Gaussian 09 GINC-KIMIK2021 CBGUSER 000200867 EM64L-G09RevD.01 4-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 200.15519999999992 0 1 AuxInfo=1/0/N:9,7,8,14,16,11,5,6,10,15,13,12,3,4,2,1/E:(2,3)(7,8)/CRV:4.3,5.3,10.3,11.3,12.3,14.2/rA:36NNNN2CCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s5;s6;s7s8;s1;s2s10;s2;s3s12;s12;s4s13;s4s14;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s2;s14;s15;s16;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20795.inp" -scrdir="/scratch/" chk=000200867.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 000200867 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 14 14 14 14 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 1 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 2 2 2 2 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 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 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 14 14 15 16 5 6 10 11 12 31 13 35 36 15 16 7 17 18 8 19 20 9 21 22 9 23 24 25 26 11 27 28 29 30 13 14 15 16 32 33 34 1.5009 1.5011 1.4991 1.4903 1.4095 1.0267 1.4406 1.0163 1.019 1.3616 1.3543 1.5381 1.1118 1.111 1.5376 1.1115 1.1116 1.5335 1.1089 1.1048 1.5336 1.1048 1.1087 1.1062 1.1057 1.5444 1.1112 1.1114 1.1137 1.1139 1.4352 1.4067 1.4035 1.403 1.0858 1.0957 1.0963 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A67 5 5 6 11 11 12 13 13 35 15 1 1 1 7 7 17 1 1 1 8 8 19 5 5 5 9 9 21 6 6 6 9 9 23 7 7 7 8 8 25 1 1 1 11 11 27 2 2 2 10 10 29 2 2 13 3 3 12 12 12 16 4 4 13 4 4 14 1 1 1 2 2 2 3 3 3 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 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 6 10 10 12 31 31 35 36 36 16 7 17 18 17 18 18 8 19 20 19 20 20 9 21 22 21 22 22 9 23 24 23 24 24 8 25 26 25 26 26 11 27 28 27 28 28 10 29 30 29 30 30 13 14 14 12 15 15 16 32 32 13 33 33 14 34 34 111.0569 110.926 110.8234 118.8947 113.0242 114.1464 112.0662 111.3011 108.1141 117.594 109.6878 107.805 112.7594 109.3317 109.8866 107.2754 109.7478 112.6932 107.8759 109.8945 109.5735 106.9657 111.1759 109.2667 109.641 109.5592 110.5898 106.4887 111.0292 109.6838 109.3489 110.594 109.5843 106.4892 109.8739 110.2268 110.1546 110.2133 110.1681 106.1456 106.896 110.0212 113.6903 109.6963 110.2723 106.2588 108.852 108.9463 112.3973 110.0005 109.9261 106.6876 119.226 123.0014 117.6061 119.3456 122.0204 118.4909 119.4846 121.0266 119.4882 123.4534 115.4308 121.1149 123.3533 116.0086 120.6366 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 10 10 10 5 5 5 10 10 10 5 5 5 6 6 6 12 12 12 31 31 31 11 11 31 31 35 35 36 36 16 16 15 15 1 1 1 17 17 17 18 18 18 1 1 1 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 6 6 6 23 23 23 24 24 24 1 1 1 27 27 27 28 28 28 2 2 14 14 2 2 13 13 3 3 12 12 12 12 32 32 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 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 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 5 5 5 5 5 5 6 6 6 6 6 6 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 16 16 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 7 17 18 7 17 18 8 19 20 8 19 20 11 27 28 11 27 28 10 29 30 10 29 30 13 14 13 14 12 15 12 15 13 33 14 34 9 21 22 9 21 22 9 21 22 9 23 24 9 23 24 9 23 24 8 25 26 8 25 26 8 25 26 7 25 26 7 25 26 7 25 26 2 29 30 2 29 30 2 29 30 3 15 3 15 16 32 16 32 4 33 4 33 4 34 4 34 -59.8962 -178.8558 62.9165 176.3901 57.4306 -60.7971 60.0662 -62.7544 179.393 -176.1616 61.0178 -56.8348 -148.4992 -29.449 89.5824 87.6536 -153.2962 -34.2648 176.3542 56.3987 -61.6253 -45.7245 -165.68 76.296 167.8347 -16.9706 30.3593 -154.446 -170.8531 4.7312 67.9393 -116.4764 -0.1628 -179.8108 1.0351 -179.4049 57.3753 -63.6712 179.9701 175.3897 54.3432 -62.0154 -67.122 171.8315 55.4728 -57.5778 179.891 63.4604 66.8824 -55.6488 -172.0794 -175.858 61.6108 -54.8198 -55.1222 66.5281 -176.6691 65.7525 -172.5973 -55.7944 -177.1678 -55.5175 61.2853 55.1702 -66.4882 176.709 177.1727 55.5143 -61.2885 -65.7294 172.6123 55.8095 -179.9839 -60.6839 56.5091 60.7555 -179.9445 -62.7516 -55.9392 63.3609 -179.4462 -7.465 176.7945 177.0822 1.3416 -175.8226 4.4534 -0.5548 179.7212 -176.6459 2.9828 -1.0253 178.6034 -0.6685 179.7911 179.0598 -0.4806 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 211 216 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= 9316 NPrTT= 46756 LenC2= 8115 LenP2D= 26251. