Gaussian 09 GINC-KIMIK2073 CBGUSER 000209564 EM64L-G09RevD.01 12-Nov-2017 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 214.15859999999992 0 1 AuxInfo=1/0/N:17,9,16,14,15,12,13,6,8,7,10,5,11,4,2,3,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,13.3,17.1/rA:36O1NNNCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s2s5;s2s6;s2;s3;s1s3s4;s10;s10;s12;s13;s14s15;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s12;s13;s4;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19005.inp" -scrdir="/scratch/" chk=000209564.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 000209564 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 12 12 13 13 14 14 15 15 16 17 17 17 11 7 8 9 5 10 11 11 17 30 6 7 18 8 19 20 21 22 23 24 25 26 27 12 13 14 28 15 29 16 31 16 32 33 34 35 36 1.2236 1.4984 1.502 1.4917 1.4975 1.4501 1.43 1.4103 1.481 1.0177 1.5472 1.5535 1.1255 1.5406 1.1024 1.1027 1.1042 1.1127 1.1118 1.1042 1.1015 1.1014 1.1005 1.4053 1.4055 1.3968 1.0898 1.3964 1.0901 1.3986 1.0899 1.3989 1.0899 1.0887 1.1026 1.1015 1.1094 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 8 5 5 10 11 11 17 3 3 3 6 6 7 5 5 5 8 8 19 2 2 2 5 5 21 2 2 2 6 6 23 2 2 2 25 25 26 3 3 12 1 1 3 10 10 14 10 10 15 12 12 16 13 13 16 14 14 15 4 4 4 34 34 35 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 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 17 17 17 8 9 9 10 11 11 17 30 30 6 7 18 7 18 18 8 19 20 19 20 20 5 21 22 21 22 22 6 23 24 23 24 24 25 26 27 26 27 27 12 13 13 3 4 4 14 28 28 15 29 29 16 31 31 16 32 32 15 33 33 34 35 36 35 36 36 105.4515 112.1727 111.9098 118.78 116.1987 120.3421 117.3204 120.0962 114.9321 113.978 112.1275 105.7864 105.651 109.6794 109.6185 105.6073 112.0024 110.7315 111.1597 111.6956 105.7623 109.0265 112.5609 106.3406 113.1448 109.2907 106.1815 108.4961 106.3639 112.1112 110.7408 112.1315 106.8493 108.6866 108.9748 115.0644 106.998 108.5288 108.2967 118.1159 121.3906 120.4814 120.6279 122.3821 116.9896 119.3721 120.0852 120.5425 119.4246 120.1474 120.4275 120.3763 119.6874 119.9362 120.3326 119.7126 119.9548 120.003 120.0036 119.9932 108.9092 112.6371 110.3171 109.2904 107.8755 107.6956 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 9 9 9 7 7 7 9 9 9 7 7 7 8 8 8 10 10 10 11 11 11 5 5 11 11 5 5 10 10 17 17 30 30 11 11 11 30 30 30 3 3 3 7 7 7 18 18 18 3 3 3 6 6 6 18 18 18 5 5 5 19 19 19 20 20 20 3 3 13 13 3 3 12 12 10 10 28 28 10 10 29 29 12 12 31 31 13 13 32 32 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 5 5 5 5 5 5 10 10 10 10 11 11 11 11 11 11 11 11 17 17 17 17 17 17 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 5 21 22 5 21 22 6 23 24 6 23 24 25 26 27 25 26 27 6 7 18 6 7 18 12 13 12 13 1 4 1 4 1 3 1 3 34 35 36 34 35 36 8 19 20 8 19 20 8 19 20 2 21 22 2 21 22 2 21 22 2 23 24 2 23 24 2 23 24 14 28 14 28 15 29 15 29 16 31 16 31 16 32 16 32 15 33 15 33 14 33 14 33 -20.3403 -146.7456 97.3872 101.7126 -24.6927 -140.5599 24.8949 -94.2765 149.2764 -97.3275 143.5012 27.054 177.6205 61.3486 -60.4741 -64.0849 179.6432 57.8205 -66.0499 53.9226 173.3694 89.8202 -150.2074 -30.7606 -96.4461 84.8151 108.7063 -70.0324 12.1359 -167.6351 167.6054 -12.1657 15.526 -164.7073 163.5005 -16.7328 -146.0855 92.5016 -27.8683 64.3092 -57.1037 -177.4736 130.45 9.3117 -108.4769 6.8956 -114.2426 127.9688 -111.172 127.6898 9.9012 -116.4959 9.5737 127.6547 8.2201 134.2897 -107.6293 126.3284 -107.6019 10.479 -19.8027 96.5789 -144.1722 101.8813 -141.737 -22.4881 -140.2471 -23.8654 95.3835 -179.9011 0.2278 -1.1504 178.9785 179.7685 -0.0064 1.0594 -178.7156 0.4994 -179.6066 -179.6301 0.264 -0.3156 179.7672 179.4587 -0.4585 0.2353 -179.9432 -179.6585 0.163 -0.3283 179.8502 179.5886 -0.2328 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 206 216 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= 9870 NPrTT= 49869 LenC2= 9205 LenP2D= 30595. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 8.35D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 206 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00064 0.00072 0.00284 0.00468 0.00493 0.00655 0.00869 0.01239 0.01517 0.01563 0.01850 0.02039 0.02071 0.02095 0.02104 0.02113 0.02116 0.02119 0.02124 0.02337 0.02453 0.03934 0.04402 0.04793 0.05018 0.05282 0.05574 0.05753 0.05886 0.06416 0.06575 0.06693 0.06810 0.07102 0.07441 0.07578 0.08372 0.08667 0.09274 0.10274 0.14344 0.15492 0.15534 0.15791 0.15954 0.15992 0.15994 0.16001 0.16002 0.16007 0.16023 0.16060 0.16337 0.16821 0.19367 0.20232 0.21858 0.21972 0.22028 0.23519 0.24971 0.25197 0.25350 0.25873 0.26420 0.27588 0.28048 0.30470 0.31216 0.31612 0.31997 0.32297 0.32455 0.32735 0.33041 0.33235 0.33336 0.33341 0.33475 0.33533 0.33544 0.33639 0.33727 0.34148 0.34499 0.34827 0.34833 0.34847 0.34912 0.34962 0.36036 0.38667 0.41536 0.41702 0.43833 0.44693 0.45208 0.45708 0.45882 0.47835 0.49060 0.83878 RFO step: Lambda=-7.82024139D-09. 