Gaussian 09 GINC-KIMIK2064 CBGUSER 000267104 EM64L-G09RevD.01 2-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 288.1741999999998 0 1 AuxInfo=1/0/N:19,21,17,20,15,22,12,18,16,9,11,10,13,14,6,8,5,7,3,4,2,1/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,19.1,20.1/rA:34OOO1O1NNNN2C3C3C3C3C3C3C3C3C3C3CC3CCHHHHHHHHHHHH/rB:;;;;;;;s6;s5s8s9;s6s8;s11;s3s7s9;s4s5s7;s12;s1s15;s12;s2s16;s5;s17s18;s7;s1s2;s6;s15;s17;s19;s19;s19;s20;s21;s21;s21;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3447.inp" -scrdir="/scratch/" chk=000267104.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 000267104 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 16 16 14 14 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 2 2 2 2 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 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 R37 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 11 12 12 15 15 16 17 17 18 19 19 19 20 21 21 21 22 22 16 22 18 22 13 14 10 14 19 9 11 23 13 14 21 10 11 10 13 12 15 17 16 24 18 20 25 20 26 27 28 29 30 31 32 33 34 1.3874 1.4664 1.3838 1.468 1.2139 1.2159 1.3912 1.4317 1.4829 1.4038 1.3955 1.0063 1.4392 1.4277 1.4897 1.3907 1.3787 1.4222 1.445 1.4651 1.4243 1.3978 1.3731 1.0859 1.4315 1.4139 1.0953 1.3761 1.1072 1.1049 1.1045 1.0875 1.1066 1.1038 1.1038 1.0984 1.0982 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A60 A61 A62 A63 16 18 10 10 14 9 9 11 13 13 14 10 6 6 10 5 5 8 6 6 8 11 11 15 3 3 7 4 4 5 12 12 16 1 1 15 12 12 20 2 2 16 5 5 5 26 26 27 17 17 18 7 7 7 30 30 31 1 1 1 2 2 33 1 2 5 5 5 6 6 6 7 7 7 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 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 22 22 14 19 19 11 23 23 14 21 21 11 10 13 13 8 9 9 8 12 12 15 17 17 7 9 9 5 7 7 16 24 24 15 18 18 20 25 25 16 20 20 26 27 28 27 28 28 18 29 29 30 31 32 31 32 32 2 33 34 33 34 34 106.0784 106.2067 119.7796 120.355 119.8635 106.8611 124.1295 129.0033 126.3833 118.2551 115.3615 105.1306 105.9228 129.9637 124.1136 128.8712 120.6437 110.4851 111.5996 123.7232 124.6732 119.2804 118.8689 121.8484 120.5094 127.7789 111.7116 120.4819 122.1501 117.368 115.7716 122.3693 121.8441 127.7722 109.8826 122.3451 121.837 119.4838 118.6774 109.8625 128.144 121.993 110.1052 110.2371 110.219 108.9422 108.9227 108.3728 116.1992 121.4369 122.3635 109.9188 110.3907 110.3816 108.9101 108.9133 108.2822 107.9682 107.9307 107.9189 107.8419 107.8339 117.0427 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 22 16 16 16 22 22 18 18 18 14 14 19 19 10 10 19 19 10 10 10 14 14 14 11 11 23 23 9 9 23 23 14 14 21 21 13 13 21 21 13 13 13 14 14 14 11 11 10 10 6 6 13 13 6 6 10 10 6 6 8 8 11 11 17 17 11 11 15 15 12 12 24 24 1 1 15 15 12 12 25 25 2 2 16 16 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 16 16 22 22 22 18 18 22 22 22 10 10 10 10 14 14 14 14 19 19 19 19 19 19 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 21 21 21 21 21 21 10 10 11 11 10 10 10 10 13 13 13 13 12 12 12 12 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 20 20 20 20 20 20 20 20 15 18 2 33 34 16 20 1 33 34 8 9 8 9 4 7 4 7 26 27 28 26 27 28 10 13 10 13 8 12 8 12 3 9 3 9 4 5 4 5 30 31 32 30 31 32 5 9 6 12 5 8 5 8 3 7 3 7 15 17 15 17 16 24 16 24 20 25 20 25 1 18 1 18 2 20 2 20 18 29 18 29 17 29 17 29 179.7038 -0.1721 0.3544 -115.972 116.6654 0.3031 -179.4415 -0.4055 115.9787 -116.7718 179.8681 -0.0731 0.3689 -179.5723 -179.9132 0.1584 -0.4116 179.66 178.9928 58.7695 -60.8196 -0.5059 -120.7292 119.6816 -0.1924 179.7853 178.9798 -1.0424 0.3027 179.607 -178.8156 0.4888 -179.873 0.1119 0.0202 -179.9949 179.8851 -0.1878 -0.0108 179.9163 0.004 -120.158 120.1642 179.9089 59.7469 -59.9309 -179.7943 0.1518 -0.2805 -179.577 179.9773 0.0261 -0.0021 -179.9533 -0.0034 -179.9869 179.9708 -0.0128 34.437 -146.1076 -146.3494 33.1059 -179.702 1.687 0.8595 -177.7515 179.7536 -0.7478 -0.8057 178.693 179.7701 -0.3681 -1.6109 178.2509 -0.0854 179.6778 -179.9692 -0.206 0.1992 -179.9965 -179.3034 0.5009 -179.9884 0.2093 0.2948 -179.5075 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 196 204 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= 12246 NPrTT= 64044 LenC2= 10002 LenP2D= 32151. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 4.99D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 196 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00188 0.00505 0.00595 0.00995 0.01000 0.01165 0.01232 0.01270 0.01433 0.01563 0.01623 0.01689 0.01715 0.01722 0.01777 0.01799 0.01926 0.02006 0.02017 0.02035 0.02104 0.02188 0.02248 0.02673 0.04315 0.07340 0.07367 0.07386 0.07570 0.07607 0.10118 0.11521 0.11788 0.15226 0.15989 0.16000 0.16000 0.16004 0.16007 0.16013 0.16026 0.16065 0.16214 0.22422 0.22975 0.23605 0.24057 0.24616 0.24680 0.24947 0.24999 0.25000 0.25000 0.25000 0.25133 0.25173 0.25335 0.25638 0.28787 0.32916 0.32977 0.33152 0.33188 0.33263 0.33273 0.33525 0.33839 0.33872 0.33954 0.34205 0.34532 0.35127 0.35338 0.35411 0.36360 0.36595 0.37383 0.37984 0.38738 0.40259 0.40365 0.41230 0.41769 0.42356 0.44513 0.44938 0.45504 0.46159 0.46628 0.47292 0.47744 0.48310 0.48697 0.50883 0.92536 0.97735 RFO step: Lambda=-3.21913033D-06. 1 2 3 0.00206464 0.00000550 0.00000000 0.00000651 0.00000556 0.00000556 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 R37 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 A60 A61 A62 A63 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 2.67349 2.81249 2.66746 2.81582 2.39987 2.38700 2.61929 2.68013 2.78848 2.63716 2.63215 1.92565 2.72099 2.69491 2.79854 2.61196 2.59640 2.65359 2.71493 2.76510 2.70689 2.68912 2.63027 2.06693 2.67062 2.67512 2.06601 2.64205 2.07782 2.08421 2.08433 2.06422 2.07851 2.08301 2.08282 2.08482 2.08392 1.84477 1.84525 2.08985 2.10424 2.08910 1.88179 2.16437 2.23699 2.21589 2.05457 2.01273 1.82954 1.83158 2.28215 2.16946 2.21708 2.11641 1.94969 1.93218 2.17848 2.17253 2.12019 2.06422 2.09878 2.14256 2.20404 1.93658 2.13006 2.11493 2.03818 2.04271 2.14812 2.09235 2.22071 1.92758 2.13490 2.12546 2.05617 2.10155 1.92953 2.23101 2.12264 1.87787 1.92041 1.92103 1.92402 1.92325 1.89740 2.04188 2.12243 2.11887 1.87222 1.92201 1.92135 1.92910 1.93008 1.88940 1.87741 1.90323 1.90309 1.90077 1.90093 1.97594 3.13240 -0.01249 0.01954 -2.03926 2.07844 0.01207 -3.13249 -0.01940 2.04099 -2.07970 3.13950 0.00016 -0.00086 -3.14020 -3.13847 -0.00130 0.00189 3.13907 3.13304 1.03648 -1.05415 -0.00731 -2.10388 2.08868 0.00059 3.14136 3.13407 -0.00834 -0.00194 -3.14131 -3.13498 0.00883 -3.13951 -0.00272 0.00230 3.13909 3.14001 0.00280 -0.00179 -3.13901 0.00554 -2.09468 2.10656 -3.13587 1.04710 -1.03484 3.14158 -0.00208 0.00244 -3.14137 3.14061 