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 1.22D-03 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00169 0.00281 0.00424 0.00490 0.00539 0.00590 0.00762 0.00941 0.01510 0.01542 0.01692 0.01812 0.02016 0.02057 0.02065 0.02126 0.02138 0.02259 0.02767 0.02903 0.03187 0.03973 0.04099 0.04253 0.04306 0.04456 0.04894 0.04986 0.05419 0.05465 0.05516 0.05825 0.06116 0.06606 0.07879 0.07960 0.08000 0.08429 0.08742 0.08870 0.09106 0.09125 0.09215 0.11950 0.12377 0.12433 0.12765 0.13988 0.14885 0.15903 0.15945 0.16004 0.16064 0.16139 0.16149 0.17846 0.21123 0.21278 0.22054 0.22348 0.23111 0.23188 0.24486 0.25167 0.26147 0.27451 0.27963 0.28236 0.28292 0.28711 0.31326 0.31613 0.32076 0.32235 0.32325 0.32419 0.32432 0.32458 0.32477 0.32510 0.32714 0.32737 0.33009 0.33070 0.33132 0.33158 0.33378 0.34100 0.34159 0.34891 0.35417 0.38468 0.40104 0.41245 0.41872 0.43929 0.44550 0.44713 0.44969 0.49713 0.51204 0.53381 RFO step: Lambda=-1.63392441D-07. 1 2 3 0.00201550 0.00000199 0.00000000 0.00000153 0.00000087 0.00000087 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 A67 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 2.80945 2.81070 2.79644 2.77662 2.64269 1.93842 2.67673 1.92780 1.93307 2.58582 2.57792 2.91457 2.09044 2.12240 2.91400 2.12287 2.08813 2.92155 2.09222 2.09207 2.92071 2.09199 2.09188 2.09761 2.09056 2.91670 2.09578 2.11631 2.08993 2.10056 2.71629 2.68110 2.66979 2.67144 2.06714 2.07654 2.07118 1.93888 1.96447 1.96946 2.13425 2.03058 2.00089 2.04004 2.04496 2.00294 2.03434 1.93771 1.89029 1.94069 1.91797 1.90170 1.87441 1.93942 1.93058 1.90204 1.90476 1.91554 1.87021 1.93390 1.89582 1.90902 1.91131 1.93262 1.88001 1.93281 1.90758 1.89805 1.93174 1.91309 1.87948 1.91984 1.90886 1.92920 1.90846 1.92976 1.86684 1.95527 1.88091 1.96471 1.89174 1.90149 1.86619 1.91955 1.89219 1.96245 1.92151 1.89656 1.87098 2.06389 2.16873 2.05054 2.07070 2.14648 2.06536 2.08343 2.11146 2.08780 2.17044 2.02500 2.08773 2.16102 2.02449 2.09762 -1.03267 -3.13989 1.08770 3.02278 0.91555 -1.14004 1.03314 -1.08537 -3.13711 -3.02502 1.13966 -0.91209 -2.71847 -0.63901 1.41457 1.35324 -2.85049 -0.79691 3.04959 0.94783 -1.11758 -0.62122 -2.72298 1.49480 3.10010 -0.04991 0.47953 -2.67048 -3.01113 0.09119 0.79368 -2.38718 -0.01585 3.11951 0.03486 -3.11767 0.98958 -1.11064 3.12495 3.08038 0.98016 -1.06744 -1.15348 3.02949 0.98189 -0.98871 -3.12130 1.11446 1.14484 -0.98775 -3.03517 -3.09370 1.05690 -0.99052 -0.94008 1.15622 -3.07602 1.15089 -3.03600 -0.98505 -3.06164 -0.96534 1.08560 0.93895 -1.15759 3.07456 3.05735 0.96081 -1.09022 -1.15525 3.03139 0.98036 3.12156 -1.07767 0.96654 1.04849 3.13245 -1.10653 -0.97621 1.10774 -3.13123 0.00349 -3.10068 -3.13026 0.04876 3.11802 0.01030 -0.03193 -3.13965 -3.12845 0.01958 -0.02602 3.12201 -0.01086 -3.14108 3.09733 -0.03289 -0.00006 -0.00004 -0.00009 -0.00002 0.00007 0.00006 -0.00001 -0.00004 -0.00003 0.00006 0.00001 0.00000 0.00000 0.00003 0.00000 0.00003 0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00007 -0.00004 -0.00006 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00003 0.00007 -0.00005 0.00003 -0.00003 0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00006 0.00006 -0.00001 -0.00006 0.00005 0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 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 0.00001 0.00000 0.00001 -0.00001 -0.00006 0.00005 0.00000 -0.00002 0.00011 0.00023 0.00012 0.00002 0.00005 0.00005 0.00010 0.00001 -0.00003 0.00008 -0.00001 0.00010 -0.00004 0.00008 -0.00001 -0.00002 0.00009 -0.00002 -0.00002 0.00001 -0.00003 -0.00010 0.00001 -0.00002 -0.00005 0.00000 0.00010 -0.00001 -0.00008 -0.00003 0.00002 0.00001 0.00001 -0.00008 -0.00011 -0.00001 -0.00031 0.00011 -0.00085 0.00005 -0.00026 0.00001 -0.00008 -0.00001 0.00009 -0.00007 0.00004 -0.00008 0.00003 0.00004 -0.00012 0.00009 -0.00009 0.00006 0.00002 -0.00003 -0.00003 -0.00002 0.00000 -0.00005 0.00013 -0.00007 -0.00003 0.00004 -0.00003 -0.00002 0.00012 0.00002 -0.00007 -0.00001 -0.00009 0.00004 0.00010 0.00003 -0.00012 -0.00004 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0.00022 0.00025 -0.00191 -0.00181 -0.00177 -0.00225 -0.00215 -0.00211 -0.00042 -0.00038 -0.00032 -0.00068 -0.00064 -0.00058 0.00092 0.00083 0.00115 0.00107 -0.00029 0.00001 -0.00151 -0.00122 0.00038 0.00011 -0.00059 0.00010 -0.00014 -0.00011 -0.00018 -0.00006 -0.00003 -0.00010 -0.00024 -0.00022 -0.00029 -0.00003 0.00001 -0.00005 0.00010 0.00014 0.00008 0.00002 0.00006 0.00000 -0.00003 -0.00003 0.00003 -0.00001 -0.00001 0.00005 0.00003 0.00003 0.00009 0.00012 0.00012 0.00007 0.00006 0.00007 0.00001 0.00010 0.00011 0.00005 0.00022 0.00011 0.00005 0.00003 -0.00008 -0.00014 