1 2 0.00141553 0.00000085 0.00000045 0.00000007 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 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 2.40506 2.82437 2.82687 2.80411 2.81216 2.72747 2.67709 2.63076 2.76789 1.92752 2.94648 2.99391 2.08587 2.93654 2.08754 2.08520 2.08376 2.08985 2.09362 2.08484 2.08783 2.08672 2.11214 2.68449 2.68315 2.67032 2.07034 2.67103 2.06946 2.67341 2.07045 2.67341 2.07051 2.07028 2.09134 2.09137 2.08181 1.81591 1.98678 1.97770 2.10546 2.05692 2.12073 2.11673 2.08286 2.08357 2.01590 2.01229 1.80559 1.81449 1.90601 1.90841 1.78815 1.93408 1.95225 1.91230 1.98321 1.89265 1.88527 1.92471 1.91017 1.95825 1.90139 1.88368 1.83768 1.89743 1.93086 1.92335 1.98726 1.88575 1.90191 1.90514 2.00637 1.87699 1.88860 1.88074 2.09690 2.10499 2.08124 2.13175 2.13652 2.01491 2.10085 2.07636 2.10591 2.09891 2.07798 2.10617 2.09633 2.09082 2.09603 2.09823 2.09035 2.09458 2.09059 2.09633 2.09625 1.94568 1.94654 1.87587 1.89886 1.89783 1.89787 -0.41792 -2.56361 1.64992 1.74305 -0.40264 -2.47230 0.68669 -1.37404 2.84110 -1.48015 2.74230 0.67425 3.14150 1.09625 -1.01882 -1.07108 -3.11633 1.05179 -1.12531 0.99368 3.07628 2.02889 -2.13531 -0.05271 -1.64352 1.50836 1.48499 -1.64631 0.00302 -3.13377 -3.12585 0.02055 0.00051 3.13728 -3.13352 0.00325 -2.07607 2.08072 0.00205 1.05796 -1.06844 3.13608 2.62513 0.58660 -1.52766 0.40276 -1.63578 2.53315 -1.63263 2.61202 0.49777 -2.22727 -0.10216 1.98249 -0.00265 2.12245 -2.07609 2.03106 -2.12702 -0.04237 -0.68189 1.36131 -2.79993 1.37221 -2.86778 -0.74584 -2.79106 -0.74787 1.37408 3.13553 -0.01837 -0.01622 3.11306 -3.13008 0.02832 0.02171 -3.10307 -0.00056 -3.14078 -3.12963 0.01333 -0.01048 3.13852 3.11404 -0.02016 0.01198 -3.13643 -3.13098 0.00379 -0.00648 -3.14126 3.12769 -0.00708 0.00003 0.00000 -0.00002 -0.00001 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 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0.00012 -0.00001 -0.00001 -0.00006 -0.00006 -0.00005 -0.00003 -0.00011 -0.00008 0.00002 0.00003 0.00002 0.00003 0.00001 0.00000 -0.00001 -0.00002 2.40512 2.82434 2.82680 2.80409 2.81225 2.72746 2.67701 2.63075 2.76787 1.92752 2.94663 2.99375 2.08588 2.93660 2.08752 2.08518 2.08374 2.08987 2.09363 2.08484 2.08783 2.08671 2.11212 2.68453 2.68313 2.67029 2.07035 2.67104 2.06946 2.67342 2.07044 2.67339 2.07051 2.07027 2.09134 2.09138 2.08181 1.81589 1.98690 1.97776 2.10548 2.05690 2.12073 2.11675 2.08285 2.08356 2.01587 2.01234 1.80555 1.81455 1.90589 1.90850 1.78817 1.93406 1.95219 1.91231 1.98325 1.89265 1.88527 1.92472 1.91013 1.95835 1.90136 1.88364 1.83769 1.89743 1.93091 1.92328 1.98727 1.88574 1.90192 1.90513 2.00640 1.87700 1.88859 1.88071 2.09683 2.10510 2.08121 2.13172 2.13652 2.01493 2.10088 2.07630 2.10594 2.09891 2.07805 2.10610 2.09632 2.09083 2.09603 2.09826 2.09033 2.09457 2.09057 2.09633 2.09626 1.94565 1.94659 1.87586 1.89885 1.89785 1.89785 -0.41842 -2.56423 1.64936 1.74268 -0.40314 -2.47273 0.68682 -1.37384 2.84127 -1.48019 2.74233 0.67426 3.14126 1.09601 -1.01905 -1.07121 -3.11647 1.05166 -1.12677 0.99230 3.07501 2.02741 -2.13671 -0.05399 -1.64377 1.50808 1.48476 -1.64657 0.00323 -3.13348 -3.12566 0.02082 0.00071 3.13740 -3.13374 0.00295 -2.07647 2.08031 0.00165 1.05797 -1.06843 3.13609 2.62464 0.58608 -1.52812 0.40219 -1.63638 2.53261 -1.63328 2.61134 0.49714 -2.22663 -0.10145 1.98318 -0.00199 2.12319 -2.07536 2.03165 -2.12636 -0.04172 -0.68157 1.36159 -2.79970 1.37252 -2.86750 -0.74561 -2.79071 -0.74755 1.37435 3.13546 -0.01839 -0.01625 3.11309 -3.12999 0.02847 0.02177 -3.10296 -0.00057 -3.14079 -3.12970 0.01327 -0.01053 3.13849 3.11393 -0.02024 0.01200 -3.13639 -3.13097 0.00382 -0.00647 -3.14126 3.12768 -0.00711 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000004 0.005369 0.001416 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.014086e-08 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 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 12 12 13 13 14 14 15 15 16 17 17 17 11 7 8 9 5 10 11 11 17 30 6 7 18 8 19 20 21 22 23 24 25 26 27 12 13 14 28 15 29 16 31 16 32 33 34 35 36 1.2727 1.4946 1.4959 1.4839 1.4881 1.4433 1.4167 1.3921 1.4647 1.02 1.5592 1.5843 1.1038 1.554 1.1047 1.1034 1.1027 1.1059 1.1079 1.1032 1.1048 1.1042 1.1177 1.4206 1.4199 1.4131 1.0956 1.4134 1.0951 1.4147 1.0956 1.4147 1.0957 1.0955 1.1067 1.1067 1.1016 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 7 7 8 5 5 10 11 11 17 3 3 3 6 6 7 5 5 5 8 8 19 2 2 2 5 5 21 2 2 2 6 6 23 2 2 2 25 25 26 3 3 12 1 1 3 10 10 14 10 10 15 12 12 16 13 13 16 14 14 15 4 4 4 34 34 35 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 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 17 17 17 8 9 9 10 11 11 17 30 30 6 7 18 7 18 18 8 19 20 19 20 20 5 21 22 21 22 22 6 23 24 23 24 24 25 26 27 26 27 27 12 13 13 3 4 4 14 28 28 15 29 29 16 31 31 16 32 32 15 33 33 34 35 36 35 36 36 104.0439 113.8342 113.314 120.6341 117.8528 121.509 121.2795 119.3394 119.3797 115.5024 115.296 103.4528 103.9629 109.2066 109.3436 102.4534 110.8144 111.8555 109.5665 113.6295 108.441 108.0183 110.2775 109.4448 112.1995 108.9417 107.9272 105.2913 108.7147 110.6299 110.1997 113.8615 108.0456 108.9717 109.1565 114.9564 107.5435 108.2089 107.7582 120.1438 120.6071 119.2465 122.1402 122.4135 115.4457 120.3697 118.9668 120.6597 120.2588 119.0596 120.6745 120.1109 119.7954 120.0936 120.2199 119.7682 120.0106 119.7818 120.1108 120.1062 111.4791 111.5287 107.4797 108.7968 108.7378 108.74 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 9 9 9 7 7 7 9 9 9 7 7 7 8 8 8 10 10 10 11 11 11 5 5 11 11 5 5 10 10 17 17 30 30 11 11 11 30 30 30 3 3 3 7 7 7 18 18 18 3 3 3 6 6 6 18 18 18 5 5 5 19 19 19 20 20 20 3 3 13 13 3 3 12 12 10 10 28 28 10 10 29 29 12 12 31 31 13 13 32 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 5 5 5 5 5 5 10 10 10 10 11 11 11 11 11 11 11 11 17 17 17 17 17 17 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 5 21 22 5 21 22 6 23 24 6 23 24 25 26 27 25 26 27 6 7 18 6 7 18 12 13 12 13 1 4 1 4 1 3 1 3 34 35 36 34 35 36 8 19 20 8 19 20 8 19 20 2 21 22 2 21 22 2 21 22 2 