0.00095 -0.00023 -3.13989 -0.00269 -3.13927 3.13794 0.00136 -0.00357 3.13816 3.14055 -0.00091 3.14058 -0.00133 -0.00115 3.14012 -3.14131 0.00013 0.00042 -3.14133 3.13895 0.00100 -0.00234 -3.14028 0.00026 -3.13858 3.13876 -0.00009 0.00050 -3.14141 -3.14094 0.00034 -3.13901 0.00290 -0.00067 3.14123 0.00012 0.00008 0.00018 0.00010 0.00053 0.00056 -0.00011 -0.00007 -0.00004 0.00016 0.00001 0.00002 0.00029 -0.00003 0.00001 0.00022 -0.00020 -0.00011 -0.00014 0.00001 0.00019 -0.00013 0.00001 0.00000 -0.00007 0.00006 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00003 0.00000 -0.00001 0.00000 0.00005 0.00004 -0.00010 -0.00012 -0.00009 0.00011 -0.00003 -0.00004 0.00015 -0.00010 0.00003 -0.00010 0.00008 -0.00001 -0.00001 0.00004 -0.00003 -0.00018 0.00020 -0.00002 0.00007 -0.00010 0.00003 -0.00007 0.00007 0.00000 -0.00009 0.00018 -0.00009 0.00003 -0.00001 -0.00001 0.00001 -0.00012 0.00011 -0.00001 0.00006 -0.00005 -0.00003 0.00010 -0.00007 0.00005 -0.00009 0.00004 -0.00005 0.00002 0.00003 0.00001 0.00002 -0.00003 0.00002 -0.00004 0.00002 -0.00003 -0.00002 0.00005 0.00003 0.00000 -0.00002 0.00011 0.00000 0.00000 0.00001 0.00000 -0.00010 -0.00001 0.00000 0.00001 -0.00006 0.00007 0.00001 0.00001 -0.00001 0.00005 -0.00007 0.00006 -0.00002 0.00002 -0.00005 -0.00014 0.00005 -0.00011 0.00008 0.00001 0.00002 0.00003 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 0.00008 0.00007 0.00006 0.00002 -0.00004 -0.00008 -0.00009 0.00011 -0.00009 0.00011 0.00009 -0.00011 0.00009 -0.00010 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00008 -0.00008 -0.00004 0.00002 -0.00004 0.00003 -0.00003 0.00015 -0.00006 0.00014 -0.00007 0.00005 0.00004 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00006 0.00004 -0.00004 0.00000 -0.00019 -0.00021 0.00001 0.00022 -0.00009 0.00021 -0.00011 0.00005 0.00021 -0.00005 0.00007 0.00020 0.00000 -0.00021 0.00000 0.00032 0.00002 -0.00014 -0.00001 0.00005 -0.00004 0.00016 -0.00001 -0.00007 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00002 -0.00001 0.00001 0.00035 0.00035 0.00005 -0.00004 -0.00001 0.00033 -0.00001 -0.00026 0.00011 0.00010 -0.00021 0.00037 -0.00008 -0.00005 0.00013 0.00019 -0.00001 -0.00018 -0.00043 -0.00008 0.00052 -0.00034 0.00040 -0.00006 0.00009 0.00006 -0.00013 0.00026 -0.00010 -0.00015 0.00010 -0.00024 0.00014 0.00016 -0.00013 -0.00003 -0.00004 0.00014 -0.00010 -0.00012 0.00017 -0.00005 0.00007 -0.00003 -0.00001 -0.00002 -0.00004 0.00002 0.00008 -0.00011 0.00003 0.00015 0.00007 0.00012 -0.00019 -0.00012 -0.00003 -0.00044 0.00012 0.00018 0.00005 0.00011 -0.00004 0.00011 0.00030 -0.00031 -0.00019 -0.00033 -0.00002 0.00012 0.00021 0.00013 0.00018 0.00196 -0.00015 0.00133 -0.00078 -0.00190 0.00069 -0.00127 0.00132 0.00025 0.00025 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-0.00045 0.00075 0.00031 0.00107 0.00051 0.00009 -0.00077 -0.00038 -0.00113 0.00087 -0.00055 -0.00055 -0.00196 -0.00606 0.00154 -0.00466 0.00294 0.00125 0.00134 0.00131 -0.00016 -0.00008 -0.00010 -0.00173 -0.00147 0.00509 0.00536 0.00250 0.00034 -0.00470 -0.00686 -0.00309 0.00424 -0.00300 0.00433 0.00382 -0.00371 0.00374 -0.00380 -0.00125 -0.00118 -0.00127 -0.00117 -0.00110 -0.00120 -0.00028 0.00102 -0.00214 0.00001 0.00167 0.00045 0.00142 0.00021 0.00436 -0.00329 0.00467 -0.00298 0.00243 0.00226 -0.00001 -0.00018 -0.00034 -0.00126 -0.00017 -0.00109 0.00036 0.00014 0.00019 -0.00002 -0.00015 -0.00005 0.00074 0.00084 -0.00004 0.00035 -0.00012 0.00027 0.00001 0.00012 0.00024 0.00035 0.00022 0.00011 -0.00024 -0.00035 2.67346 2.81250 2.66749 2.81592 2.39981 2.38698 2.61901 2.68031 2.78826 2.63745 2.63206 1.92574 2.72199 2.69505 2.79839 2.61236 2.59592 2.65342 2.71480 2.76519 2.70737 2.68857 2.63024 2.06692 2.67082 2.67548 2.06602 2.64195 2.07779 2.08420 2.08434 2.06427 2.07850 2.08300 2.08283 2.08494 2.08401 1.84457 1.84501 2.08964 2.10457 2.08897 1.88151 2.16514 2.23653 2.21631 2.05415 2.01273 1.82920 1.83154 2.28202 2.16963 2.21643 2.11692 1.94984 1.93269 2.17783 2.17266 2.11949 2.06475 2.09895 2.14235 2.20489 1.93595 2.13011 2.11515 2.03792 2.04273 2.14719 2.09327 2.22082 1.92766 2.13471 2.12528 2.05694 2.10097 1.92959 2.23089 2.12270 1.87775 1.92059 1.92124 1.92393 1.92326 1.89722 2.04201 2.12202 2.11916 1.87216 1.92195 1.92160 1.92910 1.92997 1.88938 1.87769 1.90335 1.90322 1.90095 1.90101 1.97520 3.13203 -0.01293 0.02028 -2.03895 2.07951 0.01258 -3.13240 -0.02017 2.04061 -2.08083 3.14037 -0.00039 -0.00140 3.14102 3.13865 0.00024 -0.00277 -3.14117 3.13430 1.03781 -1.05284 -0.00747 -2.10396 2.08858 -0.00115 3.13989 3.13916 -0.00298 0.00055 -3.14097 -3.13969 0.00197 3.14059 0.00152 -0.00070 -3.13976 -3.13935 -0.00091 0.00194 3.14038 0.00429 -2.09585 2.10529 -3.13703 1.04601 -1.03604 3.14130 -0.00106 0.00030 -3.14136 -3.14091 0.00140 0.00119 -3.13969 0.00167 3.14062 -3.14057 -0.00162 -0.00113 3.14043 3.14053 -0.00109 3.14024 -0.00260 -0.00132 3.13903 -3.14095 0.00027 0.00062 -3.14135 3.13880 0.00095 -0.00159 -3.13944 0.00022 -3.13823 3.13864 0.00018 0.00051 -3.14129 -3.14070 0.00069 -3.13879 0.00301 -0.00091 3.14088 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000558 0.000091 0.008444 0.002065 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.119090e-06 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 R37 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 11 12 12 15 15 16 17 17 18 19 19 19 20 21 21 21 22 22 16 22 18 22 13 14 10 14 19 9 11 23 13 14 21 10 11 10 13 12 15 17 16 24 18 20 25 20 26 27 28 29 30 31 32 33 34 1.4148 1.4883 1.4116 1.4901 1.27 1.2631 1.3861 1.4183 1.4756 1.3955 1.3929 1.019 1.4399 1.4261 1.4809 1.3822 1.374 1.4042 1.4367 1.4632 1.4324 1.423 1.3919 1.0938 1.4132 1.4156 1.0933 1.3981 1.0995 1.1029 1.103 1.0923 1.0999 1.1023 1.1022 1.1032 1.1028 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0005|-DE/DX = 0.0006|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 A60 A61 A62 A63 16 18 10 10 14 9 9 11 13 13 14 10 6 6 10 5 5 8 6 6 8 11 11 15 3 3 7 4 4 5 12 12 16 1 1 15 12 12 20 2 2 16 5 5 5 26 26 27 17 17 18 7 7 7 30 30 31 1 1 1 2 2 33 1 2 5 5 5 6 6 6 7 7 7 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 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 22 22 14 19 19 11 23 23 14 21 21 11 10 13 13 8 9 9 8 12 12 15 17 17 7 9 9 5 7 7 16 24 24 15 18 18 20 25 25 16 20 20 26 27 28 27 28 28 18 29 29 30 31 32 31 32 32 2 33 34 33 34 34 105.6977 105.725 119.7395 120.5638 119.6967 107.8186 124.0095 128.17 126.9613 117.7179 115.3208 104.8248 104.9418 130.7573 124.3009 127.0296 121.2614 111.7089 110.7056 124.8175 124.4767 121.4777 118.2711 120.2512 122.7595 126.2822 110.9577 122.0437 121.1767 116.7791 117.0389 123.0781 