0.00022 0.00011 0.00005 0.00023 -0.00005 0.00031 0.00003 -0.00014 -0.00001 -0.00022 -0.00009 -0.00041 -0.00012 -0.00012 0.00017 0.00053 -0.00019 0.00040 -0.00031 -0.00017 -0.00014 -0.00016 0.00002 0.00039 0.00025 -0.00012 -0.00010 -0.00005 0.00011 0.00005 0.00004 -0.00001 0.00011 0.00000 0.00011 -0.00001 0.00008 -0.00002 -0.00004 0.00009 -0.00003 -0.00003 -0.00002 -0.00004 -0.00008 0.00001 0.00002 -0.00002 0.00005 0.00019 -0.00013 -0.00012 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00008 0.00006 -0.00039 0.00013 -0.00090 0.00037 -0.00019 0.00036 -0.00006 0.00007 0.00014 0.00000 -0.00002 -0.00012 -0.00007 0.00008 0.00000 0.00003 -0.00015 0.00007 -0.00003 -0.00006 0.00001 -0.00004 -0.00002 -0.00005 0.00018 -0.00010 -0.00005 0.00007 -0.00003 -0.00004 0.00016 -0.00001 -0.00006 -0.00002 -0.00008 0.00001 0.00016 0.00011 0.00001 0.00002 0.00006 -0.00020 0.00000 -0.00007 -0.00020 0.00015 0.00007 0.00008 -0.00002 -0.00040 0.00044 -0.00004 -0.00032 0.00026 0.00006 -0.00001 0.00013 -0.00013 -0.00003 -0.00001 0.00004 0.00008 -0.00010 0.00002 0.00004 -0.00006 -0.00006 -0.00011 -0.00021 -0.00021 0.00001 0.00015 0.00017 0.00018 0.00031 0.00034 -0.00222 -0.00208 -0.00206 -0.00235 -0.00221 -0.00219 -0.00067 -0.00059 -0.00052 -0.00334 -0.00326 -0.00319 -0.00017 -0.00022 0.00218 0.00213 -0.00005 0.00015 -0.00098 -0.00077 0.00027 0.00024 -0.00052 0.00016 -0.00004 0.00002 -0.00017 0.00017 0.00023 0.00004 0.00000 0.00006 -0.00014 -0.00005 0.00010 -0.00011 -0.00010 0.00005 -0.00016 -0.00018 -0.00004 -0.00024 -0.00001 -0.00015 -0.00001 -0.00005 -0.00019 -0.00005 0.00012 -0.00002 0.00012 0.00004 0.00018 0.00002 -0.00011 0.00002 -0.00013 0.00004 0.00017 0.00002 0.00041 0.00015 0.00021 0.00029 0.00004 0.00010 0.00036 0.00011 0.00017 0.00010 -0.00010 0.00015 -0.00006 -0.00011 -0.00003 -0.00017 -0.00009 -0.00019 -0.00015 0.00001 0.00004 0.00048 -0.00022 0.00041 -0.00030 2.80927 2.81057 2.79628 2.77664 2.64308 1.93867 2.67662 1.92771 1.93302 2.58593 2.57797 2.91461 2.09043 2.12251 2.91399 2.12299 2.08812 2.92164 2.09221 2.09203 2.92080 2.09196 2.09184 2.09760 2.09052 2.91661 2.09579 2.11633 2.08991 2.10061 2.71647 2.68097 2.66967 2.67143 2.06714 2.07653 2.07119 1.93889 1.96455 1.96952 2.13386 2.03071 1.99999 2.04041 2.04477 2.00329 2.03428 1.93778 1.89043 1.94069 1.91794 1.90157 1.87434 1.93950 1.93058 1.90207 1.90461 1.91561 1.87018 1.93384 1.89583 1.90898 1.91129 1.93257 1.88019 1.93271 1.90752 1.89812 1.93171 1.91305 1.87964 1.91983 1.90880 1.92918 1.90838 1.92977 1.86699 1.95537 1.88091 1.96473 1.89180 1.90129 1.86619 1.91948 1.89198 1.96260 1.92158 1.89664 1.87096 2.06349 2.16917 2.05050 2.07038 2.14674 2.06543 2.08343 2.11159 2.08767 2.17041 2.02499 2.08777 2.16111 2.02439 2.09764 -1.03263 -3.13996 1.08764 3.02267 0.91534 -1.14025 1.03315 -1.08522 -3.13694 -3.02484 1.13997 -0.91175 -2.72069 -0.64109 1.41251 1.35089 -2.85269 -0.79910 3.04892 0.94724 -1.11810 -0.62456 -2.72624 1.49160 3.09994 -0.05013 0.48171 -2.66836 -3.01119 0.09134 0.79270 -2.38795 -0.01558 3.11975 0.03434 -3.11751 0.98954 -1.11062 3.12478 3.08055 0.98039 -1.06740 -1.15348 3.02955 0.98176 -0.98876 -3.12120 1.11436 1.14474 -0.98770 -3.03533 -3.09388 1.05686 -0.99077 -0.94009 1.15606 -3.07603 1.15084 -3.03619 -0.98510 -3.06152 -0.96536 1.08573 0.93899 -1.15741 3.07459 3.05724 0.96083 -1.09036 -1.15521 3.03157 0.98038 3.12196 -1.07752 0.96675 1.04878 3.13249 -1.10643 -0.97585 1.10786 -3.13106 0.00358 -3.10078 -3.13012 0.04870 3.11791 0.01027 -0.03210 -3.13974 -3.12864 0.01942 -0.02601 3.12206 -0.01038 -3.14131 3.09773 -0.03319 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000086 0.000019 0.007109 0.002015 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.078349e-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 1 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 14 14 15 16 5 6 10 11 12 31 13 35 36 15 16 7 17 18 8 19 20 9 21 22 9 23 24 25 26 11 27 28 29 30 13 14 15 16 32 33 34 1.4867 1.4874 1.4798 1.4693 1.3985 1.0258 1.4165 1.0201 1.0229 1.3684 1.3642 1.5423 1.1062 1.1231 1.542 1.1234 1.105 1.546 1.1072 1.1071 1.5456 1.107 1.107 1.11 1.1063 1.5434 1.109 1.1199 1.1059 1.1116 1.4374 1.4188 1.4128 1.4137 1.0939 1.0989 1.096 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A67 5 5 6 11 11 12 13 13 35 15 1 1 1 7 7 17 1 1 1 8 8 19 5 5 5 9 9 21 6 6 6 9 9 23 7 7 7 8 8 25 1 1 1 11 11 27 2 2 2 10 10 29 2 2 13 3 3 12 12 12 16 4 4 13 4 4 14 1 1 1 2 2 2 3 3 3 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 