Gaussian 09 GINC-KIMIK2025 CBGUSER 000261067 EM64L-G09RevD.01 9-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 300.2261999999998 0 1 AuxInfo=1/0/N:24,22,23,18,19,20,21,15,17,12,14,16,9,7,8,10,6,5,13,11,3,4,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1/rA:36O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s3;s5;s5;s6;s7;s3s9;s1s4s6;s7;s2s4s8;s8s12;s9;s4;s10;s15;s17s18;s16;s16;s20;s21;s22s23;s3;s12;s14;s15;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30786.inp" -scrdir="/scratch/" chk=000261067.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000261067 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 16 16 14 14 12 12 12 12 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 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 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 2 2 0 0 0 0 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 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 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 R38 R39 R40 1 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 12 12 14 15 15 16 16 17 17 18 18 19 20 20 21 21 22 22 23 23 24 11 13 5 10 25 11 13 16 6 7 8 11 9 12 13 14 10 15 17 14 26 27 18 28 20 21 19 29 19 30 31 22 32 23 33 24 34 24 35 36 1.2048 1.2013 1.3988 1.4219 1.0086 1.4539 1.4542 1.4433 1.3806 1.4654 1.4223 1.482 1.4561 1.3801 1.5054 1.3777 1.4382 1.394 1.3968 1.4202 1.0907 1.0907 1.3971 1.0886 1.4067 1.4068 1.3963 1.0859 1.4058 1.0892 1.0912 1.396 1.0922 1.3959 1.0922 1.3982 1.0899 1.3983 1.0898 1.0874 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A64 A65 A66 5 5 10 11 11 13 3 3 6 5 5 8 5 5 9 6 6 13 7 7 10 3 3 9 1 1 4 7 7 14 2 2 4 8 8 12 9 9 18 4 4 20 10 10 19 15 15 19 17 17 18 16 16 22 16 16 23 20 20 24 21 21 24 22 22 23 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 10 25 25 13 16 16 6 7 7 8 11 11 9 12 12 13 14 14 10 15 15 9 17 17 4 6 6 14 26 26 4 8 8 12 27 27 18 28 28 20 21 21 19 29 29 19 30 30 18 31 31 22 32 32 23 33 33 24 34 34 24 35 35 23 36 36 108.2376 125.309 126.4532 111.078 124.4194 124.5026 131.3176 109.4724 119.2099 118.4328 131.4127 110.1543 105.8072 120.5245 133.6682 107.973 123.0759 128.9509 107.3911 133.1874 119.4215 109.0916 128.9502 121.9582 125.5616 129.156 105.2821 119.885 120.6466 119.4684 125.1336 129.3546 105.5114 118.8717 120.9923 120.136 118.6442 120.4724 120.8835 119.8501 119.79 120.3599 117.1144 121.5818 121.3038 121.2409 119.563 119.1961 121.6209 119.2232 119.1559 119.3427 120.9046 119.7479 119.3456 120.871 119.7786 120.6477 119.3841 119.9681 120.6456 119.3964 119.958 119.6579 120.1703 120.1718 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 10 10 25 25 5 5 25 25 13 13 16 16 11 11 16 16 11 11 13 13 3 3 7 7 3 3 6 6 5 5 11 11 5 5 8 8 5 5 12 12 5 5 9 9 6 6 14 14 6 6 13 13 7 7 15 15 7 7 10 10 3 3 9 9 7 7 26 26 9 9 28 28 4 4 21 21 4 4 20 20 10 10 29 29 15 15 30 30 16 16 32 32 16 16 33 33 20 20 34 34 21 21 35 35 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 5 5 5 5 10 10 10 10 11 11 11 11 13 13 13 13 16 16 16 16 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 10 10 10 10 15 15 15 15 17 17 17 17 14 14 14 14 18 18 18 18 20 20 20 20 21 21 21 21 19 19 19 19 19 19 19 19 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 6 7 6 7 9 17 9 17 1 6 1 6 2 8 2 8 20 21 20 21 8 11 8 11 9 12 9 12 13 14 13 14 1 4 1 4 10 15 10 15 14 26 14 26 2 4 2 4 12 27 12 27 3 17 3 17 18 28 18 28 19 29 19 29 8 27 8 27 19 30 19 30 22 32 22 32 23 33 23 33 18 31 18 31 17 31 17 31 24 34 24 34 24 35 24 35 23 36 23 36 22 36 22 36 179.9936 0.02 -0.1447 179.8816 -0.0253 179.9851 -179.8849 0.1255 -179.657 0.1391 0.3174 -179.8864 -179.7049 0.0793 0.3207 -179.8952 158.0894 -21.9049 -21.9395 158.0662 179.9475 -0.2294 -0.081 179.7421 -0.0072 179.9853 -179.9845 0.008 -179.7655 0.1055 0.3759 -179.7532 -0.3691 179.8447 179.4651 -0.321 -0.0082 -179.9987 -179.9992 0.0103 0.0473 -179.9693 -179.9627 0.0207 179.4937 -0.278 -0.3673 179.861 -0.051 179.9471 179.7912 -0.2107 0.0207 -179.9889 -179.9873 0.0031 179.9893 -0.011 -0.0003 179.9995 179.9852 -0.0199 -0.0032 179.9917 -0.0264 179.9755 179.99 -0.0081 -0.0023 179.9998 179.998 0.0 179.8727 0.6697 -0.133 -179.336 179.8865 0.6886 -0.1077 -179.3057 0.0005 179.9994 -179.9944 0.0045 0.0022 -179.9967 -179.9998 0.0013 0.2466 -179.7813 179.459 -0.5689 0.2392 -179.8016 179.446 -0.5948 -0.118 179.8865 179.91 -0.0854 -0.1282 179.8672 179.9128 -0.0917 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 216 216 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 36 36 36 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= 14196 NPrTT= 74460 LenC2= 11730 LenP2D= 37596. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 2.80D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00420 0.00922 0.01018 0.01241 0.01510 0.01542 0.01635 0.01688 0.01712 0.01736 0.01755 0.01769 0.01807 0.01881 0.02015 0.02050 0.02056 0.02065 0.02076 0.02083 0.02086 0.02111 0.02119 0.02121 0.02127 0.02130 0.02135 0.02141 0.02148 0.02178 0.02202 0.03741 0.04462 0.14821 0.15771 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16008 0.16016 0.16086 0.21679 0.21981 0.22006 0.22166 0.22580 0.22969 0.23629 0.24115 0.24377 0.24674 0.24860 0.25000 0.25001 0.25025 0.25157 0.25455 0.25842 0.30820 0.31757 0.33092 0.34174 0.34563 0.34682 0.34734 0.34755 0.34803 0.34834 0.34864 0.34925 0.35022 0.35141 0.35331 0.35364 0.36899 0.37156 0.39789 0.40416 0.41029 0.41343 0.41675 0.42322 0.43047 0.44000 0.44600 0.44906 0.45601 0.45652 0.45997 0.46128 0.46276 0.46572 0.46896 0.47530 0.48208 0.50010 0.79014 1.03503 RFO step: Lambda=-5.30986925D-07. 1 2 3 0.00189698 0.00000208 0.00000000 0.00000132 0.00000047 0.00000047 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 R38 R39 R40 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 A64 A65 A66 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 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 2.38427 2.36881 2.62519 2.66363 1.92707 2.71633 2.74642 2.71907 2.64199 2.73549 2.66868 2.79069 2.75685 2.67542 2.82050 2.66342 2.72220 2.67396 2.66230 2.68200 2.06956 2.06696 2.66482 2.06998 2.67973 2.68003 2.66832 2.06880 2.69019 2.06908 2.07020 2.66607 2.06332 2.66570 2.06360 2.67112 2.07001 2.67113 2.07007 2.06990 1.90380 2.15937 2.21999 1.92325 2.18077 2.17916 2.28665 1.90907 2.08747 2.08363 2.28149 1.91807 1.85063 2.09205 2.34051 1.88112 2.13531 2.26676 1.86734 2.33273 2.08312 1.89394 2.25894 2.13031 2.21457 2.21830 1.85030 2.09926 2.09422 2.08970 2.18936 2.24178 1.85203 2.06865 2.09829 2.11624 2.07555 2.10689 2.10074 2.09538 2.09204 2.09576 2.04948 2.12301 2.11070 2.10882 2.09164 2.08272 2.11908 2.08159 2.08252 2.08758 2.09664 2.09885 2.08837 2.09572 