23 24 2 23 24 2 23 24 14 28 14 28 15 29 15 29 16 31 16 31 16 32 16 32 15 33 15 33 14 33 14 -23.9448 -146.8838 94.5335 99.8695 -23.0695 -141.6522 39.3445 -78.7268 162.7828 -84.8065 157.1222 38.6318 179.9948 62.8107 -58.374 -61.3682 -178.5523 60.2629 -64.4754 56.9335 176.2576 116.2471 -122.344 -3.0199 -94.167 86.4229 85.0837 -94.3263 0.1728 -179.5518 -179.098 1.1773 0.0291 179.7529 -179.5376 0.1862 -118.9498 119.2165 0.1177 60.6167 -61.217 179.6842 150.4091 33.6095 -87.5284 23.0763 -93.7233 145.1388 -93.5425 149.6579 28.52 -127.6129 -5.8534 113.5881 -0.1519 121.6076 -118.9509 116.3711 -121.8694 -2.4279 -39.0692 77.9973 -160.424 78.6216 -164.312 -42.7332 -159.9161 -42.8496 78.7291 179.6524 -1.0528 -0.9295 178.3653 -179.3406 1.6223 1.2441 -177.793 -0.032 -179.9536 -179.3147 0.7636 -0.6003 179.8237 178.4211 -1.1549 0.6866 -179.704 -179.392 0.2174 -0.3714 -179.9808 179.2035 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 214.15859999999992 AuxInfo=1/0/N:17,9,16,14,15,12,13,6,8,7,10,5,11,4,2,3,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,13.3,17.1/rA:36O1NNNCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s2s5;s2s6;s2;s3;s1s3s4;s10;s10;s12;s13;s14s15;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s12;s13;s4;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.226087 0.000000 2.307558 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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 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 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214.15859999999992 AuxInfo=1/0/N:17,9,16,14,15,12,13,6,8,7,10,5,11,4,2,3,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,13.3,17.1/rA:36O1NNNCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s2s5;s2s6;s2;s3;s1s3s4;s10;s10;s12;s13;s14s15;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s12;s13;s4;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.221914 0.000000 2.354788 3.655162 0.000000 2.336080 6.007865 2.374802 0.000000 2.799125 2.491731 1.488128 3.736803 0.000000 3.903517 2.424587 2.577534 4.755042 1.559212 0.000000 3.999418 1.494593 2.596033 4.808510 1.584309 2.476550 0.000000 5.034555 1.495914 3.751977 6.071350 2.427118 1.553951 2.357256 0.000000 6.129273 1.483869 4.138630 6.410670 3.389939 3.154212 2.495605 2.489305 0.000000 3.665884 3.965268 1.443317 2.769366 2.546875 3.224438 3.172702 4.289460 3.909827 0.000000 1.272703 4.888633 1.416654 1.392141 2.488235 3.614993 3.678588 4.863997 5.520954 2.495457 0.000000 4.482082 4.364436 2.482021 3.359087 3.445911 4.335730 3.495723 5.095073 4.096702 1.420572 3.332658 0.000000 4.551754 4.576449 2.487161 3.481420 3.389760 3.450810 4.168337 4.620493 4.261430 1.419860 3.409293 2.450495 0.000000 5.822355 5.231641 3.777025 4.401098 4.701586 5.340830 4.636463 6.017947 4.580992 2.458571 4.617483 1.413075 2.828829 0.000000 5.877153 5.404572 3.779711 4.498017 4.658284 4.648575 5.158425 5.617634 4.722517 2.456913 4.674257 2.826342 1.413448 2.447650 0.000000 6.417357 5.694208 4.284302 4.889297 5.199022 5.470777 5.355920 6.244499 4.868844 2.841010 5.171160 2.450300 2.451965 1.414709 1.414709 0.000000 2.840379 7.338612 3.745784 1.464702 4.977216 6.000881 6.075728 7.334165 7.837317 4.229989 2.490148 4.706935 4.846048 5.661582 5.781494 6.145994 0.000000 2.186766 3.199788 2.048700 3.800203 1.103797 2.186751 2.210632 2.946262 4.333077 3.392285 2.414206 4.262321 4.272448 5.601457 5.607647 6.167569 4.801604 0.000000 4.446310 2.819221 2.698335 4.768303 2.208069 1.104680 3.013973 2.187436 3.004878 2.843363 3.871519 4.001139 2.672002 4.780550 3.736677 4.671802 6.097196 3.060910 0.000000 3.827009 3.399966 3.090302 4.927823 2.220291 1.103440 3.395578 2.237612 4.212084 3.921856 3.780046 5.167590 4.004993 6.203014 5.272360 6.247650 6.006573 2.388056 1.791389 0.000000 4.329355 2.142902 2.659392 4.655536 2.246345 3.256088 1.102677 3.272117 2.541897 2.827535 3.767221 2.714726 3.959088 3.780254 4.748972 4.677162 5.961872 2.974959 3.504922 4.241280 0.000000 4.063822 2.134783 3.268445 5.245287 2.206927 3.208772 1.105900 2.895974 3.348611 4.073025 4.042994 4.295791 5.172140 5.499768 6.204628 6.345640 6.355630 2.309332 3.951875 3.933991 1.785952 0.000000 5.068029 2.128078 4.272968 6.485784 2.811779 2.197982 2.740552 1.107897 3.397056 5.068719 5.171010 5.870188 5.525814 6.910612 6.616795 7.238816 7.626959 2.922363 3.093251 2.494080 3.797547 2.860613 0.000000 6.016301 2.148922 4.613012 6.915372 3.419055 2.240303 3.328460 1.103249 2.614396 4.940368 5.780146 5.753302 5.006261 6.494883 5.838860 6.530314 8.208643 3.994580 2.485256 2.758111 4.114047 3.916720 1.789373 0.000000 7.044061 2.118603 5.106294 7.403516 4.254390 3.690489 3.435887 2.744628 1.104832 4.877140 6.488112 5.128698 5.022512 5.482744 5.376997 5.595542 8.831449 5.140286 3.497528 4.635104 3.613595 4.177048 3.594888 2.427031 0.000000 6.540563 2.120520 4.547002 6.682539 3.957546 4.067026 2.767175 3.432998 1.104244 4.196049 5.885995 4.000098 4.727590 4.357705 5.027093 4.856097 8.094843 4.868604 3.947745 5.154132 2.433029 3.476460 4.211362 3.657160 1.781993 0.000000 5.885413 2.202422 3.688915 5.836717 3.277170 2.958276 2.827293 2.832458 1.117696 3.175418 5.105539 3.478889 3.278052 3.830778 3.642927 3.902238 7.294031 4.342613 2.448988 4.003612 2.733257 3.864517 3.887236 2.926148 1.800457 1.794846 0.000000 4.317221 4.412510 2.691656 3.459947 3.510844 4.688585 3.310683 5.302393 4.363857 2.173889 3.334897 1.095576 3.438433 2.185399 3.921771 3.447129 4.678245 