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 6 10 10 12 31 31 35 36 36 16 7 17 18 17 18 18 8 19 20 19 20 20 9 21 22 21 22 22 9 23 24 23 24 24 8 25 26 25 26 26 11 27 28 27 28 28 10 29 30 29 30 30 13 14 14 12 15 15 16 32 32 13 33 33 14 34 34 111.0896 112.5558 112.8416 122.2837 116.3437 114.6428 116.8857 117.1678 114.7598 116.5592 111.0226 108.3055 111.1932 109.8914 108.9591 107.396 111.1205 110.614 108.979 109.1347 109.7523 107.1552 110.8044 108.6223 109.3789 109.5101 110.7308 107.7167 110.7418 109.296 108.7505 110.6807 109.612 107.6865 109.9987 109.3698 110.5351 109.3469 110.5669 106.9619 112.0285 107.768 112.5697 108.3887 108.9471 106.925 109.9821 108.4142 112.4404 110.0944 108.6652 107.1995 118.2519 124.2592 117.4872 118.6426 122.984 118.3365 119.372 120.9776 119.6221 124.3569 116.0238 119.6183 123.8174 115.9947 120.1849 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-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 6 6 6 10 10 10 5 5 5 10 10 10 5 5 5 6 6 6 12 12 12 31 31 31 11 11 31 31 35 35 36 36 16 16 15 15 1 1 1 17 17 17 18 18 18 1 1 1 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 6 6 6 23 23 23 24 24 24 1 1 1 27 27 27 28 28 28 2 2 14 14 2 2 13 13 3 3 12 12 12 12 32 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 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 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 5 5 5 5 5 5 6 6 6 6 6 6 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 16 16 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 7 17 18 7 17 18 8 19 20 8 19 20 11 27 28 11 27 28 10 29 30 10 29 30 13 14 13 14 12 15 12 15 13 33 14 34 9 21 22 9 21 22 9 21 22 9 23 24 9 23 24 9 23 24 8 25 26 8 25 26 8 25 26 7 25 26 7 25 26 7 25 26 2 29 30 2 29 30 2 29 30 3 15 3 15 16 32 16 32 4 33 4 33 4 34 4 -59.1676 -179.9027 62.3206 173.1923 52.4572 -65.3195 59.1944 -62.1871 -179.7434 -173.3209 65.2976 -52.2588 -155.7567 -36.6128 81.0487 77.5351 -163.321 -45.6595 174.7286 54.3066 -64.0325 -35.5935 -156.0154 85.6455 177.6228 -2.8596 27.4749 -153.0075 -172.5253 5.2246 45.4747 -136.7754 -0.9083 178.7349 1.9974 -178.6294 56.6987 -63.6352 179.0463 176.4927 56.1588 -61.1597 -66.0894 173.5767 56.2582 -56.649 -178.8373 63.854 65.5945 -56.5937 -173.9024 -177.2559 60.5559 -56.7528 -53.8628 66.2462 -176.2432 65.9412 -173.9498 -56.4393 -175.4191 -55.31 62.2005 53.7979 -66.325 176.1594 175.1732 55.0503 -62.4652 -66.1911 173.686 56.1704 178.8521 -61.7462 55.3784 60.0743 179.476 -63.3994 -55.9328 63.469 -179.4064 0.1998 -177.6559 -179.3508 2.7936 178.6496 0.5901 -1.8294 -179.8889 -179.2471 1.1217 -1.4907 178.8781 -0.6225 -179.9708 177.4637 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 200.15519999999992 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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 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 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 1 N 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.15952 0.83074 0.83820 0.78869 0.90677 1.17324 0.89359 0.08932 0.37102 0.03272 1.15923 0.83105 0.82394 0.77467 0.93536 1.12092 1.02509 0.10429 0.39679 0.21665 1.15932 0.83102 0.83673 0.80561 1.02974 0.98253 1.07099 0.27518 0.26000 0.40070 1.15974 0.83039 0.88839 0.72389 1.10734 0.89622 0.92985 0.19280 0.14294 0.13866 1.17436 0.81421 0.73280 0.62660 0.85848 0.91626 0.84642 0.10068 0.18067 0.12829 1.17435 0.81419 0.73231 0.62850 0.89751 0.90683 0.81913 0.11258 0.18289 0.09863 1.17428 0.81423 0.72401 0.61901 0.88076 0.89933 0.88565 0.09661 0.17083 0.12838 1.17427 0.81423 0.72393 0.62111 0.86829 0.90280 0.89529 0.07059 0.17548 0.15322 1.17428 0.81428 0.72454 0.60606 0.88822 0.91576 0.86064 0.15632 0.20362 0.05651 1.17434 0.81413 0.73021 0.65767 0.81480 0.88615 0.92587 0.05127 0.17121 0.15327 1.17436 0.81418 0.73397 0.63771 0.78799 0.89166 0.93922 0.04640 0.16020 0.19820 1.17439 0.81409 0.76971 0.27881 0.86075 0.84509 0.87408 -0.09840 0.05781 0.06063 1.17433 0.81401 0.75468 0.38314 0.93780 0.83052 0.81735 -0.05235 0.15742 0.03730 1.17428 0.81411 0.74799 0.50574 0.94245 0.85365 0.86186 0.09196 0.17096 0.11520 1.17435 0.81413 0.75867 0.49779 0.94031 0.83539 0.83397 0.17040 0.19728 0.22187 1.17439 0.81416 0.76206 0.50581 0.87686 0.84559 0.87298 0.14226 0.19406 0.18284 0.51560 0.27307 0.51496 0.30738 0.51421 0.29999 0.51659 0.27793 0.51134 0.28226 0.51500 0.28990 0.51490 0.28995 0.51140 0.28081 0.51450 0.29259 0.51597 0.26799 0.51468 0.28472 0.51283 0.27763 0.51414 0.27347 0.50947 0.25375 0.49617 0.21137 0.51879 0.24843 0.51769 0.25278 