119.883 127.2371 110.4421 122.3205 121.78 117.8099 120.4101 110.5541 127.8276 121.6181 107.5937 110.0312 110.0671 110.2384 110.194 108.7128 116.9913 121.6063 121.4024 107.2706 110.1228 110.0851 110.5292 110.5855 108.2544 107.5679 109.0471 109.0389 108.906 108.9151 113.213 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 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 22 22 16 16 16 22 22 18 18 18 14 14 19 19 10 10 19 19 10 10 10 14 14 14 11 11 23 23 9 9 23 23 14 14 21 21 13 13 21 21 13 13 13 14 14 14 11 11 10 10 6 6 13 13 6 6 10 10 6 6 8 8 11 11 17 17 11 11 15 15 12 12 24 24 1 1 15 15 12 12 25 25 2 2 16 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 16 16 22 22 22 18 18 22 22 22 10 10 10 10 14 14 14 14 19 19 19 19 19 19 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 21 21 21 21 21 21 10 10 11 11 10 10 10 10 13 13 13 13 12 12 12 12 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 20 20 20 20 20 20 20 15 18 2 33 34 16 20 1 33 34 8 9 8 9 4 7 4 7 26 27 28 26 27 28 10 13 10 13 8 12 8 12 3 9 3 9 4 5 4 5 30 31 32 30 31 32 5 9 6 12 5 8 5 8 3 7 3 7 15 17 15 17 16 24 16 24 20 25 20 25 1 18 1 18 2 20 2 20 18 29 18 29 17 29 17 179.473 -0.7154 1.1193 -116.841 119.0859 0.6916 -179.4782 -1.1114 116.9401 -119.1581 179.88 0.009 -0.0491 180.0799 180.1787 -0.0744 0.1084 -180.1447 179.5102 59.3858 -60.3984 -0.4189 -120.5434 119.6724 0.0336 179.9866 179.569 -0.478 -0.1112 -179.9839 -179.6214 0.5059 180.1194 -0.1558 0.1317 -180.1435 -180.0907 0.1602 -0.1027 180.1481 0.3172 -120.0162 120.6972 -179.6719 59.9946 -59.292 179.9993 -0.1194 0.1398 -179.987 -180.0566 0.0543 -0.0135 -179.9026 -0.1542 180.1329 -180.2091 0.078 -0.2043 179.8036 179.9401 -0.052 179.9421 -0.0764 -0.066 179.9156 -179.9837 0.0075 0.0241 -179.9847 179.8484 0.0573 -0.1338 -179.9248 0.015 -179.8274 179.8375 -0.005 0.0286 -179.9895 -179.9624 0.0195 -179.8519 0.1662 -0.0386 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = 0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 288.1741999999998 AuxInfo=1/0/N:19,21,17,20,15,22,12,18,16,9,11,10,13,14,6,8,5,7,3,4,2,1/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,19.1,20.1/rA:34OOO1O1NNNN2C3C3C3C3C3C3C3C3C3C3CC3CCHHHHHHHHHHHH/rB:;;;;;;;s6;s5s8s9;s6s8;s11;s3s7s9;s4s5s7;s12;s1s15;s12;s2s16;s5;s17s18;s7;s1s2;s6;s15;s17;s19;s19;s19;s20;s21;s21;s21;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.373546 0.000000 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0.96823 0.84271 1.30619 1.06410 1.04898 0.43846 0.19979 0.37160 1.13242 0.85927 0.96893 0.83595 1.11031 1.24369 1.06687 0.24649 0.37946 0.38482 1.15915 0.83109 0.81961 0.71946 0.95415 0.96995 1.17007 0.03691 0.11159 0.41412 1.15915 0.83107 0.83057 0.74310 0.97784 1.01475 1.12780 0.14936 0.16033 0.43155 1.15927 0.83099 0.82695 0.72234 0.96594 0.95265 1.14579 0.11191 0.08011 0.43582 1.15979 0.83026 0.88429 0.77608 0.89391 1.10232 0.91312 -0.06330 0.28545 0.30554 1.17416 0.81409 0.74493 0.34623 0.82101 0.90513 0.91742 -0.04077 -0.00288 0.24161 1.17428 0.81407 0.76431 0.32181 0.85324 0.89750 0.83941 -0.06737 0.10507 0.20798 1.17439 0.81398 0.77217 0.34726 0.92901 0.79578 0.82447 -0.11831 0.12075 0.21848 1.17426 0.81390 0.74987 0.44225 0.89092 0.91222 0.83528 -0.10232 -0.22316 0.11644 1.17440 0.81390 0.78599 0.18186 0.87771 0.88043 0.78427 0.11874 0.08465 0.15615 1.17439 0.81436 0.78597 0.15027 0.86597 0.85314 0.80725 0.06643 0.12029 0.15547 1.17425 0.81404 0.74135 0.55370 0.90698 0.91875 0.83779 0.13576 0.19993 0.22770 1.17435 0.81389 0.77374 0.29834 0.90686 0.82587 0.84684 -0.06383 0.05960 0.17175 1.17435 0.81402 0.75020 0.56590 0.92121 0.90781 0.79479 0.09827 0.14278 0.21146 1.17436 0.81393 0.77587 0.29548 0.75751 0.94951 0.86964 -0.01145 0.03845 0.16471 1.17424 0.81438 0.73387 0.71102 0.99130 0.73988 0.95736 0.20291 0.08174 0.21138 1.17429 0.81412 0.74638 0.53170 0.91977 0.91209 0.82046 0.03875 0.15350 0.22419 1.17424 0.81437 0.73370 0.70348 0.79600 0.92750 0.96278 0.09524 0.17779 0.22010 1.17459 0.81395 0.77974 0.61308 0.80314 0.73529 0.97250 0.05261 0.08203 0.19242 0.48971 0.17022 0.51412 0.22131 0.51065 0.21997 0.50065 0.22888 0.50861 0.24400 0.50912 0.24626 0.51232 0.22656 0.50143 0.22948 0.50834 0.24224 0.50836 0.24228 0.51596 0.23934 0.51604 0.23988 -4.9216 0.0467 -0.1298 4.9235 -120.2284 -127.7567 -125.9418 4.8464 -1.4010 -2.3065 4.4139 -3.1144 -1.2995 4.8464 -1.4010 -2.3065 -229.7133 52.5344 3.4112 -20.5040 -76.7392 10.9917 -2.5969 2.3375 -2.7525 -2.6753 -10036.9737 -1574.6851 -248.9164 -31.3014 -232.1478 99.8437 -24.6002 -3.9479 -1.4969 -2030.7574 -1765.9752 -293.6868 -8.9529 66.2398 -1.5052 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 0 288.1741999999998 AuxInfo=1/0/N:19,21,17,20,15,22,12,18,16,9,11,10,13,14,6,8,5,7,3,4,2,1/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,19.1,20.1/rA:34OOO1O1NNNN2C3C3C3C3C3C3C3C3C3C3CC3CCHHHHHHHHHHHH/rB:;;;;;;;s6;s5s8s9;s6s8;s11;s3s7s9;s4s5s7;s12;s1s15;s12;s2s16;s5;s17s18;s7;s1s2;s6;s15;s17;s19;s19;s19;s20;s21;s21;s21;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.402936 0.000000 7.996411 9.493439 0.000000 10.747846 11.341648 4.723914 0.000000 8.569949 9.018746 4.202581 2.346913 0.000000 5.432847 6.547944 3.099454 5.440429 3.547372 0.000000 9.166317 10.175165 2.380131 2.343993 2.422339 3.736808 0.000000 6.259833 6.544358 4.720075 4.816463 2.477724 2.276207 4.120725 0.000000 6.822080 7.820225 2.415826 4.081260 2.431687 1.395527 2.370055 2.306106 0.000000 7.201943 7.771987 3.694089 3.588627 1.386066 2.220331 2.749238 1.382187 1.404222 0.000000 5.031840 5.659996 4.411524 5.766582 3.539065 1.392874 4.543187 1.373953 2.253268 2.184031 0.000000 3.765042 4.196830 5.626118 7.192877 4.913342 2.531499 5.995383 2.510946 3.667578 3.605052 1.463228 0.000000 7.912853 9.121936 1.269957 3.695397 2.933138 2.574764 1.439888 3.678582 1.436681 2.511908 3.666725 5.037340 0.000000 9.512896 10.195770 3.712203 1.263147 1.418262 4.179105 1.426085 3.740293 2.818487 2.425479 4.570197 6.016863 2.564433 0.000000 2.514358 3.643905 5.853769 8.236761 6.059434 3.007490 6.734346 3.804778 4.368164 4.688217 2.526213 1.432423 5.563227 7.007123 0.000000 1.414753 2.321739 7.225377 9.531268 7.294230 4.394278 8.110729 4.919553 5.741217 5.951293 3.767339 2.408707 6.954698 8.320836 1.391880 0.000000 4.182619 3.754135 6.871710 7.723994 5.377783 3.787379 6.899879 2.917485 4.707785 4.257122 2.477594 1.423021 6.135648 6.655622 2.476015 2.782090 0.000000 2.322788 1.411560 8.224008 9.930097 7.608289 5.214308 8.791942 5.135327 6.448691 6.361552 4.261936 2.799831 7.779009 8.785965 2.457220 1.413230 2.398998 0.000000 9.226573 9.305805 5.678177 2.827362 1.475599 4.690254 3.784426 