2.09897 2.10549 2.08124 2.09645 2.10478 2.08188 2.09651 2.08432 2.09936 2.09950 -3.14083 0.00051 -0.00537 3.13597 -0.00088 3.14067 -3.13607 0.00548 3.13973 0.00405 -0.00517 -3.14085 3.13306 -0.00251 -0.00523 -3.14080 2.55012 -0.58904 -0.59525 2.54877 3.13850 -0.00279 -0.00282 3.13908 0.00005 -3.14095 3.14143 0.00043 -3.13870 0.00331 0.00265 -3.13853 0.00150 3.13716 -3.13981 -0.00415 -0.00058 3.14142 3.14030 -0.00089 0.00161 -3.14078 -3.13918 0.00161 -3.13546 -0.00013 0.00568 3.14101 -0.00127 3.14016 3.14084 -0.00092 0.00089 -3.14066 -3.14103 0.00060 3.14062 -0.00102 -0.00054 3.14101 3.14143 -0.00033 -0.00022 3.14121 -0.00120 3.14056 3.14118 -0.00024 0.00011 -3.14125 -3.14144 0.00038 3.13814 0.01301 -0.00588 -3.13101 3.13458 0.00926 -0.00458 -3.12991 -0.00022 3.14137 3.14153 -0.00006 0.00028 -3.14131 -3.14154 0.00005 0.01075 -3.13550 3.13585 -0.01040 0.01036 -3.13623 3.13565 -0.01093 -0.00506 3.13669 3.14123 -0.00020 -0.00557 3.13585 3.14105 -0.00071 0.00002 0.00018 -0.00004 -0.00005 0.00005 0.00016 -0.00001 -0.00009 0.00015 -0.00003 -0.00006 0.00007 0.00005 0.00016 0.00006 0.00009 -0.00005 0.00013 0.00010 0.00010 0.00001 0.00001 0.00010 0.00002 0.00003 0.00006 0.00010 0.00003 0.00008 0.00002 0.00002 0.00008 0.00002 0.00009 0.00000 0.00008 0.00003 0.00009 0.00003 0.00003 0.00006 0.00002 -0.00008 0.00004 0.00002 -0.00007 0.00003 -0.00004 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00007 0.00004 -0.00011 -0.00001 -0.00001 0.00002 -0.00002 0.00001 0.00001 0.00002 0.00006 -0.00007 -0.00001 0.00005 -0.00004 0.00004 0.00001 -0.00005 -0.00003 0.00005 -0.00001 -0.00001 0.00002 -0.00001 -0.00008 0.00008 -0.00001 0.00000 0.00002 -0.00002 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00003 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00002 0.00000 0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00004 0.00004 -0.00015 0.00011 -0.00002 -0.00006 0.00008 -0.00006 0.00002 0.00004 -0.00002 0.00001 0.00002 0.00001 0.00000 -0.00001 0.00017 0.00044 0.00004 0.00031 -0.00035 -0.00023 -0.00021 -0.00010 -0.00073 -0.00086 0.00024 0.00011 0.00147 0.00114 0.00050 0.00017 -0.00142 -0.00178 -0.00031 -0.00067 0.00021 0.00014 -0.00008 -0.00015 -0.00036 -0.00021 -0.00012 0.00002 0.00041 0.00011 0.00047 0.00017 0.00016 0.00029 0.00010 0.00023 0.00014 0.00014 -0.00003 -0.00003 0.00001 -0.00017 0.00020 0.00003 -0.00132 -0.00097 -0.00099 -0.00064 -0.00008 0.00019 -0.00045 -0.00018 0.00012 0.00002 0.00012 0.00001 -0.00003 -0.00001 -0.00003 -0.00001 -0.00012 -0.00007 0.00001 0.00006 0.00002 -0.00025 0.00020 -0.00008 0.00002 0.00000 0.00000 -0.00002 -0.00026 -0.00007 0.00010 0.00028 -0.00011 0.00016 -0.00046 -0.00019 -0.00002 0.00003 -0.00006 -0.00002 0.00000 -0.00004 0.00003 -0.00002 0.00029 0.00012 0.00010 -0.00007 0.00045 0.00024 0.00017 -0.00004 -0.00031 -0.00016 -0.00014 0.00001 -0.00006 -0.00021 0.00015 -0.00001 -0.00009 0.00005 -0.00007 -0.00014 0.00009 0.00035 -0.00004 -0.00025 0.00028 -0.00004 -0.00016 0.00028 0.00016 0.00029 0.00024 0.00015 -0.00016 0.00025 0.00020 0.00025 0.00001 0.00001 0.00022 0.00005 -0.00001 0.00006 0.00021 0.00009 0.00017 0.00007 0.00006 0.00017 0.00009 0.00018 0.00004 0.00019 0.00006 0.00021 0.00006 0.00009 0.00021 0.00027 -0.00048 0.00036 0.00004 -0.00040 0.00010 -0.00016 0.00006 -0.00008 0.00001 0.00006 0.00002 -0.00002 0.00000 0.00024 0.00018 -0.00042 0.00000 -0.00007 0.00007 -0.00007 0.00005 0.00002 -0.00004 0.00038 -0.00033 -0.00002 0.00036 -0.00034 0.00006 0.00027 -0.00033 -0.00012 0.00030 -0.00019 -0.00003 0.00012 -0.00009 -0.00038 0.00032 0.00006 0.00000 0.00011 -0.00011 -0.00004 0.00000 0.00004 -0.00002 -0.00005 0.00006 0.00005 -0.00017 0.00012 -0.00001 -0.00009 0.00010 -0.00009 0.00008 0.00001 -0.00005 0.00007 -0.00001 0.00004 -0.00002 -0.00003 0.00017 0.00040 0.00005 0.00028 -0.00031 -0.00022 -0.00020 -0.00011 -0.00066 -0.00081 0.00022 0.00007 0.00127 0.00108 0.00039 0.00020 -0.00313 -0.00347 -0.00213 -0.00246 0.00015 0.00012 -0.00010 -0.00012 -0.00032 -0.00018 -0.00013 0.00002 0.00043 0.00013 0.00045 0.00016 0.00009 0.00024 0.00006 0.00021 0.00013 0.00014 -0.00005 -0.00004 0.00002 -0.00017 0.00022 0.00003 -0.00112 -0.00092 -0.00080 -0.00060 -0.00009 0.00018 -0.00045 -0.00019 0.00010 0.00002 0.00010 0.00002 -0.00004 -0.00001 -0.00003 -0.00001 -0.00009 -0.00006 0.00001 0.00005 0.00001 -0.00026 0.00020 -0.00007 0.00002 0.00000 0.00000 -0.00002 -0.00024 -0.00019 0.00010 0.00015 -0.00008 0.00006 -0.00042 -0.00028 -0.00002 0.00003 -0.00005 -0.00001 0.00000 -0.00004 0.00002 -0.00002 0.00025 0.00012 0.00019 0.00007 0.00040 0.00023 0.00025 0.00009 -0.00027 -0.00014 -0.00015 -0.00001 -0.00005 -0.00018 0.00012 -0.00002 2.38418 2.36886 2.62512 2.66350 1.92716 2.71668 2.74638 2.71882 2.64227 2.73545 2.66852 2.79097 2.75701 2.67571 2.82074 2.66358 2.72203 2.67421 2.66250 2.68225 2.06958 2.06698 2.66503 2.07003 2.67972 2.68009 2.66853 2.06889 2.69036 2.06914 2.07026 2.66624 2.06341 2.66588 2.06363 2.67131 2.07007 2.67134 2.07013 2.06998 1.90401 2.15964 2.21951 1.92361 2.18081 2.17876 2.28675 1.90891 2.08753 2.08355 2.28150 1.91813 1.85065 2.09203 2.34051 1.88136 2.13549 2.26634 1.86734 2.33266 2.08319 1.89387 2.25899 2.13033 2.21453 2.21868 1.84997 2.09924 2.09458 2.08936 2.18942 2.24205 1.85171 2.06853 2.09859 2.11606 2.07552 2.10701 2.10065 2.09500 2.09236 2.09582 2.04948 2.12312 2.11058 2.10878 2.09164 2.08276 2.11907 2.08154 2.08258 2.08763 2.09647 2.09897 2.08836 2.09564 2.09907 2.10539 2.08132 2.09647 2.10473 2.08194 2.09650 2.08436 2.09935 2.09948 -3.14066 0.00091 -0.00532 3.13625 -0.00119 3.14045 -3.13626 0.00537 3.13907 0.00324 -0.00495 -3.14078 3.13433 -0.00143 -0.00484 -3.14060 2.54699 -0.59251 -0.59737 2.54631 3.13865 -0.00267 -0.00292 3.13895 -0.00027 -3.14112 3.14130 0.00045 -3.13827 0.00344 0.00310 -3.13837 0.00159 3.13740 -3.13975 -0.00394 -0.00044 3.14156 3.14025 -0.00093 0.00163 -3.14095 -3.13897 0.00164 -3.13658 -0.00105 0.00488 3.14041 -0.00135 3.14033 3.14039 -0.00111 0.00100 -3.14064 -3.14094 0.00062 3.14058 -0.00103 -0.00056 3.14101 3.14134 -0.00038 -0.00021 3.14126 -0.00119 3.14030 3.14138 -0.00031 0.00013 -3.14125 -3.14144 0.00036 3.13791 0.01283 -0.00578 -3.13085 3.13450 0.00931 -0.00501 -3.13019 -0.00024 3.14140 3.14148 -0.00007 0.00028 -3.14135 -3.14152 0.00003 0.01099 -3.13538 3.13605 -0.01033 0.01075 -3.13600 3.13591 -0.01085 -0.00534 3.13655 3.14108 -0.00021 -0.00563 3.13567 3.14117 -0.00072 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000180 0.000040 0.009688 0.001897 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.412416e-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 R37 R38 R39 R40 1 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 