4.153112 4.592220 5.524241 2.412059 3.872499 5.929320 6.088241 5.451773 4.102678 4.003549 0.000000 4.443839 4.785775 2.701887 3.662843 3.418292 3.137609 4.487441 4.476512 4.642994 2.173884 3.467845 3.438647 1.095113 3.923622 2.185508 3.447943 4.917269 4.175838 2.332801 3.420534 4.533982 5.453301 5.320132 4.789562 5.283087 5.304989 3.699797 4.335371 0.000000 3.237549 6.050606 2.530838 1.020001 4.012985 4.920911 4.951426 6.221092 6.213562 2.344616 2.090452 2.778894 2.900998 3.596078 3.694543 3.993683 2.156769 4.332422 4.717852 5.230235 4.631207 5.544581 6.788149 6.977774 7.201307 6.429960 5.519375 3.099176 3.285312 0.000000 6.577142 5.847336 4.656003 5.140681 5.523843 6.266874 5.234799 6.804799 5.140510 3.449102 5.416514 2.176194 3.924442 1.095633 3.441746 2.180872 6.292782 6.383157 5.767054 7.174609 4.249983 5.992170 7.665159 7.291187 6.024472 4.693949 4.531661 2.516221 5.019158 4.351665 0.000000 6.663640 6.122915 4.660754 5.286993 5.459953 5.197232 6.042333 6.169504 5.365872 3.447602 5.502601 3.921987 2.176262 3.441201 1.095665 2.180006 6.482581 6.394312 4.181249 5.703065 5.723682 7.112655 7.192388 6.230800 5.855623 5.763807 4.250167 5.017371 2.516209 4.494805 4.348373 0.000000 7.496984 6.568362 5.379829 5.873735 6.265155 6.461637 6.337052 7.156367 5.588285 3.936545 6.243001 3.443165 3.444441 2.180981 2.180932 1.095543 7.055955 7.250749 5.605045 7.242032 5.614686 7.327308 8.183895 7.344947 6.203100 5.492102 4.636210 4.354116 4.354350 4.930946 2.513684 2.512255 0.000000 3.595956 8.024681 4.382170 2.134759 5.641769 6.458017 6.863876 7.891425 8.448069 4.723531 3.222525 5.321210 5.040537 6.123310 5.885854 6.383684 1.106691 5.514615 6.440751 6.356517 6.782873 7.233932 8.229869 8.683551 9.393793 8.780936 7.803317 5.471226 4.971731 2.563365 6.811657 6.427665 7.225918 0.000000 3.599246 7.886840 4.386134 2.135382 5.649228 6.808453 6.547016 8.057138 8.330126 4.718573 3.224624 4.880392 5.450613 5.735510 6.231514 6.363422 1.106707 5.504620 6.894982 6.924319 6.282400 6.768277 8.360329 8.963866 9.371272 8.451876 7.814045 4.700939 5.696676 2.567381 6.192596 6.991157 7.202456 1.799679 0.000000 2.336187 7.340749 3.927737 2.080460 4.910496 5.958855 6.051363 7.237891 8.034216 4.736681 2.522254 5.314102 5.442620 6.420020 6.529993 6.964633 1.101646 4.494473 6.240749 5.841087 6.095755 6.172466 7.372032 8.164215 9.008656 8.339090 7.606035 5.170965 5.397679 3.005602 7.066102 7.242304 7.931244 1.794905 1.794942 0.000000 0.5428532 0.4201341 0.2790921 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= 206 206 206 206 206 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 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 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= 9870 NPrTT= 49869 LenC2= 9163 LenP2D= 30271. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 9.13D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 204 204 205 205 206 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -744.921581671696 -744.881062604700 0.040519066996 -745.137651195169 -0.256588590469 -745.109467642154 0.028183553015 -745.216433358405 -0.106965716252 -745.249459192922 -0.033025834516 -745.250031244754 -0.000572051833 -745.250294913262 -0.000263668508 -745.250305846278 -0.000010933016 -745.250322930411 -0.000017084133 -745.250323217814 -0.000000287403 -745.250323392147 -0.000000174332 -745.250323510292 -0.000000118145 -745.250323522729 -0.000000012437 -745.250323523149 -0.000000000420 -745.250323523266 -0.000000000117 -745.250323523233 0.000000000033 -745.250323523 17 7.419358645433e+02 -4.273931666021e+03 1.517387362091e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953186. IVT= 150910 IEndB= 150910 NGot= 402653184 MDV= 166264559 LenX= 166264559 LenY= 166220854 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.76798304e-01 -1.63081069e+00 -1.66630714e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.001694020 0.063924465 -0.002791971 0.009706295 -0.015428934 -0.006111574 0.008912972 -0.000085307 -0.009537704 0.001895913 0.011971455 0.009291528 0.010054984 0.010144209 0.010742494 0.001016847 0.004479895 -0.009313127 -0.014653299 0.010281428 0.008142481 -0.015044829 0.008830022 0.004595773 -0.009507661 0.002169019 0.003624317 0.002652192 0.019297808 0.008227491 -0.002546794 -0.059446385 0.002322589 -0.000366690 0.001122558 0.003638214 0.000653813 0.004896938 -0.005155372 0.000231558 -0.008273514 0.010109313 0.000633637 -0.004939405 -0.010947771 0.000245068 -0.010802960 -0.001055787 -0.000805132 0.001447027 -0.009740184 0.001566569 -0.014550450 -0.004179165 0.000357056 -0.001457997 0.002555154 -0.000105213 0.000901754 0.000015397 -0.002165186 -0.000747988 -0.003421785 0.004286420 -0.000064724 -0.001238255 0.002824560 0.000170052 -0.002708780 -0.001216216 -0.002463317 0.002822909 -0.001677983 -0.000881862 -0.001402174 0.000354656 -0.000929279 0.001829447 0.005740762 -0.002389832 -0.003737885 0.000874577 0.002806312 0.002024884 0.001719148 0.001854921 -0.001537550 -0.004773194 -0.005065014 -0.001805189 0.000065632 -0.002676427 0.003139621 0.000285272 -0.001700111 -0.003608415 0.000228592 -0.004648916 -0.000530311 0.002197230 -0.000506533 0.000190933 0.001244331 -0.000644541 0.004191576 -0.003191866 -0.006594365 0.001358880 0.063924465 0.010223027 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -745.265418215786 -745.265432601975 -0.000014386189 -745.265432355604 0.000000246371 -745.265432733023 -0.000000377418 -745.265432737421 -0.000000004398 -745.265432740902 -0.000000003482 -745.265432741236 -0.000000000334 -745.265432741266 -0.000000000030 -745.265432741262 0.000000000004 -745.265432741 9 7.414985137447e+02 -4.233964992709e+03 1.497603362981e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953186. IVT= 150910 IEndB= 150910 NGot= 402653184 MDV= 166264559 LenX= 166264559 LenY= 166220854 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.713412 -14.020623 -14.012538 -13.978792 -10.010660 -9.958543 -9.927340 -9.925504 -9.925315 -9.925079 -9.924060 -9.923953 -9.917561 -9.910975 -9.907767 -9.902757 -9.887475 -0.943850 -0.858945 -0.835644 -0.822993 -0.784373 -0.699940 -0.693789 -0.680502 -0.650401 -0.628672 -0.603885 -0.570117 -0.565446 -0.535314 -0.512914 -0.507853 -0.504419 -0.462964 -0.447318 -0.428378 -0.421543 -0.412901 -0.406040 -0.397675 -0.393213 -0.390328 -0.379246 -0.357652 -0.352070 -0.349192 -0.343401 -0.339887 -0.336101 -0.325579 -0.320319 -0.315184 -0.309312 -0.302551 -0.299372 -0.279012 -0.247031 -0.245756 -0.201832 -0.200097 -0.196177 -0.150282 -0.060857 -0.057240 0.020457 0.064170 0.067690 0.073296 0.077809 0.096580 0.104866 0.108006 0.113033 0.115665 0.116098 0.124103 0.126156 0.137390 0.142042 0.145253 0.148553 0.151807 0.157498 0.161974 0.165856 0.180214 0.181469 0.186241 0.196914 0.202940 0.205402 0.211863 0.218768 0.221263 0.223288 0.238754 0.245154 0.252130 0.257644 0.265429 0.270936 0.289297 0.290896 0.299287 0.302527 0.307490 0.313689 0.321518 0.331006 0.339364 0.344569 0.346725 0.357871 0.359228 0.366249 0.384006 0.386448 0.388084 0.392294 0.395945 0.404685 0.410976 0.422785 0.434747 0.439147 0.448601 0.458493 0.461681 0.468346 0.482103 0.498140 0.509289 0.516338 0.535356 0.536316 0.559188 0.584957 0.592695 0.602961 0.617380 0.631302 0.646994 0.656522 0.665697 0.688648 0.694572 0.735674 0.764071 0.780310 0.808023 0.822689 0.839123 0.851179 0.867368 0.874809 0.895681 0.901092 0.907806 0.918611 0.936389 0.973918 0.981765 0.993652 1.012627 1.020047 1.045758 1.057635 1.076892 1.078187 1.094827 1.108688 1.114858 1.132641 1.140743 1.163019 1.164854 1.200961 1.208214 1.218270 1.236521 1.268735 1.313601 1.338238 1.351586 1.384910 1.473716 1.503140 1.551080 1.617594 1.710217 22.296204 22.420527 22.498636 22.520583 22.544641 22.560403 22.587686 22.605887 22.628850 22.646625 22.664175 22.692117 22.759911 31.497312 31.546921 31.575544 41.575008 29.118082 22.045821 22.046397 22.049671 15.959890 15.956114 15.959021 15.956240 15.955129 15.956372 15.954433 15.954659 15.958330 15.958108 15.957375 15.957795 15.956794 2.288359 2.019652 1.780690 1.947077 1.573633 1.575252 1.609073 1.663250 1.472945 1.518459 1.529408 1.605365 1.454870 1.600432 1.387737 1.362502 1.430008 1.177125 1.292176 1.287278 1.152868 1.323874 1.337047 1.201016 1.166351 1.148361 1.331854 1.468666 1.094983 1.294029 1.205817 1.238888 1.248694 1.706012 1.382059 1.477983 1.346930 1.326152 1.323643 1.303972 1.259836 1.145213 2.076825 2.248673 1.881903 1.782088 1.468657 1.390321 2.304126 1.453773 1.265540 1.457831 1.381610 1.354636 1.226443 1.231482 1.362551 1.317791 1.172398 1.345314 1.236547 1.208252 1.102392 1.419817 1.132096 1.408422 1.282779 1.227831 1.338182 1.343001 1.752560 1.093905 1.459504 1.253602 1.333320 1.005369 1.273167 1.550149 1.274867 1.364062 1.439598 1.375321 1.617769 1.580957 1.476334 1.782594 1.247244 1.353618 1.586724 1.529102 1.375652 2.003524 1.755125 2.023721 1.832977 1.656764 1.641016 1.722463 2.154307 2.011252 2.380083 2.050058 1.980695 2.155697 2.127591 2.225352 2.202318 1.865780 2.218329 2.105262 1.828140 1.828687 2.697233 1.994041 1.856394 3.185866 1.774890 2.104386 1.809969 1.785020 1.976854 2.074461 3.367395 2.236472 2.180354 1.964968 1.955901 2.059668 2.657826 2.559344 2.432604 2.448983 2.634940 2.424064 2.548263 2.620199 2.691496 2.608390 2.699446 2.889859 2.915231 2.952432 2.903763 2.831332 2.964912 2.801362 2.931030 2.932252 2.969564 2.868079 2.975983 2.711707 2.842406 2.736462 2.652004 2.609132 2.684337 2.560189 2.685566 2.625381 2.784893 2.715705 2.620526 2.671168 2.833148 2.931610 2.811101 2.820400 3.711614 3.627473 2.966017 4.214293 3.649381 5.153740 57.406443 57.396174 57.406344 57.404324 57.406357 57.393751 57.397966 57.406198 57.395749 57.394187 57.398037 57.376021 57.382594 80.073952 80.071605 80.072155 105.845141 7.414985137447D+02 PT4957.600S 2017-11-12T03:51:57.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.276940 -0.060014 -0.308833 -0.401775 -0.088453 -0.490692 -0.488013 -0.408984 -0.639623 0.349045 0.260325 -0.385710 -0.327513 -0.215316 -0.237690 -0.241390 -0.623397 0.281595 0.219238 0.256510 0.232201 0.238589 0.224060 0.211683 0.223030 0.221102 0.223915 0.265017 0.250575 0.311302 0.235585 0.234983 0.237201 0.223654 0.220083 0.274654 0.00000 -9.95854 -9.92734 -9.92550 -9.92531 -9.92508 -9.92406 -9.92395 -9.91756 -9.91097 -9.90777 -9.90276 -9.88747 -0.94385 -0.85895 -0.83564 -0.82299 -0.78437 -0.69994 -0.69379 -0.68050 -0.65040 -0.62867 -0.60388 -0.57012 -0.56545 -0.53531 -0.51291 -0.50785 -0.50442 -0.46296 -0.44732 -0.42838 -0.42154 -0.41290 -0.40604 -0.39768 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13249 0.85924 0.96821 0.85731 1.28110 1.01252 1.09495 0.46043 0.23523 0.42154 1.15947 0.83081 0.84178 0.71691 1.09018 0.91160 0.98759 0.26911 0.03934 0.18694 1.15910 0.83112 0.80224 0.77320 0.94055 0.92876 1.23117 0.14162 0.03556 0.46515 1.15908 0.83129 0.81561 0.70773 0.93850 0.97803 1.20984 0.10500 0.16855 0.50052 1.17441 0.81402 0.73254 0.57060 0.77905 0.93287 