0.51762 0.24980 0.50436 0.20797 0.50311 0.20543 -4.0800 -2.7510 2.1924 5.3872 -107.2986 -93.1072 -98.1407 -10.4979 11.4968 -4.4356 -7.7831 6.4083 1.3748 -10.4979 11.4968 -4.4356 -63.4808 -1.7744 16.2557 32.1482 -59.3084 76.8633 -9.2392 8.6573 10.3110 -9.5152 -7808.4134 -439.1448 -817.1023 -120.9377 752.9799 163.8284 95.3100 358.7475 111.6520 -1263.0035 -1468.9297 -202.8360 10.2351 145.1199 77.8456 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 0 200.15519999999992 AuxInfo=1/0/N:9,7,8,14,16,11,5,6,10,15,13,12,3,4,2,1/E:(2,3)(7,8)/CRV:4.3,5.3,10.3,11.3,12.3,14.2/rA:36NNNN2CCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s5;s6;s7s8;s1;s2s10;s2;s3s12;s12;s4s13;s4s14;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s2;s14;s15;s16;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.786742 0.000000 6.380483 2.778352 0.000000 7.733301 4.267683 3.756431 0.000000 1.486695 4.898187 7.251415 9.010528 0.000000 1.487361 4.459000 7.075666 8.100668 2.452313 0.000000 2.496831 6.207279 8.694036 10.139417 1.542324 2.929512 0.000000 2.498588 5.855989 8.543437 9.313346 2.931783 1.542021 2.532466 0.000000 2.949844 6.691676 9.279040 10.462686 2.542196 2.540622 1.546020 1.545575 0.000000 1.479814 2.468018 4.929576 6.639958 2.467368 2.472023 3.827158 3.831021 4.364893 0.000000 2.507071 1.469326 4.244452 5.235211 3.798165 3.166752 4.945853 4.463975 5.355116 1.543449 0.000000 5.003272 1.398450 2.454465 2.870650 6.211260 5.525778 7.438403 6.857713 7.846848 3.800657 2.511881 0.000000 6.218678 2.434082 1.416467 2.459752 7.306249 6.793113 8.631964 8.188124 9.108347 4.884692 3.806506 1.437397 0.000000 5.408409 2.490466 3.733379 2.450717 6.760824 5.732161 7.788938 6.885124 8.052058 4.492581 2.983337 1.418775 2.441629 0.000000 7.441736 3.714486 2.486215 1.368356 8.600856 7.933732 9.865145 9.270202 10.290846 6.181176 4.957756 2.447424 1.412795 2.763529 0.000000 6.816834 3.755936 4.192651 1.364177 8.170256 7.092156 9.178169 8.200955 9.417428 5.895571 4.394317 2.445168 2.776202 1.413664 2.324358 0.000000 2.113539 4.842147 7.005311 8.943303 1.106211 3.399619 2.182533 3.929572 3.501690 2.643853 3.911189 6.157494 7.154158 6.808919 8.459112 8.190810 0.000000 2.163087 5.214221 7.355915 9.429972 1.123125 2.750827 2.183059 3.358861 2.829504 2.796859 4.290380 6.579226 7.565477 7.261673 8.912298 8.671375 1.796667 0.000000 2.156558 4.779227 7.169653 8.520203 2.741256 1.123377 3.350799 2.185279 2.826273 2.793795 3.710816 5.901157 7.043423 6.265424 8.236099 7.612323 3.740065 2.560472 0.000000 2.121855 4.056025 6.695541 7.303554 3.403996 1.104993 3.930512 2.179572 3.498458 2.658812 2.792684 4.916347 6.232101 4.936184 7.259955 6.238375 4.220500 3.750733 1.793117 0.000000 2.763054 6.272123 8.826881 9.981603 2.166824 3.344506 1.107157 2.817373 2.181580 4.091746 4.953549 7.404037 8.647231 7.622947 9.806695 8.968625 2.475961 3.091121 4.039648 4.163623 0.000000 3.447160 7.041276 9.387837 11.071386 2.176580 3.926681 1.107075 3.501851 2.197158 4.633748 5.870794 8.323156 9.446717 8.766455 10.721106 10.161721 2.520052 2.481983 4.159431 4.972816 1.788129 0.000000 3.447827 6.501144 9.144697 9.741929 3.927210 2.175213 3.501357 1.107033 2.196096 4.637211 5.162308 7.414085 8.738687 7.349625 9.763417 8.603808 4.971315 4.165607 2.485461 2.511807 3.841039 4.357675 0.000000 2.768645 5.911079 8.674698 9.102293 3.350830 2.168091 2.820837 1.106973 2.182366 4.099152 4.451989 6.794679 8.185746 6.652572 9.181594 7.917744 4.164462 4.049830 3.093976 2.478661 2.654237 3.843425 1.787602 0.000000 3.383581 6.993126 9.442891 10.881916 2.832006 2.830602 2.181887 2.181201 1.110010 4.623226 5.768469 8.203053 9.388510 8.523998 10.619296 9.901403 3.843001 2.661674 2.658069 3.836627 3.094426 2.500466 2.497285 3.094476 0.000000 3.944412 7.677148 10.311159 11.323639 3.506068 3.504999 2.194065 2.194079 1.106276 5.397971 6.294895 8.784102 10.083817 8.887226 11.227189 10.222150 4.347984 3.844124 3.842855 4.345328 2.504928 2.560248 2.561264 2.504820 1.781139 0.000000 2.102728 2.702298 4.799088 6.895247 2.525403 3.392175 3.977753 4.596222 4.849947 1.109038 2.166143 4.061101 4.962591 4.928236 6.303172 6.284428 2.227243 2.867547 3.678942 3.719425 4.190171 4.603338 5.504165 4.811139 5.113792 5.854262 0.000000 2.171672 2.682215 4.795218 6.820565 2.943231 2.674339 4.347397 4.164628 4.678402 1.119903 2.181489 3.999025 4.916274 4.828212 6.249663 6.184859 3.269593 2.839936 2.538480 2.847512 4.833548 5.068574 4.794308 4.665044 4.681513 5.768363 1.790893 0.000000 2.784658 2.099680 