12 12 14 15 15 16 16 17 17 18 18 19 20 20 21 21 22 22 23 23 24 11 13 5 10 25 11 13 16 6 7 8 11 9 12 13 14 10 15 17 14 26 27 18 28 20 21 19 29 19 30 31 22 32 23 33 24 34 24 35 36 1.2617 1.2535 1.3892 1.4095 1.0198 1.4374 1.4533 1.4389 1.3981 1.4476 1.4122 1.4768 1.4589 1.4158 1.4925 1.4094 1.4405 1.415 1.4088 1.4193 1.0952 1.0938 1.4102 1.0954 1.4181 1.4182 1.412 1.0948 1.4236 1.0949 1.0955 1.4108 1.0919 1.4106 1.092 1.4135 1.0954 1.4135 1.0954 1.0953 -DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 A60 A61 A62 A63 A64 A65 A66 5 5 10 11 11 13 3 3 6 5 5 8 5 5 9 6 6 13 7 7 10 3 3 9 1 1 4 7 7 14 2 2 4 8 8 12 9 9 18 4 4 20 10 10 19 15 15 19 17 17 18 16 16 22 16 16 23 20 20 24 21 21 24 22 22 23 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 10 25 25 13 16 16 6 7 7 8 11 11 9 12 12 13 14 14 10 15 15 9 17 17 4 6 6 14 26 26 4 8 8 12 27 27 18 28 28 20 21 21 19 29 29 19 30 30 18 31 31 22 32 32 23 33 33 24 34 34 24 35 35 23 36 36 109.0799 123.7228 127.1963 110.1942 124.9487 124.8567 131.0153 109.3816 119.6031 119.3831 130.7198 109.8972 106.0332 119.8654 134.1014 107.78 122.3445 129.8755 106.9905 133.6554 119.3541 108.5149 129.4275 122.0576 126.8854 127.0992 106.0144 120.2788 119.99 119.7312 125.4409 128.4445 106.1136 118.5249 120.2233 121.2518 118.9205 120.7158 120.3637 120.0566 119.8651 120.0782 117.4267 121.6393 120.934 120.8267 119.8422 119.3311 121.4144 119.266 119.3195 119.6094 120.1286 120.2553 119.6549 120.0761 120.2623 120.6355 119.246 120.1179 120.5952 119.2829 120.1213 119.4227 120.2847 120.2926 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-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 = 0.0|-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 = -0.0001|-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 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 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 10 10 25 25 5 5 25 25 13 13 16 16 11 11 16 16 11 11 13 13 3 3 7 7 3 3 6 6 5 5 11 11 5 5 8 8 5 5 12 12 5 5 9 9 6 6 14 14 6 6 13 13 7 7 15 15 7 7 10 10 3 3 9 9 7 7 26 26 9 9 28 28 4 4 21 21 4 4 20 20 10 10 29 29 15 15 30 30 16 16 32 32 16 16 33 33 20 20 34 34 21 21 35 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 5 5 5 5 10 10 10 10 11 11 11 11 13 13 13 13 16 16 16 16 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 10 10 10 10 15 15 15 15 17 17 17 17 14 14 14 14 18 18 18 18 20 20 20 20 21 21 21 21 19 19 19 19 19 19 19 19 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 6 7 6 7 9 17 9 17 1 6 1 6 2 8 2 8 20 21 20 21 8 11 8 11 9 12 9 12 13 14 13 14 1 4 1 4 10 15 10 15 14 26 14 26 2 4 2 4 12 27 12 27 3 17 3 17 18 28 18 28 19 29 19 29 8 27 8 27 19 30 19 30 22 32 22 32 23 33 23 33 18 31 18 31 17 31 17 31 24 34 24 34 24 35 24 35 23 36 23 36 22 36 22 -179.9565 0.0291 -0.3077 179.6778 -0.0502 179.9471 -179.6835 0.3139 179.8931 0.2321 -0.2962 -179.9573 179.5112 -0.1438 -0.2997 -179.9546 146.1114 -33.7497 -34.1052 146.0337 179.8228 -0.1598 -0.1616 179.8558 0.0031 -179.9629 179.9905 0.0246 -179.8342 0.1895 0.1518 -179.8245 0.0862 179.7463 -179.8977 -0.2376 -0.033 179.9901 179.9259 -0.051 0.0924 -179.9532 -179.862 0.0924 -179.6486 -0.0075 0.3253 179.9664 -0.0725 179.9178 179.9569 -0.0528 0.0512 -179.9464 -179.9679 0.0345 179.944 -0.0585 -0.0307 179.9668 179.9906 -0.0188 -0.0124 179.9782 -0.069 179.9408 179.9765 -0.0137 0.0065 -179.9805 -179.991 0.0221 179.8023 0.7457 -0.3369 -179.3936 179.5984 0.5303 -0.2626 -179.3307 -0.0128 179.9872 179.9966 -0.0034 0.016 -179.984 -179.997 0.003 0.6158 -179.6512 179.6712 -0.5957 0.5934 -179.6926 179.6597 -0.6263 -0.2902 179.7193 179.9791 -0.0114 -0.3194 179.6711 179.969 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 300.2261999999998 AuxInfo=1/0/N:24,22,23,18,19,20,21,15,17,12,14,16,9,7,8,10,6,5,13,11,3,4,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1/rA:36O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s3;s5;s5;s6;s7;s3s9;s1s4s6;s7;s2s4s8;s8s12;s9;s4;s10;s15;s17s18;s16;s16;s20;s21;s22s23;s3;s12;s14;s15;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.656018 0.000000 3.330295 6.066001 0.000000 2.367053 2.359773 4.626224 0.000000 3.157616 4.788205 1.398805 3.696401 0.000000 2.429552 3.539677 2.532343 2.333709 1.380596 0.000000 4.593020 5.192716 2.338959 4.718027 1.465414 2.455222 0.000000 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-0.15365 -0.10358 0.22503 1.17428 0.81372 0.74848 0.50196 0.90151 0.93181 0.79890 -0.06435 -0.24908 0.22632 1.17426 0.81379 0.74877 0.43201 0.93108 0.89574 0.81812 -0.11114 -0.12188 0.22702 1.17436 0.81384 0.76251 0.32553 0.82778 0.94376 0.81115 -0.03580 -0.04866 0.20421 1.17447 0.81374 0.79047 0.20870 0.88840 0.88139 0.74783 0.15487 0.10007 0.15147 1.17434 0.81399 0.74917 0.57372 0.93215 0.94177 0.75611 0.16596 0.09781 0.23200 1.17449 0.81375 0.78984 0.23748 0.92661 0.84033 0.74196 0.12385 0.14669 0.15379 1.17432 0.81400 0.74820 0.56843 0.91469 0.95757 0.76366 0.09823 0.16398 0.22506 1.17433 0.81401 0.75121 0.54314 0.92206 0.95122 0.76141 0.04291 0.19666 0.23279 1.17436 0.81408 0.76467 0.29399 0.80587 0.93982 0.83983 -0.10955 -0.14430 0.14635 1.17428 0.81411 0.74606 0.53196 0.91608 0.94210 0.79601 0.03115 0.17701 0.24956 1.17436 0.81413 0.75242 0.51752 0.94044 0.91294 0.77378 0.14007 -0.02302 0.24849 1.17440 0.81412 0.75702 0.52357 0.93131 0.92935 0.75417 0.06202 0.02261 0.23938 1.17432 0.81405 0.75187 0.54477 0.91708 0.93971 0.78284 0.01807 0.18744 0.22596 1.17432 0.81405 0.75171 0.54419 0.94909 0.90704 0.78406 0.07555 0.12809 0.22805 1.17438 0.81410 0.75515 0.52289 0.93159 0.91166 0.77961 0.07146 0.05282 0.22415 1.17438 0.81410 0.75503 0.52243 0.91990 0.92322 0.78002 -0.02329 0.14872 0.22402 1.17438 0.81414 0.75551 0.51877 0.94057 0.90184 0.78132 0.13947 0.01371 0.20845 0.48901 0.17314 0.51628 0.23453 0.51285 0.22036 0.51848 0.23890 0.51780 0.23407 0.51812 0.24992 0.51734 0.25034 0.50966 0.20482 0.51009 0.20689 0.51868 0.25063 0.51883 0.25137 0.51970 0.24824 -3.9042 -1.0110 -0.0395 4.0332 -116.3989 -128.0840 -142.3979 -3.4548 -1.0647 -2.8335 12.5613 0.8763 -13.4376 -3.4548 -1.0647 -2.8335 -36.8439 -11.3031 1.2476 -53.6460 -27.6658 -10.2763 9.1061 3.9313 4.0799 -16.6227 -10151.2468 -1716.5733 -189.3964 -37.0649 -66.2047 -32.4969 8.1494 11.8664 25.8863 -2038.8656 -2180.1514 -353.5344 -59.1156 21.2592 13.3306 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 0 0 300.2261999999998 AuxInfo=1/0/N:24,22,23,18,19,20,21,15,17,12,14,16,9,7,8,10,6,5,13,11,3,4,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1/rA:36O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s3;s5;s5;s6;s7;s3s9;s1s4s6;s7;s2s4s8;s8s12;s9;s4;s10;s15;s17s18;s16;s16;s20;s21;s22s23;s3;s12;s14;s15;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.749780 