0.86309 -0.00339 0.14915 0.05261 1.17430 0.81419 0.72570 0.62546 0.85432 0.92599 0.88103 0.07309 0.26123 0.15848 1.17436 0.81413 0.73116 0.66383 0.80264 0.93469 0.88722 0.09860 0.21771 0.15271 1.17437 0.81418 0.73396 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0.25169 0.51511 0.25190 0.51511 0.25104 0.51217 0.26837 0.51219 0.26850 0.50288 0.21871 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 N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.323018 -0.033739 -0.308464 -0.414142 -0.064951 -0.493781 -0.477048 -0.437540 -0.633129 0.311203 0.284096 -0.353452 -0.346832 -0.219736 -0.220907 -0.235146 -0.612577 0.282514 0.228615 0.237836 0.219802 0.246357 0.222467 0.223478 0.222237 0.229297 0.205115 0.259760 0.261015 0.323420 0.233236 0.232994 0.233845 0.219458 0.219309 0.278407 0.00000 6.12539358e-01 -1.90122092e+00 -4.21514623e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5569 -4.8324 -1.0714 5.1888 -101.7778 -106.2937 -96.7116 -3.9615 4.3861 -1.9349 -0.1834 -4.6993 4.8827 -3.9615 4.3861 -1.9349 87.5174 -66.5134 3.4296 -2.6335 5.7886 -15.8420 11.9424 -10.2359 -2.3087 3.2824 -2900.5819 -2106.5407 -542.7889 91.5379 55.9147 -135.8243 -31.8144 -44.9791 -22.8399 -840.7926 -592.5495 -418.0425 -22.8105 -18.9149 -18.1520 0 -745.2654327 2.515E-9 1.148E-5 -0.1363534,-3.4938296,3.630183,-2.945286,3.2609383,-1.4385357 C01 [X(C13H19N3O1)] 0.6125394 -1.9012209 -0.4215146 @ -0.000011286 0.000027356 0.000011596 0.000017543 -0.000016268 -0.000020658 0.000028833 0.000008692 -0.000001567 -0.000003331 0.000008669 -0.000008012 -0.000030003 -0.000005701 0.000041036 0.000001074 0.000006838 -0.000017826 0.000007595 -0.000001055 -0.000015301 -0.000016966 -0.000017508 0.000030607 -0.000004456 0.000008904 0.000000521 0.000001760 0.000009772 -0.000017730 -0.000012949 -0.000038095 0.000015366 0.000008403 -0.000019715 0.000001658 -0.000003144 0.000016440 0.000004740 0.000003443 0.000006976 -0.000006669 0.000004181 -0.000002551 -0.000003990 0.000006687 0.000000611 -0.000024380 -0.000004499 0.000000920 0.000008728 -0.000001953 0.000000154 0.000008322 -0.000002538 0.000006339 0.000003074 -0.000003337 0.000003442 0.000011369 -0.000002320 -0.000003994 0.000003484 -0.000000981 -0.000008106 0.000011927 -0.000002133 -0.000000714 0.000007667 -0.000002327 0.000002301 0.000001134 0.000001525 -0.000009564 -0.000004078 0.000003971 -0.000011717 -0.000006566 0.000001510 -0.000005252 -0.000004379 0.000001661 -0.000004116 -0.000004581 0.000002884 0.000004918 -0.000003929 0.000001872 0.000004939 0.000001906 0.000007050 -0.000006219 -0.000013830 0.000004285 0.000011241 -0.000012603 0.000007162 0.000003367 -0.000017227 -0.000003082 0.000010281 0.000005133 -0.000000765 0.000004440 0.000004927 -0.000005370 0.000003974 0.000010132 214.15859999999992 AuxInfo=1/0/N:17,9,16,14,15,12,13,6,8,7,10,5,11,4,2,3,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,13.3,17.1/rA:36O1NNNCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s2s5;s2s6;s2;s3;s1s3s4;s10;s10;s12;s13;s14s15;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s12;s13;s4;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000209564 EM64L-G09RevD.01 12-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C13H19N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 214.15859999999992 0 1 AuxInfo=1/0/N:17,9,16,14,15,12,13,6,8,7,10,5,11,4,2,3,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,13.3,17.1/rA:36O1NNNCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s2s5;s2s6;s2;s3;s1s3s4;s10;s10;s12;s13;s14s15;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s12;s13;s4;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19911.inp" -scrdir="/scratch/" chk=000209564-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 000209564 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000283 0.000075 0.096624 0.028746 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.392129e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1249.5976771803 208 484 208 63 63 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 0 214.15859999999992 AuxInfo=1/0/N:17,9,16,14,15,12,13,6,8,7,10,5,11,4,2,3,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,13.3,17.1/rA:36O1NNNCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s2s5;s2s6;s2;s3;s1s3s4;s10;s10;s12;s13;s14s15;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s12;s13;s4;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.221914 0.000000 2.354789 3.655161 0.000000 2.336080 6.007865 2.374802 0.000000 2.799124 2.491731 1.488128 3.736803 0.000000 3.903516 2.424587 2.577534 4.755043 1.559212 0.000000 3.999418 1.494594 2.596033 4.808510 1.584310 2.476550 0.000000 5.034555 1.495913 3.751977 6.071350 2.427118 1.553950 2.357256 0.000000 6.129273 1.483870 4.138630 6.410671 3.389939 3.154213 2.495606 2.489305 0.000000 3.665883 3.965268 1.443316 2.769366 2.546874 3.224438 3.172701 4.289460 3.909827 0.000000 1.272704 4.888633 1.416654 1.392141 2.488234 3.614993 3.678587 4.863997 5.520954 2.495456 0.000000 4.482082 4.364436 2.482020 3.359087 3.445911 4.335730 3.495723 5.095073 4.096703 1.420572 3.332657 0.000000 4.551754 4.576449 2.487161 3.481419 3.389760 3.450810 4.168336 4.620493 4.261430 1.419860 3.409293 2.450495 0.000000 5.822355 5.231642 3.777025 4.401098 4.701587 5.340831 4.636462 6.017948 4.580993 2.458572 4.617483 1.413076 2.828829 0.000000 5.877153 5.404572 3.779711 4.498016 4.658284 4.648575 5.158424 5.617634 4.722516 2.456913 4.674256 2.826342 1.413448 2.447650 