 -1334.4379 -431.6691 -33.0991 51.1368 -23.8615 0 -876.8988606 4.149E-9 4.834E-5 6.0331855,6.3447597,-12.3779452,3.4197686,1.0908237,-5.0391027 C01 [X(C16H14N2O2)] -0.1540198 0.9071771 -0.7059364 @ -0.000054706 -0.000039084 0.000045607 -0.000047368 -0.000012058 0.000055164 -0.000057455 0.000077043 -0.000021340 0.000107923 -0.000009417 0.000029532 0.000003761 -0.000043735 0.000203728 0.000003609 -0.000098406 -0.000065913 -0.000078083 0.000027232 -0.000030264 -0.000163787 0.000058268 -0.000069542 0.000109493 0.000009178 -0.000023129 0.000126116 0.000054653 -0.000172596 0.000037513 0.000000220 -0.000021821 0.000056971 -0.000062392 0.000040921 0.000039924 0.000059379 -0.000015751 -0.000017854 -0.000049153 0.000024990 0.000007283 0.000001194 0.000025404 -0.000049728 -0.000030470 0.000013430 -0.000052354 -0.000007278 0.000011275 0.000049242 -0.000033523 0.000007285 0.000050628 0.000001061 -0.000016669 -0.000050353 0.000015221 -0.000014312 -0.000015162 0.000021200 -0.000034233 0.000002740 0.000045301 0.000015595 -0.000006408 0.000016654 0.000011434 -0.000019368 0.000016900 0.000009021 0.000012472 0.000006245 0.000003752 -0.000007948 -0.000009531 0.000001333 -0.000003504 -0.000001510 -0.000004180 0.000007889 -0.000001152 -0.000002265 0.000005715 0.000004469 0.000001192 -0.000005119 -0.000005275 -0.000005428 -0.000004648 -0.000008246 0.000003865 0.000009666 0.000007328 -0.000004607 0.000002480 -0.000005727 -0.000009141 0.000000418 -0.000004592 0.000007663 252.18339999999984 AuxInfo=1/0/N:20,19,17,18,15,16,13,14,11,12,6,9,8,7,5,10,4,3,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,16.3,17.2,20.1/rA:34OO1NN2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s5;s4s6;s3;s7;s1s2s5;s8;s8;s9;s9;s11;s12;s13;s14;s15s16;s17s18;s5;s6;s6;s11;s12;s13;s14;s15;s16;s17;s18;s19;s1;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2078 CBGUSER 000288837 EM64L-G09RevD.01 14-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C16H14N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 252.18339999999984 0 1 AuxInfo=1/0/N:20,19,17,18,15,16,13,14,11,12,6,9,8,7,5,10,4,3,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,16.3,17.2,20.1/rA:34OO1NN2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s5;s4s6;s3;s7;s1s2s5;s8;s8;s9;s9;s11;s12;s13;s14;s15s16;s17s18;s5;s6;s6;s11;s12;s13;s14;s15;s16;s17;s18;s19;s1;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32710.inp" -scrdir="/scratch/" chk=000288837-Freq.chk nprocshared=4 mem=3GB #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 000288837 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 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 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000215 0.000059 0.021839 0.006524 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.470390e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1415.0221995865 228 536 228 70 70 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 34 34 34 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 252.18339999999984 AuxInfo=1/0/N:20,19,17,18,15,16,13,14,11,12,6,9,8,7,5,10,4,3,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,16.3,17.2,20.1/rA:34OO1NN2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s5;s4s6;s3;s7;s1s2s5;s8;s8;s9;s9;s11;s12;s13;s14;s15s16;s17s18;s5;s6;s6;s11;s12;s13;s14;s15;s16;s17;s18;s19;s1;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.326139 0.000000 3.473574 3.105043 0.000000 4.651474 3.776842 1.391137 0.000000 2.421764 2.485176 1.497595 2.408053 0.000000 3.596399 3.038607 2.380655 2.382281 1.559883 0.000000 4.724540 3.747912 2.217969 1.326169 2.417595 1.533303 0.000000 3.856810 3.849558 1.410770 2.438873 2.589449 3.759824 3.546314 0.000000 6.087546 4.891228 3.623246 