4.755788 5.209254 4.232357 2.892920 5.208939 4.157437 5.300311 2.185925 1.105945 2.762886 4.126404 2.852745 5.125408 4.221727 4.590539 4.671213 3.436892 2.170830 5.247342 6.216942 4.657214 4.152744 5.694350 6.198715 3.088705 2.539378 0.000000 2.715232 2.154393 4.780450 5.348038 3.929776 3.552588 4.881501 4.574199 5.430011 2.171627 1.111570 2.891745 4.213255 3.067978 5.226268 4.412124 3.895429 4.661806 4.329344 3.226354 4.643122 5.818140 5.370805 4.306713 6.029478 6.257358 2.506452 3.095509 1.784861 0.000000 4.034657 1.025769 2.415361 4.756011 4.887612 4.921618 6.301794 6.329507 6.964496 2.606261 2.132784 2.050393 2.580793 3.329031 3.961421 4.468483 4.648326 5.122501 5.150629 4.717504 6.413676 7.014712 7.055617 6.445669 7.209436 7.978699 2.434704 2.761545 2.979786 2.697059 0.000000 4.863120 2.777626 4.638907 3.421354 6.277373 5.070498 7.144757 6.075666 7.313444 4.215421 2.688533 2.192514 3.448854 1.093883 3.856013 2.173409 6.422835 6.868774 5.729743 4.219075 6.914384 8.171353 6.514970 5.747818 7.862389 8.077854 4.787649 4.679268 2.337941 2.601139 3.720959 0.000000 8.382471 4.605454 2.737008 2.097453 9.476147 8.908954 10.792831 10.282145 11.259813 7.061211 5.934045 3.448134 2.176693 3.862083 1.098859 3.305588 9.283380 9.729747 9.148417 8.268878 10.763900 11.607881 10.779088 10.229829 11.545983 12.219608 7.099297 7.058560 6.150984 6.230180 4.687156 4.954071 0.000000 7.361739 4.662347 5.288183 2.091142 8.761129 7.521756 9.638575 8.489540 9.786008 6.604189 5.069816 3.442074 3.871803 2.181231 3.303513 1.096023 8.837333 9.326889 8.115283 6.597626 9.354872 10.661820 8.821969 8.107756 10.331964 10.511300 7.066451 6.951773 4.754902 4.967297 5.442998 2.505612 4.179941 0.000000 7.368293 3.792961 1.020149 4.027469 8.182575 8.081739 9.643352 9.555335 10.263734 5.908810 5.257694 3.359142 2.086620 4.523062 2.662874 4.739452 7.883856 8.252460 8.142901 7.709021 9.779227 10.299320 10.155000 9.691492 10.405052 11.301643 5.707535 5.743024 5.767466 5.752096 3.372705 5.499758 2.483895 5.813272 0.000000 5.927774 2.630453 1.022937 4.484470 6.734862 6.552724 8.217093 8.063779 8.743466 4.455301 4.018645 2.725345 2.091879 4.084628 3.292584 4.751004 6.564428 6.707611 6.510874 6.244232 8.468793 8.877562 8.629744 8.316113 8.805304 9.807593 4.375040 4.124293 4.500250 4.744485 2.202656 4.860878 3.598521 5.832379 1.720817 0.000000 1.4748290 0.1743044 0.1612120 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= 195 195 195 195 195 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 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= 9316 NPrTT= 46756 LenC2= 8086 LenP2D= 26183. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 1.21D-03 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 194 194 194 194 194 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -687.058381365518 -687.134248663367 -0.075867297849 -687.310356217074 -0.176107553707 -687.313333174195 -0.002976957121 -687.330355431224 -0.017022257030 -687.331767359805 -0.001411928580 -687.331814938375 -0.000047578570 -687.331823393245 -0.000008454870 -687.331782977725 0.000040415521 -687.331782769911 0.000000207814 -687.331783370333 -0.000000600422 -687.331783469527 -0.000000099194 -687.331783477412 -0.000000007885 -687.331783477778 -0.000000000367 -687.331783477842 -0.000000000064 -687.331783477887 -0.000000000044 -687.331783478 16 6.839905573747e+02 -3.715648513478e+03 1.285504791135e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216272. IVT= 141022 IEndB= 141022 NGot= 939524096 MDV= 737368025 LenX= 737368025 LenY= 737327584 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.60521216e+00 -1.08233547e+00 8.62560435e-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 7 7 7 7 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 1 -0.003786245 -0.018713269 0.007079153 0.000270806 0.015455137 -0.001768783 -0.002627550 0.002073593 -0.012908482 0.011591790 0.002905170 -0.004392125 0.004738640 0.011936606 -0.000540598 0.006513199 0.012174930 -0.000671741 -0.001950829 0.002158252 0.006385838 0.000570492 0.001520975 -0.006857534 -0.005714809 0.002640534 -0.001281338 0.000394340 0.015103781 -0.004444458 0.006310825 -0.011085273 -0.000860057 -0.005458400 -0.015372616 0.006115051 -0.000677233 -0.000027894 0.009922308 -0.002143685 0.003531657 -0.004125662 -0.000213509 0.003888114 -0.002079316 0.001500468 0.003618057 -0.003408899 -0.000653407 -0.001448746 -0.002900633 -0.001357508 -0.005443171 -0.001563750 -0.001486513 -0.004911249 0.002920037 -0.002303576 -0.001051469 