0.000000 3.277641 6.097949 0.000000 2.415607 2.407551 4.609514 0.000000 3.150328 4.835997 1.389192 3.703782 0.000000 2.453680 3.566479 2.536468 2.327714 1.398081 0.000000 4.575850 5.250705 2.315162 4.729001 1.447560 2.459580 0.000000 3.583094 2.474983 3.769415 2.354564 2.426190 1.412206 2.806195 0.000000 5.344658 6.697419 2.313319 5.975346 2.321687 3.648243 1.458861 4.235861 0.000000 4.686830 7.101295 1.409534 5.886470 2.279649 3.654664 2.330573 4.652679 1.440524 0.000000 1.261702 3.575122 3.273911 1.437417 2.613285 1.476769 3.888362 2.365313 4.934136 4.619450 0.000000 5.263812 4.570562 3.643261 4.732683 2.478086 2.843227 1.415771 2.431301 2.647159 3.733830 4.300905 0.000000 3.592005 1.253522 4.883442 1.453341 3.672800 2.347188 4.280703 1.492545 5.686248 5.951998 2.370795 3.871693 0.000000 4.870936 3.177117 4.224099 3.738618 2.852358 2.471954 2.458643 1.409424 3.881884 4.714765 3.711585 1.419251 2.628979 0.000000 6.755511 7.837077 3.642784 7.328526 3.724534 5.011816 2.642068 5.432745 1.414997 2.464900 6.337298 3.420947 6.916966 4.811557 0.000000 3.023761 3.006802 5.824050 1.438872 5.064565 3.725319 6.156382 3.751270 7.366584 7.164853 2.550706 6.158142 2.563762 5.095879 8.737130 0.000000 5.669941 8.491864 2.548323 7.155187 3.657045 4.999118 3.679672 6.054522 2.492843 1.408830 5.817641 5.047307 7.324363 6.104434 2.882199 8.364829 0.000000 7.462154 9.107089 4.194573 8.373191 4.675709 6.048140 3.857218 6.659017 2.433244 2.803177 7.246963 4.797625 8.117952 6.162884 1.410161 9.739182 2.473024 0.000000 6.997839 9.389117 3.770132 8.295181 4.645149 6.039064 4.252495 6.915183 2.824000 2.410639 7.024659 5.457250 8.289007 6.701157 2.464265 9.572834 1.412016 1.423588 0.000000 4.318026 2.976560 6.988035 2.474895 6.117803 4.744424 7.070079 4.457210 8.360415 8.285204 3.759169 6.864916 3.063254 5.655229 9.687749 1.418051 9.526732 10.763371 10.688673 0.000000 2.989954 4.300447 6.125394 2.472643 5.627411 4.430507 6.867801 4.768448 7.934526 7.515860 3.050091 7.075778 3.771284 6.150553 9.335304 1.418209 8.584413 10.210187 9.875905 2.457240 0.000000 5.277677 4.250916 8.198603 3.761956 7.423251 6.065634 8.438500 5.851078 9.698988 9.537328 4.946300 8.267737 4.446398 7.053716 11.046087 2.445042 10.728781 12.085840 11.940407 1.410822 2.825904 0.000000 4.263749 5.260836 7.479272 3.760692 7.025862 5.824203 8.270269 6.090853 9.335470 8.879230 4.433256 8.443098 4.959437 7.455539 10.739209 2.445575 9.904110 11.597370 11.220897 2.826858 1.410626 2.441101 0.000000 5.264393 5.249157 8.421027 4.270691 7.823464 6.527743 8.975771 6.554371 10.142367 9.809360 5.226994 8.976646 5.240463 7.853715 11.530227 2.831821 10.906571 12.473908 12.190354 2.453727 2.453068 1.413498 1.413502 0.000000 2.757211 6.386610 1.019761 4.568530 2.131370 2.880277 3.291375 4.256756 3.303400 2.182804 3.140293 4.556293 5.136526 4.955322 4.580036 5.607712 2.933785 4.965098 4.301972 6.838597 5.707083 7.942628 6.995230 8.018948 0.000000 6.353889 5.326042 4.495488 5.767135 3.472890 3.938390 2.180328 3.426179 2.980102 4.297006 5.394192 1.095166 4.792262 2.180673 3.291429 7.176965 5.472912 4.699422 5.611885 7.806462 8.130884 9.211297 9.486946 9.976781 5.464527 0.000000 5.757816 3.021794 5.317330 4.264486 3.945851 3.456318 3.456689 2.175973 4.819996 5.759564 4.538469 2.195765 2.923780 1.093790 5.589795 5.487526 7.133057 6.981566 7.641389 5.820118 6.646248 7.183274 7.865569 8.106540 6.042701 2.529889 0.000000 7.432636 7.866823 4.500887 7.692553 4.300424 5.443322 2.983749 5.592636 2.187571 3.466114 6.859111 3.301310 7.081629 4.716869 1.095384 9.126848 3.977542 2.179459 3.457274 9.979742 9.839042 11.368219 11.245221 11.952474 5.486126 2.825666 5.315721 0.000000 5.608594 8.979716 2.882571 7.395622 4.193530 5.418784 4.519034 6.618105 3.490685 2.191218 5.990008 5.925021 7.765283 6.858844 3.976946 8.486565 1.094764 3.467058 2.186677 9.698890 8.547122 10.815945 9.799633 10.869360 2.881330 6.450281 7.922420 5.072270 0.000000 8.553372 10.009509 5.288713 9.401666 5.720375 7.073961 4.791031 7.594089 3.428456 3.897864 8.310524 5.569700 9.071670 6.973705 2.173477 10.783433 3.454238 1.094908 2.180023 11.780309 11.282059 13.117992 12.673744 13.536194 6.055116 5.290057 7.705785 2.508709 4.358117 0.000000 7.835600 10.457080 4.695589 9.280248 5.677184 7.060987 5.346167 7.986088 3.919336 3.407183 7.969416 6.549088 9.339606 7.796402 3.447998 10.519623 2.169410 2.180387 1.095504 11.661066 10.748220 12.882960 12.065446 13.075979 5.088691 6.670082 8.735457 4.350530 2.510388 2.496380 0.000000 4.809212 2.419105 7.099132 2.703618 6.092200 4.731967 6.867796 4.181854 8.217922 8.307809 4.036218 6.486508 2.789074 5.209241 9.479432 2.181137 9.604760 10.628351 10.680327 1.091861 3.446935 2.175976 3.918699 3.442647 7.088399 7.347849 5.227118 9.670337 9.881457 11.603984 11.687994 0.000000 2.426221 4.791206 5.504128 2.699028 5.184016 4.155375 6.491936 4.751607 7.429188 6.885863 2.776672 6.876110 4.045499 6.124491 8.827973 2.180838 7.869262 9.609148 9.185091 3.446688 1.092008 3.917890 2.175997 3.442333 5.002355 7.947136 6.752849 9.409712 7.765654 10.687465 10.012933 4.349723 0.000000 6.282012 4.705568 9.108905 4.640075 8.271889 6.905581 9.205495 6.551436 10.504347 10.418855 5.882719 8.924454 5.114958 7.654197 11.820547 3.434350 11.635802 12.902463 12.815870 2.168036 3.921287 1.095401 3.436454 2.179849 8.897880 9.813058 7.660152 12.082462 11.758396 13.915058 13.774646 2.496182 5.013274 0.000000 4.715611 6.264775 7.930343 4.638242 7.628856 6.524975 8.929468 6.929627 9.900495 9.325810 5.102698 9.212140 5.895362 8.304689 11.305763 3.435032 10.251484 12.077803 11.600504 3.922273 2.168286 3.436506 1.095432 2.179915 7.346563 10.270021 8.772734 11.875709 10.047457 13.161514 12.386385 5.014116 2.496806 4.346176 0.000000 6.261065 6.246081 9.461890 5.366032 8.902971 7.617594 10.068210 7.644237 11.223622 10.857758 6.298856 10.068804 6.312120 8.932783 12.615288 3.927162 11.925000 13.542509 13.226665 3.445678 3.445201 2.181586 2.181674 1.095341 9.017633 11.064054 9.153479 13.046166 11.844382 14.609162 14.093228 4.346986 4.346982 2.515527 2.515735 0.000000 0.7307592 0.1155133 0.1007741 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= 247 247 247 247 247 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 14196 NPrTT= 74460 LenC2= 11715 LenP2D= 37497. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 3.00D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 246 247 247 247 247 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1027.59924663835 -1027.70738495339 -0.108138315041 -1027.86385905546 -0.156474102070 -1027.13567399301 0.728185062454 -1027.94599167493 -0.810317681922 -1028.00192193646 -0.055930261532 -1028.00372388563 -0.001801949171 -1028.00377789051 -0.000054004879 -1028.00379951330 -0.000021622784 -1028.00382243954 -0.000022926242 -1028.00382164391 0.000000795627 -1028.00382292787 -0.000001283954 -1028.00382296991 -0.000000042045 -1028.00382302012 -0.000000050206 -1028.00382302230 -0.000000002185 -1028.00382302249 -0.000000000184 -1028.00382302250 -0.000000000015 -1028.00382302254 -0.000000000035 -1028.00382302 18 1.023889390578e+03 -6.013882774323e+03 2.151928082010e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=621353248. IVT= 230878 IEndB= 230878 NGot= 939524096 MDV= 327475529 LenX= 327475529 LenY= 327405392 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= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.53603136e+00 -3.97759849e-01 -1.55223736e-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 35 36 8 8 7 7 6 6 6 6 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 -0.003186197 -0.080733650 -0.002152767 0.042682210 0.066380295 0.001867394 -0.012113015 0.020354621 0.000478208 0.000405729 -0.002681657 -0.000035357 -0.016956613 -0.003750463 -0.000050611 0.012079164 0.008499577 0.000137645 -0.003038729 -0.032091194 -0.000748073 0.019132240 -0.020003127 -0.000444437 0.015048410 -0.007068998 -0.000161099 0.014121361 0.001346256 0.000048927 0.003272750 0.082465866 0.001753945 0.006937524 0.019987565 0.000482143 -0.047917865 -0.064935155 -0.001409096 -0.012443059 0.017673163 0.000381308 -0.003884223 0.008450783 0.000197312 -0.017305400 0.005202820 0.000109991 0.006141643 -0.005267062 -0.000117934 -0.011191815 0.005726885 0.000129946 -0.010457675 -0.007240154 -0.000175854 -0.001331660 0.010934179 -0.005137515 -0.007012544 -0.008114166 0.005029490 0.006858737 0.005310852 -0.002485963 0.002786843 -0.008312147 0.002430570 0.010365968 -0.003191102 -0.000030702 0.005110504 -0.007561387 -0.000203139 -0.002152834 0.002082446 0.000047873 0.001945160 0.001832736 0.000021229 -0.001715194 0.004378709 0.000102170 0.000534929 -0.005962447 -0.000131930 -0.003902794 0.001208092 0.000022645 -0.002410308 -0.001868500 -0.000044691 -0.000087398 -0.002033097 0.000592933 0.001055739 0.001678152 -0.000486034 0.002545781 0.002605214 -0.001312240 0.000693117 -0.003657770 0.001322096 0.005389514 -0.001646132 -0.000028381 0.082465866 0.017214177 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1028.01738895676 -1028.01771278030 -0.000323823542 -1028.01769820322 0.000014577083 -1028.01771598740 -0.000017784180 -1028.01771521700 0.000000770397 -1028.01771426835 0.000000948654 -1028.01771561170 -0.000001343353 -1028.01771563537 -0.000000023672 -1028.01771572552 -0.000000090145 -1028.01771572997 -0.000000004457 -1028.01771573022 -0.000000000246 -1028.01771573031 -0.000000000091 -1028.01771573029 0.000000000019 -1028.01771573 13 1.022990651850e+03 -5.991036339484e+03 2.141015932740e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=621353248. IVT= 230878 IEndB= 230878 NGot= 939524096 MDV= 327475529 LenX= 327475529 LenY= 327405392 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= 34980 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V -18.773269 -18.771455 -14.064638 -14.062197 -10.031583 -10.030002 -9.974919 -9.965402 -9.956051 -9.939517 -9.939128 -9.938611 -9.935464 -9.930845 -9.930119 -9.925033 -9.924387 -9.923570 -9.917209 -9.908027 -9.907798 -9.907511 -9.907228 -9.906697 -0.987672 -0.971458 -0.923369 -0.889847 -0.808288 -0.787041 -0.777253 -0.742757 -0.712879 -0.698438 -0.682318 -0.678549 -0.668115 -0.628214 -0.605371 -0.594868 -0.568108 -0.560554 -0.550251 -0.534936 -0.520651 -0.497213 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31.505312 31.514955 41.529229 41.556505 29.117075 29.116696 22.044588 22.044561 15.955110 15.955454 15.952252 15.953862 15.956910 15.950452 15.949878 15.952358 15.955079 15.954839 15.952275 15.954760 15.954974 15.956498 15.956105 15.955590 15.955380 15.954794 15.954654 15.956224 2.397779 2.657331 1.815199 2.174341 1.573729 1.573046 1.530992 1.615964 1.658681 1.661088 1.705944 1.612408 1.747882 1.773546 1.620238 1.653524 1.589360 1.504295 1.622256 1.549753 1.481811 1.367025 1.530184 1.319718 1.465317 1.629380 1.402840 1.195977 1.447096 1.589979 1.206333 1.268677 1.497383 1.420126 1.911580 1.387149 1.963635 1.542329 1.675136 1.621016 1.478229 1.075099 1.498550 1.140607 1.438585 1.444586 1.244199 1.370481 1.195680 1.800913 1.243960 2.207276 2.318244 1.407126 1.354932 1.421752 1.484691 1.889331 1.661883 1.553170 1.550036 1.403842 1.619269 1.737284 2.154803 1.451521 1.246379 1.461725 1.757073 1.563849 1.755288 1.783932 1.228166 1.404116 1.951213 1.420568 1.218638 1.634481 1.374707 1.415416 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2.951901 3.053359 2.977740 2.917047 2.893637 2.665730 2.636876 2.818154 2.979944 2.596628 2.590517 2.925386 2.799623 2.931970 3.090765 2.682851 2.878567 2.710564 2.989689 3.110384 3.341833 3.817896 3.642566 5.156490 5.221549 57.411264 57.408303 57.407833 57.405012 57.409147 57.408558 57.410902 57.407488 57.405171 57.405352 57.403291 57.392287 57.398661 57.400539 57.397194 57.393304 57.397512 57.382922 57.386671 57.389360 80.071554 80.072016 105.843415 105.841670 1.022990651850D+03 PT3351.100S Fri Mar 9 02:24:56 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 35 36 O O N N C C C C 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 -0.189000 -0.159503 -0.465118 -0.383185 0.100401 0.079300 0.231564 0.216440 0.192220 0.221329 0.088589 -0.437010 0.051219 -0.428134 -0.389749 0.474863 -0.378334 -0.251138 -0.207956 -0.356108 -0.356139 -0.237808 -0.238529 -0.248163 0.337853 0.249189 0.266785 0.242617 0.248125 0.231957 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0.14807 0.10473 0.45968 1.17430 0.81375 0.76018 0.32921 0.94866 0.84441 0.80700 -0.07670 0.10697 0.18890 1.17418 0.81372 0.73888 0.51060 0.91293 0.91871 0.83451 -0.03348 -0.19696 0.24028 1.17430 0.81379 0.75046 0.45584 0.90010 0.92251 0.80013 -0.15860 -0.09937 0.22654 1.17429 0.81375 0.74757 0.51240 0.89819 0.92968 0.79957 -0.07861 -0.24202 0.22445 1.17427 0.81382 0.74684 0.45194 0.92429 0.89130 0.81755 -0.11508 -0.12098 0.22806 1.17436 0.81387 0.76204 0.32787 0.82786 0.94345 0.81208 -0.03082 -0.05166 0.20366 1.17452 0.81378 0.78891 0.24059 0.87909 0.87083 0.74048 0.17032 0.08529 0.16433 1.17438 0.81402 0.74996 0.57844 0.92884 0.92871 0.75065 0.15362 0.09966 0.23612 1.17455 0.81378 0.78929 0.26460 0.91731 0.82665 0.73455 0.13015 0.14264 0.16673 1.17436 0.81403 0.74928 0.57242 0.90811 0.94892 0.75939 0.09426 0.16503 0.22731 1.17437 0.81403 0.75087 0.55740 0.91172 0.94429 0.75730 0.04390 0.19241 