2.451397 3.842669 2.651193 1.463185 4.865556 0.000000 1.402132 1.245776 2.506198 3.481190 1.536421 2.548297 3.505034 3.239179 4.836358 0.000000 3.362108 4.082367 2.459870 3.735356 3.008394 4.477481 4.665473 1.423130 6.072751 3.288516 0.000000 5.237988 4.937089 2.454564 2.841826 3.870556 4.785807 4.149852 1.423604 5.217534 4.535741 2.459709 0.000000 6.577460 5.422927 4.710487 3.731087 4.532941 3.050901 2.505681 6.050275 1.424373 5.405087 7.135161 6.556600 0.000000 7.190053 5.870948 4.293748 2.921168 4.903733 3.947616 2.515515 5.290964 1.426917 5.899581 6.639835 5.256810 2.451767 0.000000 4.497258 5.284221 3.744158 4.888826 4.419602 5.874783 5.947018 2.451756 7.302727 4.593218 1.411406 2.825690 8.440654 7.713798 0.000000 6.014480 5.959190 3.737274 4.248271 5.037491 6.107420 5.551954 2.449001 6.611897 5.543129 2.824320 1.407548 7.958661 6.569492 2.436888 0.000000 7.973119 6.712489 6.018278 4.913192 5.936935 4.461821 3.801063 7.309823 2.463598 6.784670 8.461867 7.666625 1.411051 2.827238 9.731278 9.051392 0.000000 8.479732 7.073770 5.693847 4.326699 6.219275 5.111076 3.802583 6.691613 2.460074 7.179160 8.044843 6.587668 2.823085 1.406566 9.104865 7.856449 2.445912 0.000000 5.722786 6.121848 4.255278 5.110159 5.275648 6.581929 6.331777 2.844531 7.548902 5.583312 2.457469 2.458175 8.816300 7.699654 1.412684 1.416404 10.008360 9.038078 0.000000 8.832388 7.447842 6.436768 5.159165 6.663821 5.327685 4.312822 7.591817 2.849663 7.569517 8.868080 7.687549 2.449286 2.451800 10.033907 9.014214 1.413312 1.418007 10.114476 0.000000 2.404330 3.329468 2.150179 3.162513 1.103593 2.237818 3.197790 2.875295 4.570676 2.158451 2.921054 4.217037 5.173430 5.639535 4.266603 5.229116 6.567363 6.935157 5.266104 7.341447 0.000000 4.080084 3.974796 3.145110 3.131358 2.222139 1.103878 2.195320 4.441026 2.990600 3.318501 5.047598 5.478625 3.066183 4.330760 6.426532 6.764241 4.409965 5.360765 7.185511 5.401722 2.407017 0.000000 3.641344 2.655342 3.144229 3.121425 2.215962 1.104369 2.184595 4.497137 2.978138 2.540996 5.145697 5.528907 3.062120 4.314884 6.545100 6.843889 4.406831 5.347336 7.294663 5.393719 2.987223 1.789072 0.000000 2.450700 3.710823 2.716141 4.100168 2.669604 4.222730 4.769226 2.196900 6.227097 2.735551 1.094054 3.459079 7.119500 7.000769 2.167364 3.918221 8.500204 8.396503 3.440096 9.071682 2.370720 4.701116 4.803999 0.000000 5.862363 5.211682 2.670842 2.481171 4.168315 4.747449 3.789735 2.173712 4.612289 4.952037 3.443429 1.092259 6.013576 4.414812 3.917855 2.184209 6.998269 5.682500 3.453450 6.866009 4.665257 5.454212 5.470942 4.356832 0.000000 6.046835 5.077435 4.756947 4.055184 4.231664 2.672149 2.731248 6.154671 2.189266 4.994651 7.072651 6.876503 1.095991 3.449924 8.439663 8.273962 2.169418 3.919020 8.983691 3.436831 4.785158 2.500131 2.501404 6.889232 6.488601 0.000000 7.155109 5.874264 3.967024 2.591039 4.885694 4.253896 2.721757 4.724650 2.175557 5.881349 6.129821 4.447654 3.438909 1.094513 7.071660 5.687188 3.921689 2.180330 6.900428 3.448294 5.618200 4.761578 4.742031 6.643079 3.508297 4.349764 0.000000 4.652932 5.790561 4.622867 5.855685 5.052109 6.574413 6.828702 3.439679 8.226432 5.052523 2.166332 3.921708 9.294923 8.723568 1.096050 3.434341 10.621397 10.121721 2.178908 11.000450 4.752497 7.061730 7.196921 2.477032 5.013828 9.202755 8.123428 0.000000 7.078433 6.861358 4.615089 4.886566 5.997444 6.944801 6.210158 3.437653 7.111754 6.535726 3.920382 2.163453 8.506156 6.855490 3.432986 1.096081 9.492358 8.046187 2.181008 9.297048 6.237904 7.606314 7.678954 5.014301 2.506922 8.933520 5.875879 4.345169 0.000000 8.510702 7.309214 6.884097 5.871407 6.622862 5.085549 4.677728 8.220125 3.453219 7.392429 9.302612 8.667746 2.173805 3.922964 10.611702 