2.973498 3.783433 2.485681 4.296043 5.464833 4.408672 2.502485 6.777554 7.868286 5.554641 7.925539 0.000000 3.647284 2.523466 8.103473 9.135277 6.788452 5.005052 8.287987 4.332909 6.047330 5.669608 3.794633 2.480080 7.457868 8.071187 2.890408 2.454309 1.415612 1.398110 6.896431 0.000000 10.412826 11.560435 2.826354 2.725593 3.750555 5.041268 1.480926 5.601648 3.744269 4.228921 5.972835 7.408848 2.500006 2.456286 8.046172 9.435089 8.363843 10.192845 4.958695 9.742919 0.000000 1.488307 1.490066 9.395393 11.837107 9.579989 6.683298 10.412603 7.163944 8.045528 8.251880 6.070540 4.668229 9.222446 10.632405 3.678324 2.314296 4.655511 2.313630 10.067307 3.686257 11.714749 0.000000 5.037031 6.496649 3.008514 6.206606 4.482424 1.019011 4.265207 3.262643 2.139318 3.203717 2.175499 2.885959 2.913646 4.947194 2.852812 4.217317 4.278444 5.263601 5.686549 5.323325 5.403520 6.402741 0.000000 2.798586 4.476636 5.205846 8.183298 6.166707 2.751378 6.433674 4.184981 4.142171 4.782836 2.813023 2.226741 5.135183 6.924861 1.093773 2.156544 3.485157 3.440928 7.086952 3.983620 7.633258 4.193470 2.240302 0.000000 5.275734 4.684246 6.993956 7.148393 4.820635 4.038603 6.643954 2.523724 4.664834 3.903299 2.645759 2.161462 6.095225 6.183734 3.450628 3.874785 1.093286 3.401310 4.752282 2.183129 8.124816 5.697590 4.733178 4.375072 0.000000 10.300824 10.404774 6.102115 2.310556 2.089785 5.584900 3.936379 4.041036 4.521448 3.367286 5.330470 6.545161 4.862748 2.517308 7.834939 8.952077 6.652821 9.025035 1.099533 7.988346 4.846932 11.161882 6.548993 8.090882 5.834260 0.000000 9.028850 8.958953 6.142286 3.587471 2.123378 4.844912 4.413107 2.949173 4.118074 2.789786 4.273402 5.298494 4.893103 3.228334 6.647741 7.653419 5.238580 7.607558 1.102916 6.522739 5.624921 9.787341 5.846497 7.049479 4.381502 1.806767 0.000000 9.042553 8.975249 6.145408 3.579827 2.123876 4.854797 4.411373 2.963461 4.124081 2.797140 4.286344 5.313450 4.895009 3.223571 6.661229 7.668417 5.256110 7.624322 1.102979 6.540476 5.621535 9.805268 5.854172 7.060588 4.400384 1.806329 1.792637 0.000000 4.499264 2.838840 9.053422 9.688014 7.354490 5.958271 9.054262 4.981960 6.899821 6.358101 4.672004 3.474713 8.329742 8.699932 3.982717 3.449022 2.194986 2.177018 7.256221 1.092339 10.526957 4.230414 6.352905 5.075803 2.541523 8.320425 6.811475 6.829830 0.000000 10.219132 11.572548 2.279282 3.803835 4.511272 5.032953 2.090478 6.020370 3.904279 4.706072 6.150673 7.522453 2.487335 3.363992 7.971346 9.360604 8.612030 10.247252 5.836120 9.943959 1.099901 11.586111 5.186427 7.420601 8.508395 5.841302 6.458608 6.455166 10.803288 0.000000 11.040195 12.126599 3.580451 2.696786 4.070031 5.677269 2.128700 6.068338 4.368816 4.706545 6.533779 7.971968 3.227400 2.738566 8.659950 10.038280 8.865818 10.752453 5.124921 10.252250 1.102282 12.319467 6.079151 8.282607 8.568418 4.874304 5.666915 5.939141 10.999433 1.809738 0.000000 11.046951 12.133081 3.588439 2.688063 4.067231 5.682726 2.128152 6.070649 4.372284 4.707336 6.537954 7.977111 3.231111 2.732782 8.665973 10.044959 8.870640 10.758875 5.120997 10.257742 1.102182 12.328696 6.084196 8.288514 8.572328 4.871087 5.938422 5.658617 11.004644 1.810272 1.786321 0.000000 2.122236 2.121964 9.927001 12.448413 10.206545 7.286112 10.999429 7.809153 8.647134 8.880333 6.713827 5.337241 9.794920 11.243208 4.332624 3.033649 5.324506 3.032132 10.699849 4.339851 12.281578 1.103238 6.969689 4.772712 6.346272 11.789633 10.338798 10.516625 4.809703 12.127766 12.824054 12.962444 0.000000 2.121775 2.121725 9.952273 12.477330 10.234062 7.310957 11.026848 7.835484 8.673080 8.907019 6.738806 5.360634 9.820855 11.271088 4.352085 3.049362 5.347790 3.047793 10.727590 4.359340 12.309490 1.102763 6.991328 4.789635 6.370735 11.819211 10.523580 10.385242 4.827112 12.153934 12.980292 12.863835 1.841814 0.000000 0.8276883 0.1170683 0.1027681 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= 233 233 233 233 233 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 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= 12246 NPrTT= 64044 LenC2= 9989 LenP2D= 32095. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 4.21D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 233 233 233 233 233 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1058.91376677880 -1058.59074314915 0.323023629652 -1059.19454673659 -0.603803587444 -1059.26131663804 -0.066769901446 -1059.28661746084 -0.025300822800 -1059.29356066511 -0.006943204279 -1059.29454310948 -0.000982444364 -1059.29459638719 -0.000053277708 -1059.29460930683 -0.000012919647 -1059.29464047630 -0.000031169463 -1059.29464264570 -0.000002169399 -1059.29464099348 0.000001652218 -1059.29464427152 -0.000003278046 -1059.29464436408 -0.000000092556 -1059.29464436724 -0.000000003159 -1059.29464436732 -0.000000000078 -1059.29464436733 -0.000000000015 -1059.29464436736 -0.000000000024 -1059.29464437 18 1.055137223923e+03 -5.861026549539e+03 2.053033059445e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 200154 IEndB= 200154 NGot= 402653184 MDV= 402529451 LenX= 402529451 LenY= 402469474 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.93631117e+00 1.83536749e-02 -5.10609355e-02 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 8 8 7 7 7 7 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 -0.001134055 -0.014223009 0.006775912 -0.014499902 0.008492680 -0.003923055 -0.005829123 -0.079599922 -0.012933919 0.061203996 0.026766708 0.006636979 -0.006134276 0.000158515 0.000273803 0.013943150 0.020687709 0.006936803 0.002606684 0.006498302 0.001081001 0.000572288 -0.003332336 -0.002073150 0.003492674 0.009197597 0.002422274 -0.004257125 -0.019111362 -0.004163866 0.005289275 0.003942233 -0.000515806 0.016949563 -0.006801013 0.003935810 0.000502255 0.066370857 0.010685329 -0.053383184 -0.020597935 -0.005445223 0.005493941 -0.000702398 -0.002501406 -0.006005028 0.016149310 -0.008492595 -0.000975090 0.016314259 -0.005420012 0.010735846 -0.016302129 0.007253832 0.001617446 0.001679529 0.000431883 0.005651430 0.008237690 -0.003077255 0.000550207 -0.001730217 -0.000229663 -0.006976707 -0.002680633 0.001388757 -0.006212425 -0.010033170 -0.003020912 0.001689904 -0.003721186 0.002519796 0.001230546 -0.002419819 0.000883405 -0.003463514 -0.006154214 -0.001276513 -0.000366876 -0.001385135 -0.000869071 -0.000437778 -0.001241220 0.000164221 -0.001902812 0.002241448 -0.001197978 -0.004720405 0.005658417 0.000720206 -0.000868708 0.001705606 -0.000456232 -0.000858514 0.001470455 0.000886394 -0.006745345 -0.003278274 0.000109273 -0.006758337 -0.002257345 0.002490979 0.079599922 0.014956823 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1059.30874494878 -1059.30963962649 -0.000894677710 -1059.30959085698 0.000048769518 -1059.30964571781 -0.000054860830 -1059.30967598807 -0.000030270259 -1059.30967738854 -0.000001400470 -1059.30967692592 0.000000462615 -1059.30967962744 -0.000002701515 -1059.30968004268 -0.000000415242 -1059.30968004946 -0.000000006778 -1059.30968004960 -0.000000000147 -1059.30968004970 -0.000000000095 -1059.30968004971 -0.000000000007 -1059.30968005 13 1.054605985280e+03 -5.847721206727e+03 2.046600171238e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 200154 IEndB= 200154 NGot= 402653184 MDV= 402529451 LenX= 402529451 LenY= 402469474 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. Fock matrices will be formed incrementally for 20 cycles. 