0.23702 1.17437 0.81412 0.76326 0.30806 0.80186 0.92121 0.85452 -0.11858 -0.09742 0.09313 1.17432 0.81413 0.74542 0.54459 0.90810 0.93439 0.79305 0.02772 0.17176 0.25248 1.17439 0.81416 0.75238 0.52902 0.93510 0.90371 0.77012 0.13757 -0.01952 0.25169 1.17443 0.81415 0.75699 0.53642 0.92426 0.92178 0.74960 0.05898 0.02828 0.24279 1.17437 0.81407 0.75407 0.54626 0.91013 0.91140 0.79844 0.03118 0.19267 0.21859 1.17437 0.81407 0.75391 0.54580 0.93654 0.88383 0.80012 0.08705 0.13255 0.22244 1.17441 0.81414 0.75544 0.52982 0.92004 0.88522 0.80040 0.06794 0.07240 0.20427 1.17441 0.81414 0.75530 0.52983 0.90746 0.89822 0.80026 -0.01832 0.16209 0.20185 1.17442 0.81417 0.75557 0.53427 0.93244 0.87642 0.79469 0.13741 0.04921 0.17548 0.48244 0.17126 0.51416 0.24084 0.51090 0.22217 0.51536 0.24635 0.51384 0.24306 0.51524 0.25556 0.51515 0.25531 0.51193 0.21590 0.51216 0.21789 0.51567 0.25590 0.51575 0.25658 0.51571 0.25459 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 35 36 O O N N C C C C 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 -0.224483 -0.184229 -0.455744 -0.360905 0.103319 0.086636 0.214293 0.220729 0.187984 0.217292 0.071855 -0.414390 0.039766 -0.413106 -0.383312 0.485491 -0.365956 -0.248608 -0.207677 -0.351173 -0.350669 -0.224087 -0.225244 -0.244073 0.346297 0.245000 0.266924 0.238294 0.243100 0.229205 0.229541 0.272178 0.269950 0.228430 0.227677 0.229693 0.00000 -1.44504444e+00 -4.14248475e-01 -4.42597196e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.6729 -1.0529 -0.1125 3.8225 -114.0328 -130.2428 -141.7537 -4.9105 -1.7196 -3.7803 14.6437 -1.5664 -13.0773 -4.9105 -1.7196 -3.7803 -26.6964 -11.8534 -0.1562 -59.7004 -37.9487 -17.5004 15.4160 2.3491 4.4594 -26.4977 -10060.9476 -1749.5184 -231.5232 -88.6754 -111.3586 -29.2589 -10.9695 -1.5707 -0.7986 -2069.1599 -2166.7105 -358.1226 -81.6831 25.5081 12.7512 0 -1028.0177157 5.385E-9 6.929E-5 10.8872035,-1.1645813,-9.7226222,-3.6508126,-1.2785103,-2.8105314 C01 [X(C20H12N2O2)] -1.4450444 -0.4142485 -0.0442597 @ 0.000017267 -0.000020492 0.000008570 0.000097155 0.000152779 -0.000005324 -0.000023734 0.000184162 0.000021860 0.000118571 0.000110820 0.000021495 -0.000134743 -0.000057402 -0.000020854 0.000144879 0.000185885 0.000018012 0.000020876 -0.000160863 -0.000002000 -0.000082461 -0.000276830 -0.000007235 0.000072077 -0.000146498 -0.000009918 0.000097686 0.000052072 0.000000768 -0.000103075 -0.000191183 -0.000064351 -0.000093563 0.000076095 0.000001025 0.000037479 -0.000051558 -0.000016159 0.000120968 0.000153652 0.000014990 -0.000009420 0.000104405 0.000007523 -0.000164972 0.000018648 0.000013426 0.000042482 -0.000058245 -0.000001524 -0.000075263 0.000008884 0.000000777 -0.000071599 -0.000033168 0.000000748 -0.000043146 0.000019563 -0.000019038 -0.000014684 -0.000003842 0.000043224 0.000039154 0.000045835 -0.000022763 0.000006795 -0.000055752 0.000021656 0.000064132 -0.000016572 -0.000006446 -0.000027050 -0.000067576 0.000005808 0.000030301 0.000037143 -0.000006281 -0.000027500 0.000015453 -0.000009783 -0.000019652 0.000014644 -0.000002338 -0.000010682 -0.000037798 0.000005172 -0.000022913 0.000008429 0.000001465 -0.000011041 -0.000020757 0.000005076 -0.000019354 0.000014093 -0.000008835 -0.000005165 0.000007457 0.000006813 0.000015788 0.000015913 -0.000012555 0.000005330 -0.000019594 0.000015196 0.000029079 -0.000007801 0.000001802 300.2261999999998 AuxInfo=1/0/N:24,22,23,18,19,20,21,15,17,12,14,16,9,7,8,10,6,5,13,11,3,4,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1/rA:36O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s3;s5;s5;s6;s7;s3s9;s1s4s6;s7;s2s4s8;s8s12;s9;s4;s10;s15;s17s18;s16;s16;s20;s21;s22s23;s3;s12;s14;s15;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000261067 EM64L-G09RevD.01 9-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C20H12N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 300.2261999999998 0 1 AuxInfo=1/0/N:24,22,23,18,19,20,21,15,17,12,14,16,9,7,8,10,6,5,13,11,3,4,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1/rA:36O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s3;s5;s5;s6;s7;s3s9;s1s4s6;s7;s2s4s8;s8s12;s9;s4;s10;s15;s17s18;s16;s16;s20;s21;s22s23;s3;s12;s14;s15;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28051.inp" -scrdir="/scratch/" chk=000261067-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000261067 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 16 16 14 14 12 12 12 12 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 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 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 2 2 0 0 0 0 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 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 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| 0.000280 0.000069 0.012772 0.003483 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.401604e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1799.0120670553 264 624 264 81 81 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 36 36 36 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 0 0 300.2261999999998 AuxInfo=1/0/N:24,22,23,18,19,20,21,15,17,12,14,16,9,7,8,10,6,5,13,11,3,4,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1/rA:36O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s3;s5;s5;s6;s7;s3s9;s1s4s6;s7;s2s4s8;s8s12;s9;s4;s10;s15;s17s18;s16;s16;s20;s21;s22s23;s3;s12;s14;s15;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.749780 0.000000 3.277641 6.097948 0.000000 2.415607 2.407550 4.609514 0.000000 3.150328 4.835997 1.389192 3.703782 0.000000 2.453680 3.566479 2.536467 2.327714 1.398081 0.000000 4.575850 5.250705 2.315162 4.729001 1.447560 2.459580 0.000000 3.583095 2.474983 3.769415 2.354564 2.426190 1.412207 2.806195 0.000000 5.344657 6.697419 2.313319 5.975346 2.321687 3.648242 1.458861 4.235860 0.000000 4.686830 7.101295 1.409534 5.886470 2.279648 3.654663 2.330572 4.652678 1.440523 0.000000 1.261702 3.575123 3.273910 1.437418 2.613285 1.476769 3.888362 2.365314 4.934135 4.619449 0.000000 5.263811 4.570562 3.643260 4.732682 2.478086 2.843226 1.415771 2.431300 2.647159 3.733829 4.300904 0.000000 3.592005 1.253523 4.883442 1.453340 3.672800 2.347188 4.280702 1.492545 5.686248 5.951997 2.370795 3.871692 0.000000 4.870936 3.177117 4.224099 3.738617 2.852358 2.471955 2.458643 1.409423 3.881883 4.714764 3.711585 1.419251 2.628978 0.000000 6.755511 7.837077 3.642784 7.328526 3.724534 5.011816 2.642069 5.432744 1.414997 2.464900 6.337297 3.420947 6.916965 4.811557 0.000000 3.023761 3.006802 5.824049 1.438873 5.064566 3.725319 6.156382 3.751271 7.366584 7.164852 2.550706 6.158141 2.563762 5.095878 8.737130 0.000000 