10.061550 1.095728 3.440765 10.967544 2.178633 7.196791 4.898745 4.899602 9.248177 8.043057 2.491049 5.017402 11.458974 10.540257 0.000000 9.343670 7.894526 6.377800 4.987013 7.071307 6.077746 4.682364 7.227218 3.450412 8.030379 8.623285 6.916529 3.918862 2.169094 9.576092 8.085591 3.439232 1.095778 9.354289 2.181580 7.788761 6.366804 6.351400 9.081523 5.922117 5.014793 2.509730 10.628209 8.128094 4.347220 0.000000 6.629346 7.107007 5.350182 6.179564 6.346688 7.672725 7.415823 3.939436 8.609219 6.591530 3.449625 3.449536 9.892760 8.696920 2.183074 2.186487 11.066414 10.009982 1.094906 11.126664 6.288322 8.260236 8.379932 4.341588 4.359726 10.074959 7.852300 2.517666 2.519526 12.036983 10.265603 0.000000 0.996090 2.415003 4.257717 5.396787 3.295053 4.356406 5.465196 4.561658 6.779855 1.974423 3.997785 5.875251 7.223569 7.871070 4.980818 6.567623 8.591139 9.136384 6.201907 9.464647 3.393857 4.900456 4.201042 3.128850 6.512674 6.667216 7.838518 5.026396 7.612619 9.091516 9.994868 7.041011 0.000000 9.903530 8.480523 7.525474 6.233628 7.754029 6.396814 5.408316 8.660777 3.945157 8.640364 9.950723 8.698625 3.442449 3.443559 11.099451 9.999916 2.181124 2.185354 11.137148 1.095495 8.420866 6.425391 6.418125 10.165953 7.835794 4.340261 4.354123 12.076037 10.223914 2.512899 2.515584 12.133139 10.520015 0.000000 C16H14N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 252.18339999999984 AuxInfo=1/0/N:20,19,17,18,15,16,13,14,11,12,6,9,8,7,5,10,4,3,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,16.3,17.2,20.1/rA:34OO1NN2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s5;s4s6;s3;s7;s1s2s5;s8;s8;s9;s9;s11;s12;s13;s14;s15s16;s17s18;s5;s6;s6;s11;s12;s13;s14;s15;s16;s17;s18;s19;s1;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6008802 0.1925869 0.1526074 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= 11026 NPrTT= 57078 LenC2= 9615 LenP2D= 31112. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 8.22D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 221 221 221 221 222 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -876.535674027506 -876.419641734208 0.116032293298 -876.756310622721 -0.336668888512 -876.735885039316 0.020425583405 -876.866694415590 -0.130809376274 -876.897188094252 -0.030493678662 -876.898330657122 -0.001142562870 -876.898675286043 -0.000344628920 -876.898716673840 -0.000041387797 -876.898720851415 -0.000004177575 -876.898837864921 -0.000117013506 -876.898837671332 0.000000193589 -876.898838155413 -0.000000484080 -876.898838214718 -0.000000059306 -876.898838257054 -0.000000042336 -876.898838259897 -0.000000002843 -876.898838259915 -0.000000000018 -876.898838259967 -0.000000000052 -876.898838259946 0.000000000021 -876.898838260 19 8.726231542211e+02 -4.872765339813e+03 1.708221147746e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=346956733. IVT= 177682 IEndB= 177682 NGot= 402653184 MDV= 61700832 LenX= 61700832 LenY= 61648407 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= 26106 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 402652612 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=346789235. 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.11D-14 1.00D-09 XBig12= 1.40D+03 2.44D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.11D-14 1.00D-09 XBig12= 2.82D+02 4.02D+00. 102 vectors produced by pass 2 Test12= 1.11D-14 1.00D-09 XBig12= 1.16D+00 8.30D-02. 102 vectors produced by pass 3 Test12= 1.11D-14 1.00D-09 XBig12= 6.12D-04 1.82D-03. 83 vectors produced by pass 4 Test12= 1.11D-14 1.00D-09 XBig12= 1.00D-07 2.27D-05. 14 vectors produced by pass 5 Test12= 1.11D-14 1.00D-09 XBig12= 1.07D-11 2.94D-07. 