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 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 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 V V V V V V V V -18.831195 -18.829769 -18.748564 -18.746083 -14.080673 -14.069321 -14.060920 -14.014421 -10.042954 -10.035238 -10.022238 -9.998275 -9.991968 -9.991380 -9.989966 -9.960595 -9.948548 -9.940441 -9.934083 -9.933997 -9.926874 -9.923654 -1.048766 -0.988422 -0.967498 -0.965796 -0.953724 -0.896622 -0.860503 -0.827768 -0.812000 -0.746753 -0.713641 -0.709415 -0.672807 -0.657021 -0.640528 -0.609595 -0.604473 -0.587907 -0.580428 -0.570470 -0.539271 -0.503376 -0.489214 -0.484450 -0.479175 -0.475412 -0.457841 -0.453744 -0.431318 -0.424323 -0.413969 -0.410273 -0.408216 -0.405643 -0.387703 -0.381333 -0.378553 -0.369467 -0.364581 -0.354673 -0.350819 -0.346700 -0.345048 -0.336502 -0.335180 -0.332124 -0.311315 -0.295998 -0.258683 -0.255016 -0.242374 -0.239490 -0.233783 -0.215965 -0.211360 -0.191177 -0.094676 -0.055943 -0.047237 -0.029550 0.008169 0.011457 0.025383 0.033225 0.062399 0.066192 0.074519 0.085504 0.085717 0.089631 0.096097 0.108920 0.114476 0.122376 0.130198 0.139628 0.144648 0.152612 0.163489 0.163536 0.167824 0.168657 0.171687 0.177617 0.179886 0.191866 0.194577 0.202576 0.203633 0.215951 0.220529 0.228468 0.232923 0.237668 0.243590 0.247157 0.253345 0.264642 0.270740 0.274321 0.281283 0.284295 0.297991 0.305374 0.306969 0.313073 0.317107 0.326370 0.326935 0.331830 0.337401 0.343624 0.354944 0.358187 0.368885 0.369246 0.371053 0.381158 0.383826 0.384578 0.398755 0.402152 0.414821 0.422015 0.432155 0.441718 0.442788 0.463837 0.474017 0.477711 0.479714 0.493127 0.509111 0.513137 0.522276 0.541695 0.550586 0.571489 0.582530 0.593613 0.609081 0.616161 0.632753 0.634199 0.651037 0.656607 0.689816 0.699807 0.726000 0.734686 0.739665 0.773235 0.781800 0.787506 0.790029 0.796367 0.799518 0.808651 0.814028 0.817325 0.822562 0.863274 0.867043 0.882804 0.893476 0.915408 0.925451 0.935121 0.944239 0.953184 0.967155 0.998721 1.011730 1.032042 1.042305 1.050869 1.059612 1.064917 1.084145 1.102565 1.124518 1.132179 1.142112 1.153328 1.158965 1.190030 1.201788 1.220060 1.245096 1.272965 1.344977 1.414077 1.430106 1.442450 1.458258 1.545045 1.676143 1.708592 1.729329 1.737118 22.251859 22.386917 22.411224 22.437554 22.484079 22.538566 22.551232 22.557712 22.570268 22.588731 22.666422 22.689337 22.694761 22.758818 31.461165 31.478108 31.500366 31.571721 41.511165 41.523634 41.549690 41.559231 29.116275 29.116325 29.117672 29.117475 22.044066 22.044953 22.045771 22.046206 15.958839 15.959610 15.956140 15.954810 15.953561 15.953883 15.952542 15.951258 15.954222 15.953933 15.954709 15.957098 15.954667 15.956973 2.309312 2.100166 2.011536 2.815024 2.480705 2.196349 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1.983762 1.866427 1.423772 2.451071 2.348493 1.461170 1.974133 2.012089 1.443138 2.710695 2.980308 2.037119 2.664037 1.507160 2.780272 1.552351 2.187076 2.405632 3.020556 3.154832 2.066417 2.361676 3.145747 2.266698 2.179933 2.184328 2.351605 3.010910 2.178582 2.306809 2.252175 2.309186 2.675808 2.485331 2.482944 2.659739 2.521221 2.588525 2.726580 2.573962 2.638358 2.865475 2.523429 2.907628 2.692347 2.958615 2.881820 2.847889 2.760771 2.642962 2.862000 2.847351 2.726843 2.799229 2.821235 2.814135 2.766907 2.913080 2.780558 2.556507 2.551590 2.540318 2.801997 2.763434 3.012514 2.837309 2.883234 2.914594 2.798794 2.922865 2.884339 2.721570 2.899910 2.886882 3.603908 3.203759 3.905894 4.081482 4.279129 5.191976 5.203542 5.411498 5.442235 57.405910 57.409955 57.396944 57.392872 57.407809 57.405515 57.393467 57.398913 57.398839 57.400941 57.397790 57.396951 57.396797 57.382936 80.072030 80.073400 80.072693 80.069070 105.844582 105.838941 105.844522 105.842963 1.054605985280D+03 PT3282.500S Sat Mar 3 00:11:41 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O O O O N N N N 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 -0.248940 -0.239717 -0.231743 -0.228214 -0.186089 -0.425516 -0.231766 -0.087465 0.079075 0.089705 0.122026 0.390339 0.141898 0.206469 -0.510253 0.192579 -0.380769 0.172004 -0.618072 -0.335263 -0.605199 -0.219352 0.340064 0.264575 0.269385 0.270467 0.247392 0.244620 0.261120 0.269088 0.249423 0.249360 0.244694 0.244077 0.00000 -14.06932 -14.06092 -14.01442 -10.04295 -10.03524 -10.02224 -9.99828 -9.99197 -9.99138 -9.98997 -9.96059 -9.94855 -9.94044 -9.93408 -9.93400 -9.92687 -9.92365 -1.04877 -0.98842 -0.96750 -0.96580 -0.95372 -0.89662 -0.86050 -0.82777 -0.81200 -0.74675 -0.71364 -0.70942 -0.67281 -0.65702 -0.64053 -0.60959 -0.60447 -0.58791 -0.58043 -0.57047 -0.53927 -0.50338 -0.48921 -0.48445 -0.47918 -0.47541 -0.45784 -0.45374 -0.43132 -0.42432 -0.41397 -0.41027 -0.40822 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0.79003 0.79637 0.79952 0.80865 0.81403 0.81732 0.82256 0.86327 0.86704 0.88280 0.89348 0.91541 0.92545 0.93512 0.94424 0.95318 0.96716 0.99872 1.01173 1.03204 1.04230 1.05087 1.05961 1.06492 1.08414 1.10257 1.12452 1.13218 1.14211 1.15333 1.15896 1.19003 1.20179 1.22006 1.24510 1.27296 1.34498 1.41408 1.43011 1.44245 1.45826 1.54505 1.67614 1.70859 1.72933 1.73712 22.25186 22.38692 22.41122 22.43755 22.48408 22.53857 22.55123 22.55771 22.57027 22.58873 22.66642 22.68934 22.69476 22.75882 31.46117 31.47811 31.50037 31.57172 41.51116 41.52363 41.54969 41.55923 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 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|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|V|V|V|V|V|V|V|V -18.83120 -18.82977 -18.74856 -18.74608 -14.08067 -14.06932 -14.06092 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13241 0.85925 0.95399 0.90939 0.94207 1.13118 1.33347 0.16153 0.37032 0.47239 1.13242 0.85925 0.95497 0.90884 1.03408 1.04469 1.32635 0.26763 0.25673 0.46905 1.13253 0.85917 0.97265 