5.669941 8.491864 2.548323 7.155187 3.657045 4.999118 3.679672 6.054522 2.492843 1.408831 5.817641 5.047307 7.324363 6.104434 2.882199 8.364829 0.000000 7.462154 9.107089 4.194573 8.373190 4.675708 6.048139 3.857218 6.659017 2.433244 2.803177 7.246962 4.797625 8.117952 6.162884 1.410161 9.739182 2.473025 0.000000 6.997839 9.389116 3.770132 8.295181 4.645149 6.039063 4.252495 6.915183 2.824000 2.410639 7.024659 5.457250 8.289006 6.701157 2.464266 9.572833 1.412015 1.423589 0.000000 4.318026 2.976561 6.988035 2.474896 6.117803 4.744424 7.070079 4.457211 8.360414 8.285204 3.759170 6.864915 3.063254 5.655229 9.687749 1.418051 9.526732 10.763371 10.688673 0.000000 2.989954 4.300447 6.125394 2.472643 5.627411 4.430507 6.867801 4.768448 7.934525 7.515859 3.050090 7.075777 3.771284 6.150552 9.335304 1.418208 8.584413 10.210187 9.875904 2.457239 0.000000 5.277677 4.250916 8.198603 3.761956 7.423252 6.065635 8.438500 5.851079 9.698988 9.537328 4.946301 8.267736 4.446398 7.053716 11.046087 2.445042 10.728781 12.085840 11.940407 1.410822 2.825904 0.000000 4.263749 5.260836 7.479272 3.760692 7.025862 5.824203 8.270268 6.090853 9.335469 8.879229 4.433256 8.443098 4.959436 7.455539 10.739209 2.445575 9.904110 11.597370 11.220897 2.826858 1.410626 2.441101 0.000000 5.264393 5.249157 8.421026 4.270690 7.823464 6.527742 8.975770 6.554371 10.142366 9.809359 5.226994 8.976645 5.240462 7.853714 11.530226 2.831821 10.906571 12.473907 12.190354 2.453727 2.453067 1.413497 1.413502 0.000000 2.757211 6.386610 1.019761 4.568530 2.131370 2.880276 3.291375 4.256756 3.303400 2.182804 3.140293 4.556293 5.136525 4.955322 4.580036 5.607712 2.933785 4.965098 4.301971 6.838597 5.707082 7.942628 6.995229 8.018947 0.000000 6.353889 5.326041 4.495488 5.767135 3.472889 3.938390 2.180328 3.426178 2.980102 4.297005 5.394192 1.095166 4.792262 2.180673 3.291429 7.176964 5.472912 4.699421 5.611885 7.806462 8.130883 9.211297 9.486946 9.976780 5.464527 0.000000 5.757816 3.021794 5.317330 4.264485 3.945851 3.456318 3.456689 2.175972 4.819996 5.759563 4.538469 2.195765 2.923779 1.093790 5.589795 5.487525 7.133057 6.981566 7.641389 5.820118 6.646247 7.183274 7.865569 8.106539 6.042701 2.529889 0.000000 7.432636 7.866824 4.500887 7.692553 4.300424 5.443323 2.983750 5.592636 2.187572 3.466114 6.859112 3.301311 7.081629 4.716870 1.095385 9.126848 3.977543 2.179459 3.457274 9.979742 9.839042 11.368220 11.245222 11.952474 5.486126 2.825666 5.315722 0.000000 5.608594 8.979716 2.882571 7.395622 4.193530 5.418784 4.519034 6.618105 3.490685 2.191219 5.990008 5.925020 7.765283 6.858844 3.976946 8.486565 1.094763 3.467058 2.186676 9.698890 8.547122 10.815945 9.799633 10.869360 2.881330 6.450281 7.922420 5.072270 0.000000 8.553371 10.009508 5.288713 9.401665 5.720375 7.073960 4.791031 7.594088 3.428456 3.897864 8.310523 5.569700 9.071670 6.973705 2.173477 10.783433 3.454237 1.094907 2.180023 11.780309 11.282058 13.117992 12.673743 13.536193 6.055116 5.290057 7.705785 2.508709 4.358116 0.000000 7.835599 10.457080 4.695589 9.280248 5.677184 7.060987 5.346167 7.986088 3.919336 3.407183 7.969415 6.549088 9.339606 7.796402 3.447998 10.519623 2.169410 2.180387 1.095504 11.661066 10.748220 12.882960 12.065445 13.075978 5.088691 6.670082 8.735457 4.350530 2.510388 2.496380 0.000000 4.809213 2.419106 7.099132 2.703618 6.092201 4.731967 6.867796 4.181855 8.217922 8.307809 4.036218 6.486508 2.789075 5.209241 9.479432 2.181137 9.604760 10.628351 10.680327 1.091861 3.446934 2.175976 3.918699 3.442646 7.088399 7.347849 5.227118 9.670338 9.881458 11.603984 11.687994 0.000000 2.426221 4.791207 5.504128 2.699029 5.184016 4.155375 6.491936 4.751607 7.429188 6.885863 2.776672 6.876109 4.045499 6.124491 8.827973 2.180838 7.869263 9.609149 9.185091 3.446688 1.092008 3.917890 2.175996 3.442333 5.002355 7.947136 6.752849 9.409713 7.765654 10.687465 10.012933 4.349723 0.000000 6.282012 4.705568 9.108905 4.640074 8.271889 6.905581 9.205494 6.551436 10.504346 10.418854 5.882719 8.924453 5.114958 7.654196 11.820546 3.434349 11.635802 12.902463 12.815869 2.168035 3.921287 1.095401 3.436454 2.179848 8.897880 9.813057 7.660151 12.082462 11.758396 13.915057 13.774646 2.496181 5.013274 0.000000 4.715611 6.264775 7.930344 4.638243 7.628856 6.524976 8.929468 6.929628 9.900495 9.325810 5.102699 9.212140 5.895362 8.304689 11.305764 3.435032 10.251485 12.077803 11.600504 3.922273 2.168287 3.436506 1.095432 2.179915 7.346563 10.270021 8.772734 11.875710 10.047458 13.161514 12.386386 5.014116 2.496806 4.346176 0.000000 6.261065 6.246081 9.461889 5.366032 8.902971 7.617594 10.068210 7.644237 11.223621 10.857757 6.298856 10.068804 6.312120 8.932783 12.615288 3.927162 11.925000 13.542509 13.226664 3.445678 3.445201 2.181586 2.181675 1.095342 9.017632 11.064054 9.153479 13.046166 11.844382 14.609161 14.093228 4.346986 4.346982 2.515527 2.515734 0.000000 C20H12N2O2 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 0 0 300.2261999999998 AuxInfo=1/0/N:24,22,23,18,19,20,21,15,17,12,14,16,9,7,8,10,6,5,13,11,3,4,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1/rA:36O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s3;s5;s5;s6;s7;s3s9;s1s4s6;s7;s2s4s8;s8s12;s9;s4;s10;s15;s17s18;s16;s16;s20;s21;s22s23;s3;s12;s14;s15;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7307592 0.1155133 0.1007741 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= 14196 NPrTT= 74460 LenC2= 11715 LenP2D= 37497. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 3.00D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 248 248 248 248 248 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1027.62182280579 -1027.71045188716 -0.088629081370 -1027.86562343607 -0.155171548914 -1027.08265813267 0.782965303404 -1027.96204010039 -0.879381967724 -1028.01543890547 -0.053398805077 -1028.01762019804 -0.002181292567 -1028.01767521019 -0.000055012150 -1028.01770894962 -0.000033739434 -1028.01771591913 -0.000006969506 -1028.01771345297 0.000002466152 -1028.01771336605 0.000000086925 -1028.01771366205 -0.000000296004 -1028.01771379839 -0.000000136332 -1028.01771383501 -0.000000036621 -1028.01771383668 -0.000000001669 -1028.01771383674 -0.000000000065 -1028.01771383682 -0.000000000084 -1028.01771384 18 1.022990666329e+03 -5.991036437637e+03 2.141015990415e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=621353680. IVT= 231310 IEndB= 231310 NGot= 939524096 MDV= 327475097 LenX= 327475097 LenY= 327404960 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= 34980 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523468 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=621133313. 