3 vectors produced by pass 6 Test12= 1.11D-14 1.00D-09 XBig12= 2.12D-15 2.67D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 508 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 225.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 382.389 -12.906 197.044 -5.168 -19.845 97.782 734.908 -39.689 389.223 -19.190 -62.386 180.174 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2520.400S 2018-04-14T03:50:39.000+02:00 -18.83250 -18.78767 -14.06644 -14.04070 -10.05667 -9.98035 -9.95035 -9.94754 -9.93318 -9.92537 -9.91175 -9.91057 -9.90923 -9.90875 -9.90607 -9.90327 -9.90152 -9.90120 -9.89615 -9.89557 -1.03763 -0.96304 -0.95682 -0.80994 -0.77878 -0.76024 -0.74386 -0.69417 -0.67865 -0.67127 -0.65636 -0.63356 -0.58381 -0.57796 -0.54877 -0.54332 -0.52635 -0.50680 -0.49106 -0.48606 -0.46648 -0.43728 -0.43453 -0.42829 -0.42049 -0.40683 -0.39922 -0.39127 -0.38856 -0.38005 -0.37637 -0.37477 -0.37020 -0.36593 -0.35495 -0.35164 -0.33037 -0.31513 -0.31248 -0.31057 -0.30451 -0.29987 -0.29314 -0.26361 -0.25076 -0.24773 -0.23032 -0.22539 -0.22113 -0.16662 -0.08302 -0.07466 -0.03998 -0.03256 -0.01711 0.00312 0.01989 0.06795 0.07865 0.08891 0.09514 0.09878 0.10739 0.11036 0.11711 0.12144 0.13086 0.13638 0.13878 0.14237 0.14690 0.15316 0.16942 0.17740 0.17852 0.18106 0.18402 0.19605 0.20898 0.21373 0.21424 0.23129 0.23507 0.24433 0.25776 0.26123 0.27080 0.27470 0.27748 0.27994 0.28446 0.29699 0.30528 0.30675 0.31280 0.31790 0.33306 0.33983 0.34196 0.34956 0.35179 0.35844 0.36554 0.36824 0.37745 0.37914 0.38185 0.38668 0.38810 0.39506 0.39842 0.39983 0.40723 0.41369 0.42123 0.42692 0.43413 0.43713 0.44469 0.45011 0.46126 0.47048 0.47654 0.48061 0.48299 0.48734 0.49993 0.53505 0.53683 0.54375 0.57293 0.58725 0.58889 0.59551 0.60102 0.62139 0.62896 0.64222 0.64372 0.65884 0.66552 0.67488 0.68864 0.70555 0.71644 0.72431 0.72832 0.75296 0.77237 0.77579 0.80137 0.83106 0.84002 0.87600 0.89361 0.90750 0.92008 0.93803 0.94606 0.95947 0.96955 0.97885 0.98515 0.99889 1.00474 1.01618 1.03771 1.05437 1.08316 1.11301 1.13399 1.13837 1.15196 1.18819 1.19718 1.21445 1.25019 1.29030 1.30812 1.32754 1.33261 1.43147 1.47979 1.48795 1.50028 1.56697 1.62792 1.72102 22.28037 22.31949 22.39753 22.51205 22.55129 22.55893 22.56124 22.56457 22.60920 22.64020 22.64386 22.68355 22.68797 22.71906 22.77606 22.78169 31.50566 31.56411 41.43607 41.52371 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.418095 -0.196150 -0.251250 -0.037538 -0.189547 -0.610149 0.058818 0.417719 0.346718 0.183957 -0.369101 -0.380804 -0.369464 -0.367078 -0.233569 -0.196922 -0.246721 -0.229089 -0.263239 -0.237922 0.292799 0.255441 0.269073 0.266926 0.270459 0.232980 0.262060 0.221505 0.223365 0.225721 0.227982 0.226914 0.384158 0.230043 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O N N C C C C C C C C C C C C C C C C -0.033937 -0.196150 -0.251250 -0.037538 0.103251 -0.085634 0.058818 0.417719 0.346718 0.183957 -0.102175 -0.110344 -0.136484 -0.105019 -0.012064 0.026443 -0.021000 -0.001107 -0.036325 -0.007879 0.00000 -1.08468986e-01 9.18410406e-01 -6.99897915e-01 3.82388528e+02 -1.29063639e+01 1.97043576e+02 -5.16791699e+00 -1.98448298e+01 9.77821556e+01 -8.2629 -5.8344 -1.7617 0.0003 0.0006 0.0008 26.4548 31.6780 42.1723 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.4275 31.6686 42.1305 53.5373 71.8820 83.2277 115.5460 150.1836 198.0477 226.1775 248.0939 262.5418 302.7461 326.7264 387.6102 403.4916 411.4026 432.8300 457.1712 503.0503 515.2692 536.4181 595.4409 613.2168 614.7605 621.5191 663.5740 680.9184 695.4418 696.1473 718.6334 757.1762 767.8821 791.8436 834.9717 848.6285 857.9640 872.4961 899.0047 920.5236 968.3580 979.4695 979.6339 980.7822 984.9744 987.4421 995.9381 999.0296 1003.6666 1017.3342 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