0.86658 1.30223 1.02136 1.04971 0.45269 0.21710 0.39303 1.13251 0.85919 0.97213 0.85904 1.07533 1.24129 1.06640 0.25973 0.39621 0.40247 1.15913 0.83108 0.82106 0.70948 0.95961 0.97442 1.16919 0.02973 0.09845 0.41646 1.15914 0.83106 0.82918 0.74545 0.97691 1.00916 1.13554 0.13726 0.15654 0.44028 1.15926 0.83100 0.82723 0.71855 0.97165 0.95016 1.14332 0.10930 0.06633 0.44044 1.15975 0.83027 0.88158 0.77265 0.89756 1.11140 0.91355 -0.08093 0.28334 0.31191 1.17414 0.81405 0.74780 0.32767 0.82923 0.91192 0.91421 -0.05637 -0.00812 0.23729 1.17425 0.81403 0.76545 0.30452 0.85598 0.90579 0.84421 -0.06829 0.10639 0.20845 1.17438 0.81396 0.77237 0.32792 0.92936 0.79974 0.82548 -0.12323 0.18010 0.20661 1.17429 0.81391 0.74825 0.47346 0.88675 0.92255 0.81366 -0.09253 -0.38974 0.22347 1.17446 0.81393 0.78226 0.22342 0.86735 0.86954 0.77527 0.12628 0.06953 0.16963 1.17443 0.81436 0.78501 0.16425 0.85956 0.84293 0.80181 0.06040 0.12543 0.16542 1.17427 0.81405 0.74044 0.56350 0.89801 0.93682 0.81270 0.13748 0.14860 0.25556 1.17437 0.81390 0.77104 0.32165 0.89518 0.81975 0.85100 -0.06264 0.01647 0.20531 1.17436 0.81403 0.75091 0.57315 0.92346 0.93375 0.75569 0.08308 0.14170 0.22700 1.17439 0.81393 0.77378 0.32045 0.75055 0.96455 0.84484 -0.01407 0.00227 0.20539 1.17423 0.81436 0.73563 0.71006 0.99805 0.73227 0.96507 0.19850 0.07482 0.21357 1.17432 0.81412 0.74612 0.54980 0.91496 0.93131 0.79013 0.02826 0.12943 0.24671 1.17424 0.81434 0.73571 0.70187 0.79764 0.93002 0.96502 0.08917 0.17025 0.22076 1.17463 0.81398 0.77845 0.62302 0.80017 0.65937 1.03068 0.05678 0.05203 0.21384 0.48524 0.17313 0.51291 0.25733 0.50977 0.20899 0.50317 0.22389 0.50921 0.24449 0.50926 0.24458 0.51019 0.23262 0.50406 0.22807 0.50845 0.24095 0.50844 0.24078 0.51386 0.24285 0.51388 0.24210 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 O O N N N N 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 -0.266011 -0.254001 -0.267049 -0.264297 -0.168617 -0.420519 -0.217238 -0.081091 0.108196 0.089237 0.093302 0.425934 0.128342 0.206404 -0.481426 0.193959 -0.377135 0.163918 -0.616550 -0.325155 -0.599020 -0.202955 0.341625 0.229761 0.281236 0.272941 0.246303 0.246166 0.257186 0.267875 0.250591 0.250774 0.243289 0.244026 0.00000 -2.08405398e+00 1.56197226e-01 6.33152931e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.2971 0.3970 0.0161 5.3120 -122.5313 -128.8075 -127.0634 5.4499 -0.4046 0.0436 3.6027 -2.6734 -0.9293 5.4499 -0.4046 0.0436 -260.0497 65.4295 -4.0234 -28.6371 -83.2671 1.5812 -1.0562 -2.3043 -2.7923 0.7921 -10143.9966 -1681.7268 -145.0339 6.1536 -5.9286 81.8589 15.9563 2.5785 14.5473 -2114.0952 -1769.4504 -303.8067 4.5720 -0.5182 14.0424 0 -1059.30968 5.261E-9 1.963E-4 2.6785454,-1.9876018,-0.6909436,4.0518505,-0.300785,0.0324373 C01 [X(C14H12N4O4)] -2.084054 0.1561972 0.0063315 @ -0.000019419 -0.000242913 -0.000005812 -0.000255521 0.000207939 -0.000020508 0.000108228 -0.000534426 -0.000219963 0.000506466 0.000230231 -0.000217781 -0.000159573 0.000150240 -0.000075357 -0.000047797 -0.000145406 -0.000343470 0.000255101 0.000268466 -0.000253855 -0.000313833 -0.000003412 -0.000203932 0.000207359 0.000176869 -0.000220471 0.000462585 -0.000404676 0.000193635 0.000190964 0.000177344 0.000246651 0.000041314 0.000252197 -0.000055640 -0.000480636 0.000360593 0.000516773 -0.000596175 -0.000222364 0.000498188 -0.000232653 -0.000197650 0.000016587 -0.000022085 0.000207643 -0.000040379 0.000203264 -0.000156186 -0.000002301 0.000282166 -0.000176358 0.000017648 0.000053509 -0.000038572 -0.000030047 -0.000114558 -0.000001353 0.000019275 -0.000016221 -0.000079966 -0.000024472 0.000243720 0.000091975 0.000005750 -0.000129133 0.000025925 0.000169348 0.000104289 0.000039032 0.000026108 -0.000063386 0.000048317 0.000003797 -0.000003034 -0.000032779 0.000003682 -0.000001323 0.000008995 -0.000024003 -0.000020122 0.000016064 0.000021645 0.000016702 0.000039555 -0.000014170 -0.000020784 0.000006572 0.000000489 -0.000004658 0.000024381 -0.000023463 0.000023299 -0.000011615 0.000014713 -0.000097122 -0.000044619 -0.000005304 -0.000100933 -0.000040043 0.000026639 288.1741999999998 AuxInfo=1/0/N:19,21,17,20,15,22,12,18,16,9,11,10,13,14,6,8,5,7,3,4,2,1/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,19.1,20.1/rA:34OOO1O1NNNN2C3C3C3C3C3C3C3C3C3C3CC3CCHHHHHHHHHHHH/rB:;;;;;;;s6;s5s8s9;s6s8;s11;s3s7s9;s4s5s7;s12;s1s15;s12;s2s16;s5;s17s18;s7;s1s2;s6;s15;s17;s19;s19;s19;s20;s21;s21;s21;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000267104 EM64L-G09RevD.01 3-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C14H12N4O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 288.1741999999998 0 1 AuxInfo=1/0/N:19,21,17,20,15,22,12,18,16,9,11,10,13,14,6,8,5,7,3,4,2,1/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,19.1,20.1/rA:34OOO1O1NNNN2C3C3C3C3C3C3C3C3C3C3CC3CCHHHHHHHHHHHH/rB:;;;;;;;s6;s5s8s9;s6s8;s11;s3s7s9;s4s5s7;s12;s1s15;s12;s2s16;s5;s17s18;s7;s1s2;s6;s15;s17;s19;s19;s19;s20;s21;s21;s21;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27346.inp" -scrdir="/scratch/" chk=000267104-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 000267104 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 16 16 14 14 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 2 2 2 2 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 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| 0.000594 0.000197 0.027164 0.008288 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -7.478964e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1687.2053995401 244 576 244 78 78 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 0 288.1741999999998 AuxInfo=1/0/N:19,21,17,20,15,22,12,18,16,9,11,10,13,14,6,8,5,7,3,4,2,1/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,19.1,20.1/rA:34OOO1O1NNNN2C3C3C3C3C3C3C3C3C3C3CC3CCHHHHHHHHHHHH/rB:;;;;;;;s6;s5s8s9;s6s8;s11;s3s7s9;s4s5s7;s12;s1s15;s12;s2s16;s5;s17s18;s7;s1s2;s6;s15;s17;s19;s19;s19;s20;s21;s21;s21;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.402936 0.000000 7.996411 9.493440 0.000000 10.747845 11.341648 4.723914 0.000000 8.569949 9.018746 4.202581 2.346912 0.000000 5.432846 6.547944 3.099455 5.440429 3.547372 0.000000 9.166316 10.175165 2.380131 2.343993 2.422339 3.736808 0.000000 6.259833 6.544359 4.720075 4.816462 2.477724 2.276207 4.120725 0.000000 6.822080 7.820226 2.415826 4.081260 2.431687 1.395528 2.370055 2.306106 0.000000 7.201942 7.771987 3.694089 3.588627 1.386066 2.220330 2.749238 1.382187 1.404221 0.000000 5.031840 5.659996 4.411524 5.766582 3.539065 1.392873 4.543186 1.373953 2.253268 2.184031 0.000000 3.765042 4.196831 5.626117 7.192877 4.913341 2.531498 