0.002152225 0.001421598 -0.001488210 -0.000866700 -0.001073201 -0.001168207 0.001633313 -0.000438842 -0.001640382 -0.001504627 0.000955339 -0.001208239 0.001387543 0.000663029 -0.002700447 0.000326042 -0.000597475 0.000719029 -0.000144678 -0.001427705 0.003004352 -0.001440650 -0.000956896 -0.001220123 -0.002385528 -0.000080849 -0.002469884 0.005862627 -0.000655219 -0.002774205 0.000587973 0.003688895 -0.003053334 0.000521875 -0.003640161 0.002674349 -0.001529631 0.000818596 -0.002192685 0.001912355 -0.000486641 -0.000052627 -0.000017220 0.009169202 0.002315051 0.006390112 -0.010876969 -0.007697558 0.002495955 0.018713269 0.005223035 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -687.339250309515 -687.339277081025 -0.000026771509 -687.339276907950 0.000000173075 -687.339277230403 -0.000000322453 -687.339277266000 -0.000000035597 -687.339277274229 -0.000000008229 -687.339277274758 -0.000000000529 -687.339277274753 0.000000000005 -687.339277274760 -0.000000000008 -687.339277275 9 6.838386061822e+02 -3.710158880504e+03 1.282796579339e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216272. IVT= 141022 IEndB= 141022 NGot= 939524096 MDV= 737368025 LenX= 737368025 LenY= 737327584 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= 20100 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -14.015853 -14.008418 -13.993059 -13.971508 -9.946058 -9.940142 -9.933136 -9.930089 -9.920680 -9.919804 -9.913496 -9.910739 -9.894688 -9.893563 -9.892952 -9.892927 -0.871471 -0.847057 -0.834996 -0.821247 -0.727810 -0.703282 -0.681606 -0.666924 -0.655661 -0.595976 -0.563784 -0.560972 -0.547470 -0.537316 -0.494469 -0.489594 -0.472749 -0.449189 -0.441714 -0.429309 -0.426872 -0.404291 -0.400699 -0.390245 -0.382993 -0.380628 -0.372818 -0.364316 -0.354029 -0.350916 -0.340427 -0.330749 -0.315068 -0.310441 -0.304364 -0.284072 -0.277565 -0.275306 -0.273350 -0.261043 -0.199393 -0.182129 -0.169924 -0.163745 -0.025759 -0.019453 0.040004 0.072994 0.078072 0.087226 0.096567 0.097737 0.099172 0.105880 0.113180 0.119197 0.126316 0.127309 0.134619 0.137825 0.144100 0.153645 0.156569 0.167934 0.169083 0.172342 0.178844 0.185036 0.194988 0.196873 0.198499 0.203538 0.209462 0.212646 0.219934 0.229136 0.232097 0.235186 0.241508 0.254631 0.267056 0.277693 0.282277 0.289088 0.294127 0.303173 0.305672 0.314674 0.320992 0.332362 0.344934 0.345673 0.349378 0.355104 0.362402 0.369008 0.379946 0.381098 0.385615 0.398606 0.416527 0.421264 0.426217 0.432515 0.436869 0.440339 0.453270 0.457441 0.471928 0.475413 0.480447 0.490885 0.500275 0.528519 0.539640 0.559111 0.569632 0.579983 0.610192 0.612777 0.628058 0.655932 0.664333 0.672720 0.681277 0.699478 0.743145 0.768811 0.816038 0.832979 0.838601 0.858402 0.873795 0.894889 0.920462 0.929165 0.932348 0.946914 0.953712 0.965803 0.982625 0.996207 1.000013 1.007521 1.027946 1.050075 1.060338 1.072763 1.094617 1.109444 1.128888 1.135227 1.140127 1.161473 1.168483 1.194753 1.204596 1.210387 1.235383 1.269089 1.328575 1.366014 1.398112 1.446003 1.468265 1.501630 1.542770 1.589212 22.316118 22.478949 22.546990 22.552528 22.580406 22.600531 22.617509 22.646285 22.667484 22.671113 22.681760 22.727342 31.492253 31.529387 31.544190 31.556655 22.046486 22.047823 22.049242 22.047064 15.956313 15.955549 15.958120 15.957617 15.958517 15.958298 15.955023 15.955782 15.954391 15.958700 15.957542 15.957740 1.760564 1.709701 1.869194 1.923013 1.421711 1.682729 1.433980 1.673022 1.686862 1.479214 1.400470 1.538072 1.596462 1.487572 1.238287 1.312654 1.281582 1.280431 1.395482 1.249220 1.179942 1.166182 1.255580 1.300500 1.141624 1.196928 1.322518 1.280595 1.359060 1.163614 1.193327 1.224069 1.334766 1.376366 1.130606 1.119362 1.360796 1.389877 1.381237 1.361215 1.424686 1.861054 1.649513 1.651457 1.659878 1.607971 1.411719 1.300287 1.193672 1.129340 1.278823 1.207245 1.142413 1.517936 1.265221 1.110554 1.336821 1.337652 1.144053 1.423772 1.220039 1.326176 1.347982 1.520373 1.386660 1.414999 1.415610 1.322632 1.437476 1.182901 1.397558 1.513168 1.723346 1.192042 1.511572 1.133440 1.482584 1.328982 1.510069 1.417069 1.172955 1.502281 1.941917 0.954216 1.373378 1.442498 1.456412 1.455708 1.549880 1.476162 1.935300 1.589352 1.490806 1.534648 1.715809 2.267420 1.504068 1.888111 1.996734 2.195445 1.838122 2.126683 2.366295 1.882031 2.415018 1.898188 2.270222 2.381521 2.446405 1.793427 2.507707 2.130812 1.967978 2.082079 2.373320 2.025994 2.307485 2.472401 2.561239 2.467803 2.200738 2.132342 2.206856 2.612175 2.035602 