0.000000 6.417358 5.694209 4.284302 4.889297 5.199023 5.470779 5.355920 6.244500 4.868844 2.841011 5.171160 2.450301 2.451966 1.414709 1.414710 0.000000 2.840379 7.338612 3.745783 1.464702 4.977216 6.000881 6.075727 7.334165 7.837317 4.229989 2.490148 4.706934 4.846047 5.661582 5.781494 6.145994 0.000000 2.186767 3.199787 2.048700 3.800203 1.103797 2.186750 2.210631 2.946262 4.333077 3.392285 2.414206 4.262320 4.272448 5.601457 5.607646 6.167570 4.801604 0.000000 4.446310 2.819221 2.698335 4.768303 2.208069 1.104681 3.013974 2.187436 3.004878 2.843362 3.871519 4.001139 2.672002 4.780550 3.736676 4.671802 6.097196 3.060910 0.000000 3.827009 3.399965 3.090302 4.927823 2.220291 1.103439 3.395578 2.237612 4.212084 3.921855 3.780046 5.167589 4.004993 6.203014 5.272359 6.247651 6.006573 2.388056 1.791389 0.000000 4.329356 2.142902 2.659392 4.655537 2.246345 3.256088 1.102676 3.272116 2.541897 2.827535 3.767221 2.714727 3.959089 3.780255 4.748972 4.677163 5.961872 2.974958 3.504923 4.241279 0.000000 4.063823 2.134783 3.268445 5.245288 2.206927 3.208772 1.105900 2.895973 3.348611 4.073026 4.042994 4.295791 5.172141 5.499769 6.204628 6.345641 6.355630 2.309332 3.951876 3.933991 1.785952 0.000000 5.068028 2.128078 4.272968 6.485784 2.811779 2.197982 2.740552 1.107897 3.397057 5.068719 5.171009 5.870188 5.525814 6.910613 6.616795 7.238817 7.626958 2.922362 3.093251 2.494079 3.797547 2.860613 0.000000 6.016301 2.148921 4.613011 6.915371 3.419055 2.240302 3.328460 1.103248 2.614396 4.940367 5.780145 5.753301 5.006261 6.494883 5.838859 6.530315 8.208642 3.994579 2.485256 2.758110 4.114046 3.916720 1.789373 0.000000 7.044062 2.118603 5.106294 7.403516 4.254391 3.690489 3.435887 2.744627 1.104831 4.877141 6.488112 5.128698 5.022512 5.482744 5.376997 5.595543 8.831449 5.140286 3.497528 4.635104 3.613594 4.177048 3.594889 2.427031 0.000000 6.540564 2.120520 4.547002 6.682539 3.957547 4.067027 2.767175 3.432998 1.104245 4.196049 5.885995 4.000099 4.727590 4.357705 5.027093 4.856097 8.094842 4.868604 3.947746 5.154132 2.433029 3.476460 4.211362 3.657160 1.781993 0.000000 5.885413 2.202423 3.688915 5.836717 3.277170 2.958276 2.827293 2.832458 1.117696 3.175418 5.105539 3.478889 3.278052 3.830778 3.642926 3.902239 7.294031 4.342613 2.448988 4.003612 2.733257 3.864517 3.887237 2.926147 1.800457 1.794846 0.000000 4.317222 4.412511 2.691656 3.459948 3.510845 4.688585 3.310682 5.302393 4.363858 2.173890 3.334897 1.095576 3.438433 2.185399 3.921770 3.447129 4.678245 4.153113 4.592220 5.524241 2.412060 3.872500 5.929320 6.088241 5.451773 4.102678 4.003550 0.000000 4.443839 4.785775 2.701888 3.662843 3.418292 3.137610 4.487442 4.476512 4.642995 2.173884 3.467845 3.438647 1.095114 3.923623 2.185508 3.447943 4.917269 4.175838 2.332801 3.420534 4.533982 5.453301 5.320132 4.789562 5.283087 5.304989 3.699797 4.335371 0.000000 3.237549 6.050605 2.530838 1.020001 4.012984 4.920911 4.951425 6.221091 6.213562 2.344615 2.090451 2.778893 2.900998 3.596078 3.694543 3.993683 2.156769 4.332422 4.717852 5.230235 4.631207 5.544581 6.788148 6.977774 7.201307 6.429960 5.519375 3.099176 3.285312 0.000000 6.577142 5.847336 4.656002 5.140681 5.523842 6.266874 5.234798 6.804798 5.140510 3.449102 5.416513 2.176193 3.924441 1.095632 3.441746 2.180871 6.292781 6.383156 5.767053 7.174609 4.249983 5.992170 7.665159 7.291186 6.024471 4.693948 4.531660 2.516221 5.019158 4.351664 0.000000 6.663641 6.122915 4.660754 5.286993 5.459953 5.197232 6.042333 6.169504 5.365872 3.447602 5.502601 3.921987 2.176263 3.441201 1.095665 2.180006 6.482581 6.394312 4.181249 5.703065 5.723682 7.112656 7.192389 6.230800 5.855623 5.763807 4.250167 5.017371 2.516209 4.494805 4.348372 0.000000 7.496984 6.568362 5.379828 5.873735 6.265155 6.461637 6.337051 7.156366 5.588284 3.936546 6.243001 3.443165 3.444441 2.180981 2.180932 1.095542 7.055954 7.250749 5.605045 7.242031 5.614686 7.327308 8.183895 7.344947 6.203100 5.492101 4.636210 4.354115 4.354349 4.930946 2.513683 2.512255 0.000000 3.595957 8.024681 4.382171 2.134759 5.641769 6.458018 6.863876 7.891425 8.448070 4.723531 3.222525 5.321210 5.040537 6.123311 5.885854 6.383684 1.106692 5.514616 6.440751 6.356517 6.782873 7.233932 8.229869 8.683551 9.393793 8.780936 7.803317 5.471227 4.971732 2.563366 6.811656 6.427665 7.225918 0.000000 3.599247 7.886840 4.386134 2.135381 5.649227 6.808453 6.547016 8.057137 8.330126 4.718572 3.224624 4.880392 5.450612 5.735510 6.231514 6.363421 1.106706 5.504620 6.894982 6.924318 6.282400 6.768277 8.360329 8.963865 9.371271 8.451875 7.814045 4.700939 5.696676 2.567381 6.192595 6.991157 7.202456 1.799678 0.000000 2.336187 7.340749 3.927737 2.080460 4.910495 5.958855 6.051363 7.237891 8.034216 4.736681 2.522255 5.314102 5.442619 6.420021 6.529993 6.964633 1.101646 4.494473 6.240749 5.841087 6.095755 6.172466 7.372031 8.164215 9.008657 8.339090 7.606035 5.170966 5.397678 3.005602 7.066101 7.242304 7.931243 1.794905 1.794942 0.000000 C13H19N3O 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 0 214.15859999999992 AuxInfo=1/0/N:17,9,16,14,15,12,13,6,8,7,10,5,11,4,2,3,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,13.3,17.1/rA:36O1NNNCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s2s5;s2s6;s2;s3;s1s3s4;s10;s10;s12;s13;s14s15;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s12;s13;s4;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5428532 0.4201341 0.2790921 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= 9870 NPrTT= 49869 LenC2= 9163 LenP2D= 30271. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 9.13D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 204 204 204 204 204 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -744.941577012031 -744.827867627547 0.113709384484 -745.134465454702 -0.306597827155 -745.147766753569 -0.013301298867 -745.198656460807 -0.050889707239 -745.263682630741 -0.065026169934 -745.264739771624 -0.001057140883 -745.265358672270 -0.000618900646 -745.265458456157 -0.000099783887 -745.265466523631 -0.000008067474 -745.265404161557 0.000062362074 -745.265404472877 -0.000000311320 -745.265404649248 -0.000000176372 -745.265404750235 -0.000000100987 -745.265404800162 -0.000000049927 -745.265404801136 -0.000000000974 -745.265404801193 -0.000000000057 -745.265404801218 -0.000000000025 -745.265404801 18 7.414986268803e+02 -4.233965234356e+03 1.497603525494e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953534. IVT= 151258 IEndB= 151258 NGot= 402653184 MDV= 166264211 LenX= 166264211 LenY= 166220506 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= 21736 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= 402652612 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240812820. 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= 21736 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= 9.14D-15 1.00D-09 XBig12= 3.05D+02 7.72D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 9.14D-15 1.00D-09 XBig12= 8.31D+01 2.96D+00. 108 vectors produced by pass 2 Test12= 9.14D-15 1.00D-09 XBig12= 2.91D-01 6.88D-02. 108 vectors produced by pass 3 Test12= 9.14D-15 1.00D-09 XBig12= 1.12D-04 1.22D-03. 65 vectors produced by pass 4 Test12= 9.14D-15 1.00D-09 XBig12= 1.52D-08 2.36D-05. 6 vectors produced by pass 5 Test12= 9.14D-15 1.00D-09 XBig12= 9.77D-13 7.82D-08. 2 vectors produced by pass 6 Test12= 9.14D-15 1.00D-09 XBig12= 5.87D-16 2.86D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 505 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 158.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 156.222 -2.949 183.955 -4.227 -1.071 135.847 218.994 -4.762 345.470 -9.458 1.392 266.326 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2587.300S 2017-11-12T04:02:52.000+01:00 -18.71341 -14.02062 -14.01253 -13.97880 -10.01065 -9.95854 -9.92733 -9.92551 -9.92532 -9.92508 -9.92406 -9.92395 -9.91756 -9.91097 -9.90776 -9.90276 -9.88747 -0.94385 -0.85894 -0.83565 -0.82299 -0.78437 -0.69994 -0.69379 -0.68050 -0.65040 -0.62867 -0.60389 -0.57012 -0.56545 -0.53531 -0.51291 -0.50785 -0.50441 -0.46296 -0.44732 -0.42838 -0.42154 -0.41290 -0.40604 -0.39767 -0.39321 -0.39033 -0.37925 -0.35765 -0.35207 -0.34919 -0.34340 -0.33989 -0.33610 -0.32558 -0.32032 -0.31518 -0.30931 -0.30255 -0.29937 -0.27901 -0.24703 -0.24576 -0.20183 -0.20009 -0.19617 -0.15029 -0.06086 -0.05725 0.02046 0.06418 0.06770 0.07330 0.07781 0.09659 0.10488 0.10801 0.11303 0.11570 0.11610 0.12411 0.12616 0.13740 0.14205 0.14526 0.14856 0.15182 0.15750 0.16198 0.16587 0.18022 0.18147 0.18623 0.19692 0.20295 0.20542 0.21186 0.21878 0.22126 0.22332 0.23875 0.24516 0.25213 0.25765 0.26544 0.27094 0.28930 0.29090 0.29929 0.30253 0.30751 0.31369 0.32151 0.33102 0.33937 0.34460 0.34671 0.35789 0.35923 0.36625 0.38401 0.38644 0.38809 0.39229 0.39597 0.40469 0.41101 0.42281 0.43475 0.43917 0.44860 0.45850 0.46173 0.46836 0.48211 0.49815 0.50930 0.51637 0.53537 0.53632 0.55920 0.58498 0.59270 0.60296 0.61738 0.63131 0.64698 0.65657 0.66571 0.68865 0.69457 0.73569 0.76405 0.78031 0.80803 0.82271 0.83911 0.85117 0.86737 0.87479 0.89569 0.90108 0.90780 0.91861 0.93640 0.97393 0.98175 0.99363 1.01261 1.02004 1.04575 1.05763 1.07688 1.07818 1.09482 1.10869 1.11485 1.13264 1.14074 1.16303 1.16486 1.20095 1.20823 1.21828 1.23655 1.26874 1.31360 1.33823 1.35158 1.38492 1.47376 1.50314 1.55108 1.61763 1.71023 22.29620 22.42054 22.49864 22.52058 22.54464 22.56040 22.58768 22.60589 22.62885 22.64663 22.66417 22.69212 22.75991 31.49732 31.54691 31.57555 41.57501 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 N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.323099 -0.033872 -0.308795 -0.414254 -0.064278 -0.494371 -0.477015 -0.437184 -0.633063 0.311228 0.284459 -0.353396 -0.346936 -0.219796 -0.220840 -0.235193 -0.612628 0.282357 0.228742 0.237877 0.219747 0.246303 0.222422 0.223406 0.222224 0.229291 0.205104 0.259752 0.261071 0.323425 0.233260 0.232978 0.233877 0.219466 0.219320 0.278411 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 O N N N C C C C C C C C C C C C C -0.323099 -0.033872 -0.308795 -0.090829 0.218079 -0.027752 -0.010965 0.008645 0.023556 0.311228 0.284459 -0.093644 -0.085865 0.013463 0.012138 -0.001316 0.104569 0.00000 3.72485495e-01 1.96960425e+00 3.86317662e-01 1.56222130e+02 -2.94850879e+00 1.83955071e+02 -4.22696999e+00 -1.07091457e+00 1.35846942e+02 -18.7388 -10.1215 -0.0005 0.0004 0.0006 3.0234 20.1686 34.1197 41.4090 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 17.2076 33.9894 41.2942 68.0318 75.7980 99.3916 106.2235 133.6368 152.0549 188.4663 210.2884 251.7524 278.7574 288.0995 312.0363 357.6216 396.0475 403.6984 413.4948 463.1338 476.3903 520.7947 544.3179 608.6034 614.5453 646.7384 668.9469 701.8939 711.2177 744.9745 779.5965 794.2203 854.7246 856.1576 866.6809 918.3328 930.5048 937.3435 958.0708 981.0425 989.1149 999.3151 999.5576 1021.9097 1034.3949 1044.4073 1070.4911 1072.9842 1088.0355 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