5.995383 2.510946 3.667578 3.605051 1.463228 0.000000 7.912852 9.121936 1.269957 3.695397 2.933137 2.574764 1.439888 3.678581 1.436681 2.511907 3.666725 5.037339 0.000000 9.512896 10.195770 3.712203 1.263147 1.418262 4.179105 1.426085 3.740293 2.818487 2.425479 4.570196 6.016863 2.564433 0.000000 2.514357 3.643906 5.853769 8.236761 6.059434 3.007490 6.734346 3.804779 4.368164 4.688218 2.526214 1.432423 5.563227 7.007123 0.000000 1.414753 2.321740 7.225376 9.531268 7.294230 4.394277 8.110728 4.919552 5.741217 5.951292 3.767339 2.408707 6.954697 8.320835 1.391879 0.000000 4.182618 3.754135 6.871710 7.723993 5.377783 3.787378 6.899879 2.917485 4.707785 4.257122 2.477594 1.423021 6.135647 6.655622 2.476015 2.782089 0.000000 2.322788 1.411560 8.224008 9.930097 7.608289 5.214307 8.791942 5.135328 6.448691 6.361552 4.261936 2.799831 7.779008 8.785965 2.457220 1.413229 2.398998 0.000000 9.226572 9.305805 5.678177 2.827361 1.475599 4.690254 3.784426 2.973497 3.783432 2.485682 4.296043 5.464832 4.408671 2.502485 6.777554 7.868286 5.554641 7.925539 0.000000 3.647284 2.523466 8.103473 9.135277 6.788452 5.005052 8.287987 4.332910 6.047331 5.669608 3.794634 2.480081 7.457868 8.071188 2.890409 2.454309 1.415612 1.398110 6.896431 0.000000 10.412825 11.560435 2.826354 2.725593 3.750555 5.041268 1.480926 5.601648 3.744269 4.228921 5.972835 7.408847 2.500006 2.456286 8.046173 9.435089 8.363843 10.192845 4.958695 9.742919 0.000000 1.488308 1.490065 9.395393 11.837107 9.579989 6.683298 10.412603 7.163945 8.045528 8.251880 6.070541 4.668229 9.222446 10.632405 3.678324 2.314297 4.655511 2.313630 10.067306 3.686257 11.714749 0.000000 5.037031 6.496649 3.008514 6.206605 4.482423 1.019012 4.265206 3.262643 2.139318 3.203717 2.175499 2.885959 2.913645 4.947194 2.852813 4.217317 4.278444 5.263601 5.686549 5.323326 5.403520 6.402741 0.000000 2.798585 4.476635 5.205846 8.183298 6.166707 2.751378 6.433674 4.184981 4.142172 4.782836 2.813023 2.226741 5.135183 6.924861 1.093772 2.156543 3.485157 3.440928 7.086952 3.983620 7.633258 4.193469 2.240303 0.000000 5.275733 4.684246 6.993956 7.148393 4.820635 4.038602 6.643954 2.523724 4.664834 3.903299 2.645759 2.161462 6.095224 6.183734 3.450628 3.874784 1.093286 3.401310 4.752282 2.183129 8.124816 5.697590 4.733178 4.375072 0.000000 10.300824 10.404775 6.102116 2.310555 2.089786 5.584900 3.936380 4.041036 4.521448 3.367287 5.330471 6.545162 4.862748 2.517309 7.834940 8.952076 6.652822 9.025036 1.099534 7.988346 4.846933 11.161883 6.548993 8.090883 5.834261 0.000000 9.028849 8.958953 6.142286 3.587470 2.123378 4.844912 4.413107 2.949173 4.118074 2.789786 4.273402 5.298494 4.893102 3.228334 6.647741 7.653419 5.238580 7.607558 1.102917 6.522739 5.624921 9.787341 5.846497 7.049479 4.381502 1.806767 0.000000 9.042552 8.975249 6.145408 3.579826 2.123876 4.854796 4.411372 2.963461 4.124081 2.797139 4.286343 5.313450 4.895009 3.223570 6.661230 7.668417 5.256110 7.624322 1.102978 6.540476 5.621535 9.805268 5.854171 7.060588 4.400385 1.806330 1.792637 0.000000 4.499264 2.838840 9.053422 9.688014 7.354490 5.958271 9.054261 4.981961 6.899822 6.358101 4.672004 3.474713 8.329741 8.699932 3.982717 3.449022 2.194986 2.177018 7.256221 1.092338 10.526957 4.230413 6.352906 5.075803 2.541523 8.320426 6.811476 6.829831 0.000000 10.219131 11.572547 2.279282 3.803835 4.511271 5.032953 2.090477 6.020369 3.904278 4.706071 6.150673 7.522452 2.487335 3.363992 7.971346 9.360603 8.612029 10.247252 5.836119 9.943959 1.099901 11.586111 5.186426 7.420601 8.508394 5.841302 6.458608 6.455165 10.803288 0.000000 11.040195 12.126600 3.580451 2.696787 4.070031 5.677270 2.128701 6.068338 4.368816 4.706545 6.533779 7.971968 3.227400 2.738566 8.659951 10.038280 8.865818 10.752453 5.124921 10.252251 1.102282 12.319467 6.079151 8.282607 8.568418 4.874304 5.666915 5.939140 10.999434 1.809738 0.000000 11.046951 12.133082 3.588439 2.688064 4.067231 5.682727 2.128152 6.070649 4.372284 4.707335 6.537954 7.977111 3.231111 2.732782 8.665974 10.044958 8.870640 10.758875 5.120997 10.257742 1.102182 12.328696 6.084195 8.288515 8.572328 4.871087 5.938422 5.658616 11.004644 1.810272 1.786321 0.000000 2.122236 2.121964 9.927001 12.448412 10.206544 7.286112 10.999428 7.809154 8.647134 8.880332 6.713827 5.337241 9.794919 11.243208 4.332623 3.033649 5.324506 3.032132 10.699848 4.339851 12.281578 1.103238 6.969690 4.772711 6.346272 11.789633 10.338798 10.516625 4.809703 12.127766 12.824054 12.962444 0.000000 2.121775 2.121725 9.952273 12.477331 10.234062 7.310957 11.026848 7.835485 8.673081 8.907020 6.738807 5.360635 9.820855 11.271089 4.352085 3.049363 5.347790 3.047793 10.727591 4.359341 12.309490 1.102764 6.991329 4.789635 6.370736 11.819212 10.523581 10.385242 4.827113 12.153934 12.980292 12.863835 1.841814 0.000000 C14H12N4O4 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 0 288.1741999999998 AuxInfo=1/0/N:19,21,17,20,15,22,12,18,16,9,11,10,13,14,6,8,5,7,3,4,2,1/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,19.1,20.1/rA:34OOO1O1NNNN2C3C3C3C3C3C3C3C3C3C3CC3CCHHHHHHHHHHHH/rB:;;;;;;;s6;s5s8s9;s6s8;s11;s3s7s9;s4s5s7;s12;s1s15;s12;s2s16;s5;s17s18;s7;s1s2;s6;s15;s17;s19;s19;s19;s20;s21;s21;s21;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8276883 0.1170683 0.1027681 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= 12246 NPrTT= 64044 LenC2= 9989 LenP2D= 32095. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 4.21D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 233 233 233 233 233 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1058.92637759518 -1058.48697231711 0.439405278067 -1059.04791715943 -0.560944842326 -1059.28883478127 -0.240917621839 -1059.29817199234 -0.009337211065 -1059.30841068339 -0.010238691048 -1059.30945727952 -0.001046596130 -1059.30959570176 -0.000138422246 -1059.30965001497 -0.000054313207 -1059.30965553955 -0.000005524576 -1059.30967798815 -0.000022448602 -1059.30968079448 -0.000002806330 -1059.30967942320 0.000001371282 -1059.30968209090 -0.000002667706 -1059.30968217580 -0.000000084895 -1059.30968217982 -0.000000004019 -1059.30968217988 -0.000000000066 -1059.30968217994 -0.000000000053 -1059.30968217996 -0.000000000025 -1059.30968218 19 1.054605974419e+03 -5.847721243262e+03 2.046600187122e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 200554 IEndB= 200554 NGot= 402653184 MDV= 402529051 LenX= 402529051 LenY= 402469074 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. Fock matrices will be formed incrementally for 20 cycles. 