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= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.48D-14 1.00D-09 XBig12= 1.36D+03 1.79D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.48D-14 1.00D-09 XBig12= 3.79D+02 3.85D+00. 108 vectors produced by pass 2 Test12= 1.48D-14 1.00D-09 XBig12= 1.75D+00 1.07D-01. 108 vectors produced by pass 3 Test12= 1.48D-14 1.00D-09 XBig12= 1.48D-03 2.97D-03. 95 vectors produced by pass 4 Test12= 1.48D-14 1.00D-09 XBig12= 2.84D-07 4.36D-05. 21 vectors produced by pass 5 Test12= 1.48D-14 1.00D-09 XBig12= 2.47D-11 4.91D-07. 2 vectors produced by pass 6 Test12= 1.48D-14 1.00D-09 XBig12= 4.78D-15 5.59D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 550 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 268.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 459.715 -14.994 246.858 -2.941 6.230 97.961 819.737 -66.974 641.114 -8.085 13.815 161.675 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3473.800S Fri Mar 9 02:39:38 2018 -18.77327 -18.77145 -14.06464 -14.06220 -10.03158 -10.03000 -9.97492 -9.96540 -9.95605 -9.93952 -9.93913 -9.93861 -9.93546 -9.93084 -9.93012 -9.92503 -9.92439 -9.92357 -9.91721 -9.90803 -9.90780 -9.90751 -9.90723 -9.90670 -0.98767 -0.97146 -0.92337 -0.88985 -0.80829 -0.78704 -0.77725 -0.74276 -0.71288 -0.69844 -0.68232 -0.67855 -0.66811 -0.62821 -0.60537 -0.59487 -0.56811 -0.56055 -0.55025 -0.53494 -0.52065 -0.49721 -0.48608 -0.47879 -0.45260 -0.44432 -0.44038 -0.43473 -0.42518 -0.41300 -0.40658 -0.40543 -0.40271 -0.39587 -0.39043 -0.38656 -0.38189 -0.37181 -0.35802 -0.35709 -0.35012 -0.33947 -0.33060 -0.32655 -0.32165 -0.31911 -0.31221 -0.30844 -0.27549 -0.27119 -0.25173 -0.24637 -0.22720 -0.22535 -0.22285 -0.21181 -0.20315 -0.12546 -0.07195 -0.05957 -0.03964 -0.03720 -0.02928 0.00425 0.02238 0.05340 0.07989 0.08504 0.09324 0.09412 0.09860 0.10671 0.11591 0.11690 0.12248 0.12400 0.13248 0.13568 0.14198 0.14893 0.15325 0.15952 0.16705 0.17348 0.17522 0.18128 0.18284 0.19715 0.21012 0.21249 0.21863 0.22546 0.22609 0.23060 0.23255 0.24255 0.25186 0.25982 0.27035 0.27183 0.27383 0.27596 0.27957 0.28884 0.29239 0.29433 0.30546 0.31010 0.31845 0.33138 0.33198 0.33544 0.33801 0.34105 0.34375 0.34562 0.35054 0.35699 0.35984 0.36591 0.36783 0.37535 0.37647 0.38165 0.38448 0.39202 0.39266 0.39372 0.39945 0.40336 0.40657 0.41335 0.42266 0.42600 0.43201 0.43544 0.43598 0.44367 0.44739 0.46990 0.47410 0.47572 0.48696 0.49140 0.49529 0.51889 0.52454 0.52902 0.54177 0.56657 0.57990 0.58517 0.58982 0.59282 0.60136 0.60577 0.61260 0.61658 0.62564 0.63092 0.63620 0.65709 0.66318 0.67842 0.68205 0.70452 0.70625 0.71724 0.74828 0.77281 0.78423 0.79644 0.81245 0.81599 0.83860 0.84397 0.87503 0.89666 0.90022 0.90803 0.91990 0.92875 0.93704 0.94614 0.96454 0.97299 0.97329 0.97907 0.99320 1.00454 1.01832 1.04261 1.04840 1.06985 1.08698 1.11812 1.12368 1.13504 1.14567 1.15253 1.17318 1.18603 1.18905 1.19846 1.22790 1.26016 1.26314 1.29828 1.32313 1.40650 1.44932 1.45710 1.49764 1.50572 1.67133 1.73042 22.23435 22.32538 22.42738 22.50892 22.53565 22.54344 22.54896 22.55735 22.56233 22.59708 22.61068 22.63067 22.65679 22.66895 22.67587 22.71086 22.73209 22.76979 22.77309 22.81200 31.50531 31.51495 41.52923 41.55651 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 35 36 O O N N C C C C 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 -0.224483 -0.184231 -0.455748 -0.360909 0.103316 0.086640 0.214289 0.220720 0.187980 0.217302 0.071861 -0.414387 0.039774 -0.413103 -0.383304 0.485495 -0.365956 -0.248611 -0.207677 -0.351180 -0.350670 -0.224088 -0.225243 -0.244072 0.346297 0.244999 0.266922 0.238292 0.243099 0.229207 0.229541 0.272179 0.269950 0.228431 0.227676 0.229693 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 23 24 O O N N C C C C C C C C C C C C C C C C C C C C -0.224483 -0.184231 -0.109451 -0.360909 0.103316 0.086640 0.214289 0.220720 0.187980 0.217302 0.071861 -0.169389 0.039774 -0.146180 -0.145012 0.485495 -0.122857 -0.019404 0.021864 -0.079000 -0.080720 0.004344 0.002433 -0.014379 0.00000 1.44448783e+00 -4.15945968e-01 4.64931593e-02 4.59715113e+02 -1.49939367e+01 2.46858046e+02 -2.94067816e+00 6.23019935e+00 9.79608399e+01 -7.3122 -2.7037 -0.0006 -0.0002 0.0003 2.2775 31.1474 41.1627 66.3858 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.1122 41.1584 66.3813 73.2486 97.2552 132.9648 153.0940 175.6208 199.7650 221.8224 274.2684 279.8260 305.5146 312.0637 321.0254 373.6201 400.1527 403.7151 436.9202 474.1048 503.4967 513.2971 531.2901 570.8892 572.5360 581.7107 594.7965 611.7941 613.3155 615.6604 669.7606 691.1902 714.7373 720.4256 729.1222 739.3711 757.4786 760.4035 769.8825 792.6900 809.9314 836.5754 845.2376 853.3966 865.9873 911.0986 920.8173 944.1356 969.6605 970.2019 971.9951 981.3554 989.7075 991.3305 1014.9226 1015.7393 1029.3462 1050.4084 1097.2193 1113.7517 1126.2586 1163.7096 1172.7050 1175.0955 1196.5720 1221.8551 1237.6716 1242.3908 1296.9361 1314.4333 1329.4737 1330.1040 1347.9166 1382.9507 1396.5656 1418.8086 1443.8663 1450.1819 1465.2856 1469.6304 1488.1931 1497.4163 1588.8213 1591.3801 1605.0964 1611.7383 1616.3182 1630.7480 1663.3913 1673.7686 3131.1396 3132.9830 3140.7124 3143.6032 3145.7482 3153.9354 3162.2062 3169.8357 3172.1798 3188.4834 3192.1288 3587.2577 5.5769 4.1419 5.7203 7.5241 6.2525 6.8151 4.9693 7.5465 5.5422 6.5195 5.5608 7.5859 8.4830 5.5594 5.3508 6.1270 8.0391 2.8440 3.3130 4.3532 4.7693 3.5807 8.4334 4.5872 3.9594 7.0432 8.3182 7.3686 3.7246 1.3356 6.9406 1.9703 4.9145 6.1328 4.6575 5.4104 1.4349 3.5790 2.2347 5.6178 6.2704 1.2578 5.8380 1.4395 1.6191 1.5815 4.9179 1.3976 1.4087 4.3817 1.3797 1.3200 5.6832 1.3537 4.3880 2.4597 2.5199 3.5369 1.6333 1.9317 2.0963 1.4972 1.2570 1.0501 1.1256 2.1110 1.8700 2.5895 3.0463 2.5795 2.0482 1.9019 2.9793 8.7220 3.7433 4.0029 2.3451 2.8905 3.9163 4.3723 2.4051 4.5383 6.6082 6.3615 8.3219 6.0255 11.3607 7.2528 11.5789 10.5196 1.0854 1.0854 1.0897 1.0908 1.0892 1.0954 1.0974 1.1003 1.0960 1.0943 1.0964 1.0811 0.0032 0.0041 0.0149 0.0238 0.0348 0.0710 0.0686 0.1371 0.1303 0.1890 0.2465 0.3500 0.4665 0.3190 0.3249 0.5039 0.7584 0.2731 0.3726 0.5765 0.7124 0.5559 1.4025 0.8808 0.7647 1.4042 1.7339 1.6250 0.8255 0.2983 1.8344 0.5546 1.4792 1.8754 1.4588 1.7426 0.4851 1.2193 0.7804 2.0798 2.4235 0.5186 2.4574 0.6177 0.7154 0.7735 2.4568 0.7340 0.7804 2.4301 0.7680 0.7490 3.2798 0.7838 2.6631 1.4952 1.5731 2.2993 1.1585 1.4118 1.5667 1.1946 1.0185 0.8544 0.9496 1.8568 1.6877 2.3549 3.0190 2.6258 2.1329 1.9825 3.1893 9.8283 4.3015 4.7475 2.8804 3.5815 4.9541 5.5639 3.1384 5.9956 9.8284 9.4921 12.6321 9.2221 17.4867 11.3639 18.8759 17.3636 6.2695 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