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= 402652596 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 700000000 NMat= 105 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 105 NMatS0= 105 NMatT0= 0 NMatD0= 105 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.29D-14 1.00D-09 XBig12= 1.12D+03 2.66D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.29D-14 1.00D-09 XBig12= 2.61D+02 2.68D+00. 102 vectors produced by pass 2 Test12= 1.29D-14 1.00D-09 XBig12= 1.39D+00 1.14D-01. 102 vectors produced by pass 3 Test12= 1.29D-14 1.00D-09 XBig12= 1.79D-03 5.43D-03. 86 vectors produced by pass 4 Test12= 1.29D-14 1.00D-09 XBig12= 4.77D-07 8.97D-05. 25 vectors produced by pass 5 Test12= 1.29D-14 1.00D-09 XBig12= 4.14D-11 6.65D-07. 2 vectors produced by pass 6 Test12= 1.29D-14 1.00D-09 XBig12= 4.84D-15 6.73D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 521 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 223.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 386.645 -7.625 198.528 -0.072 0.002 86.572 683.661 -34.672 473.628 0.001 0.094 134.318 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3346.300S Sat Mar 3 00:25:46 2018 -18.83119 -18.82977 -18.74856 -18.74608 -14.08067 -14.06932 -14.06092 -14.01442 -10.04296 -10.03524 -10.02224 -9.99828 -9.99197 -9.99138 -9.98997 -9.96059 -9.94855 -9.94044 -9.93408 -9.93400 -9.92687 -9.92365 -1.04877 -0.98842 -0.96750 -0.96580 -0.95372 -0.89662 -0.86050 -0.82777 -0.81200 -0.74675 -0.71364 -0.70942 -0.67281 -0.65702 -0.64053 -0.60959 -0.60447 -0.58791 -0.58043 -0.57047 -0.53927 -0.50338 -0.48921 -0.48445 -0.47917 -0.47541 -0.45784 -0.45374 -0.43132 -0.42432 -0.41397 -0.41027 -0.40822 -0.40564 -0.38770 -0.38133 -0.37855 -0.36947 -0.36458 -0.35467 -0.35082 -0.34670 -0.34505 -0.33650 -0.33518 -0.33212 -0.31132 -0.29600 -0.25868 -0.25502 -0.24237 -0.23949 -0.23378 -0.21596 -0.21136 -0.19118 -0.09468 -0.05594 -0.04724 -0.02955 0.00817 0.01146 0.02538 0.03323 0.06240 0.06619 0.07452 0.08550 0.08572 0.08963 0.09610 0.10892 0.11448 0.12238 0.13020 0.13963 0.14465 0.15261 0.16349 0.16354 0.16782 0.16865 0.17169 0.17762 0.17989 0.19187 0.19458 0.20258 0.20363 0.21596 0.22053 0.22847 0.23293 0.23767 0.24359 0.24716 0.25334 0.26464 0.27074 0.27432 0.28128 0.28430 0.29799 0.30537 0.30697 0.31307 0.31711 0.32637 0.32694 0.33183 0.33740 0.34362 0.35495 0.35819 0.36889 0.36925 0.37105 0.38116 0.38383 0.38457 0.39876 0.40215 0.41482 0.42201 0.43215 0.44172 0.44279 0.46384 0.47402 0.47771 0.47971 0.49313 0.50911 0.51314 0.52228 0.54170 0.55059 0.57149 0.58253 0.59361 0.60908 0.61616 0.63275 0.63420 0.65104 0.65661 0.68981 0.69981 0.72600 0.73469 0.73966 0.77323 0.78180 0.78751 0.79003 0.79637 0.79952 0.80865 0.81403 0.81732 0.82256 0.86327 0.86704 0.88280 0.89347 0.91540 0.92545 0.93512 0.94424 0.95318 0.96715 0.99872 1.01173 1.03204 1.04230 1.05087 1.05961 1.06492 1.08414 1.10257 1.12451 1.13218 1.14211 1.15333 1.15896 1.19003 1.20179 1.22006 1.24509 1.27296 1.34498 1.41408 1.43011 1.44245 1.45826 1.54505 1.67614 1.70859 1.72933 1.73712 22.25186 22.38692 22.41122 22.43756 22.48408 22.53857 22.55123 22.55771 22.57027 22.58873 22.66642 22.68934 22.69476 22.75882 31.46117 31.47811 31.50036 31.57172 41.51116 41.52363 41.54969 41.55923 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 O O N N N N 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 -0.266019 -0.254009 -0.267050 -0.264290 -0.168632 -0.420525 -0.217256 -0.081083 0.108190 0.089242 0.093303 0.425933 0.128345 0.206408 -0.481428 0.193964 -0.377125 0.163921 -0.616551 -0.325158 -0.599014 -0.202935 0.341626 0.229763 0.281232 0.272943 0.246302 0.246170 0.257186 0.267874 0.250592 0.250771 0.243287 0.244020 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 21 22 O O O O N N N N C C C C C C C C C C C C C C -0.266019 -0.254009 -0.267050 -0.264290 -0.168632 -0.078899 -0.217256 -0.081083 0.108190 0.089242 0.093303 0.425933 0.128345 0.206408 -0.251665 0.193964 -0.095893 0.163921 0.148865 -0.067971 0.170222 0.284371 0.00000 -2.08302748e+00 1.68976960e-01 7.89659633e-03 3.86644932e+02 -7.62488530e+00 1.98527663e+02 -7.23509645e-02 2.43985520e-03 8.65718914e+01 -42.1847 -7.9631 -2.8713 -1.1424 -0.0011 -0.0010 -0.0009 20.3963 39.7557 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 -42.1144 20.3847 39.7457 64.1637 88.1097 96.4695 104.7659 118.2777 131.2152 186.1548 195.8248 206.2415 217.5843 231.6865 295.9214 306.1583 339.2030 351.0000 366.1661 371.8413 392.9045 421.5435 449.0735 475.1142 491.5954 537.6128 581.6459 588.2097 643.0429 655.9456 665.3859 678.0175 698.0537 702.7652 711.4721 733.7024 739.8222 766.7367 779.8762 832.2791 834.3857 854.3739 858.8182 931.0521 942.2751 964.8711 968.7376 976.3531 1037.1659 1049.5689 1063.8213 1085.5650 1109.1452 1120.0117 1130.0756 1131.8609 1144.7900 1195.9900 1223.2225 1227.9880 1253.1106 1265.5325 1280.2381 1290.3748 1323.4578 1364.7757 1381.4537 1396.0358 1417.8680 1423.5974 1431.2771 1462.3603 1472.8795 1473.7406 1478.7747 1479.7099 1485.5178 1503.7468 1546.8501 1578.9068 1606.0497 1615.3241 1627.4198 1655.1899 3006.4873 3012.3121 3020.6203 3095.4338 3101.9035 3104.5448 3137.4753 3139.7102 3161.6314 3169.6227 3189.1352 3593.3695 2.2614 5.5799 6.6904 6.4789 2.7294 1.2387 1.2294 2.9755 6.4662 4.7408 5.5960 7.6940 7.6297 6.7688 6.3784 3.0133 6.7351 3.7371 7.8104 5.4300 7.6631 3.3187 9.1842 7.1677 6.1127 7.4973 6.1617 5.5483 2.4365 6.8654 1.8656 9.4260 9.1811 10.3974 6.5389 3.5755 11.1236 4.9381 6.7282 6.5768 1.4015 1.6801 8.8602 4.4700 4.9449 1.3476 3.6446 5.6396 3.1609 2.6325 1.4569 2.7048 4.1284 1.0368 1.3004 1.3018 1.3853 3.2225 2.2921 2.7042 3.7446 1.5986 3.6533 5.4138 4.0937 1.3092 4.6395 5.0813 1.6404 1.8384 1.4618 3.2863 1.0515 1.2465 1.0777 1.0441 1.2540 3.1669 5.1228 8.2270 7.9654 10.2905 7.9456 10.4133 1.0337 1.0328 1.0535 1.1026 1.1192 1.1022 1.1025 1.1009 1.0925 1.0893 1.0970 1.0816 0.0024 0.0014 0.0062 0.0157 0.0125 0.0068 0.0080 0.0245 0.0656 0.0968 0.1264 0.1928 0.2128 0.2141 0.3291 0.1664 0.4566 0.2713 0.6170 0.4423 0.6970 0.3475 1.0912 0.9533 0.8704 1.2767 1.2282 1.1310 0.5936 1.7404 0.4867 2.5530 2.6359 3.0255 1.9502 1.1340 3.5872 1.7104 2.4110 2.6841 0.5749 0.7226 3.8503 2.2830 2.5868 0.7392 2.0152 3.1675 2.0034 1.7086 0.9715 1.8780 2.9924 0.7663 0.9785 0.9826 1.0697 2.7158 2.0206 2.4026 3.4644 1.5085 3.5279 5.3111 4.2246 1.4368 5.2167 5.8347 1.9430 2.1952 1.7643 4.1407 1.3439 1.5951 1.3885 1.3470 1.6305 4.2192 7.2220 12.0839 12.1053 15.8200 12.3986 16.8087 5.5053 5.5214 5.6632 6.2245 6.3447 6.2588 6.3943 6.3943 6.4341 6.4478 6.5738 8.2282 15.0982 0.2565 0.1231 0.1619 0.0758 0.2122 1.1714 3.8009 0.0074 14.4748 3.5240 5.1863 2.7686 0.1434 0.0042 2.1399 1.8645 8.2690 41.0004 0.0547 6.9073 2.7268 10.1863 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