2.033875 2.215746 2.165147 2.519329 2.640832 2.907861 2.750927 2.737900 2.818334 2.804904 2.980440 3.020162 2.885967 2.896143 2.800113 2.927882 2.978710 2.986085 2.981338 2.813033 2.531908 2.643929 2.755671 2.631887 2.616065 2.668279 2.706026 2.630578 2.762538 2.766035 2.769697 2.826380 2.766687 2.648217 2.703793 2.865666 2.887154 2.918988 3.141028 3.450215 3.667595 4.040027 3.756839 57.411134 57.409035 57.412234 57.407076 57.412081 57.393798 57.403062 57.389293 57.386987 57.371047 57.396481 57.384343 80.071655 80.070040 80.071969 80.070648 6.838386061822D+02 PT1984.100S Sat Nov 4 16:38:48 2017 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 N N N N 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 H -0.083806 -0.387997 -0.651847 -0.010228 -0.378770 -0.366921 -0.393073 -0.399211 -0.400232 -0.378910 -0.383884 0.363048 0.145810 -0.278205 -0.444174 -0.371028 0.211332 0.177663 0.185800 0.205480 0.206403 0.195094 0.195148 0.207784 0.192909 0.216037 0.200602 0.209540 0.212392 0.236775 0.292454 0.232785 0.229533 0.232572 0.287673 0.291454 0.00000 -9.94014 -9.93314 -9.93009 -9.92068 -9.91980 -9.91350 -9.91074 -9.89469 -9.89356 -9.89295 -9.89293 -0.87147 -0.84706 -0.83500 -0.82125 -0.72781 -0.70328 -0.68161 -0.66692 -0.65566 -0.59598 -0.56378 -0.56097 -0.54747 -0.53732 -0.49447 -0.48959 -0.47275 -0.44919 -0.44171 -0.42931 -0.42687 -0.40429 -0.40070 -0.39025 -0.38299 -0.38063 -0.37282 -0.36432 -0.35403 -0.35092 -0.34043 -0.33075 -0.31507 -0.31044 -0.30436 -0.28407 -0.27757 -0.27531 -0.27335 -0.26104 -0.19939 -0.18213 -0.16992 -0.16375 -0.02576 -0.01945 0.04000 0.07299 0.07807 0.08723 0.09657 0.09774 0.09917 0.10588 0.11318 0.11920 0.12632 0.12731 0.13462 0.13782 0.14410 0.15365 0.15657 0.16793 0.16908 0.17234 0.17884 0.18504 0.19499 0.19687 0.19850 0.20354 0.20946 0.21265 0.21993 0.22914 0.23210 0.23519 0.24151 0.25463 0.26706 0.27769 0.28228 0.28909 0.29413 0.30317 0.30567 0.31467 0.32099 0.33236 0.34493 0.34567 0.34938 0.35510 0.36240 0.36901 0.37995 0.38110 0.38561 0.39861 0.41653 0.42126 0.42622 0.43252 0.43687 0.44034 0.45327 0.45744 0.47193 0.47541 0.48045 0.49088 0.50028 0.52852 0.53964 0.55911 0.56963 0.57998 0.61019 0.61278 0.62806 0.65593 0.66433 0.67272 0.68128 0.69948 0.74314 0.76881 0.81604 0.83298 0.83860 0.85840 0.87379 0.89489 0.92046 0.92916 0.93235 0.94691 0.95371 0.96580 0.98262 0.99621 1.00001 1.00752 1.02795 1.05008 1.06034 1.07276 1.09462 1.10944 1.12889 1.13523 1.14013 1.16147 1.16848 1.19475 1.20460 1.21039 1.23538 1.26909 1.32858 1.36601 1.39811 1.44600 1.46827 1.50163 1.54277 1.58921 22.31612 22.47895 22.54699 22.55253 22.58041 22.60053 22.61751 22.64628 22.66748 22.67111 22.68176 22.72734 31.49225 31.52939 31.54419 31.55665 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -14.01585 -14.00842 -13.99306 -13.97151 -9.94606 -9.94014 -9.93314 -9.93009 -9.92068 -9.91980 -9.91350 -9.91074 -9.89469 -9.89356 -9.89295 -9.89293 -0.87147 -0.84706 -0.83500 -0.82125 -0.72781 -0.70328 -0.68161 -0.66692 -0.65566 -0.59598 -0.56378 -0.56097 -0.54747 -0.53732 -0.49447 -0.48959 -0.47275 -0.44919 -0.44171 -0.42931 -0.42687 -0.40429 -0.40070 -0.39025 -0.38299 -0.38063 -0.37282 -0.36432 -0.35403 -0.35092 -0.34043 -0.33075 -0.31507 -0.31044 -0.30436 -0.28407 -0.27757 -0.27531 -0.27335 -0.26104 -0.19939 -0.18213 -0.16992 -0.16375 -0.02576 -0.01945 0.04000 0.07299 0.07807 0.08723 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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 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 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 1 N 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.15940 0.83088 0.82975 0.76152 0.90070 1.20693 0.90141 0.05997 0.39155 0.03219 1.15912 0.83117 0.81558 0.74809 0.94529 1.15299 1.01356 0.10805 0.42359 0.21318 1.15913 0.83128 0.81813 0.77932 0.99899 1.02566 1.10063 0.24137 0.31700 0.42050 1.15979 0.83035 0.89108 0.73761 1.10808 0.89163 0.91697 0.21609 0.12256 0.14605 1.17436 0.81421 0.73235 0.62585 0.85743 0.91234 0.85204 0.08931 0.18320 0.12923 1.17434 0.81420 0.73154 0.62957 0.90043 0.90249 0.82292 0.10453 0.18031 0.09561 1.17429 0.81423 0.72395 0.62353 0.87508 0.90229 0.88183 0.09130 0.17605 0.12656 1.17429 0.81423 0.72392 0.62476 0.86186 0.90564 0.89258 0.06495 0.18173 0.15223 1.17430 0.81429 0.72418 0.61367 0.88627 0.91271 0.85456 0.16175 0.19732 0.05984 1.17433 0.81414 0.72999 0.64749 0.81393 0.89732 0.91969 0.04424 0.18499 0.14752 1.17431 0.81421 0.73229 0.63083 0.79081 0.90916 0.93615 0.04287 0.16728 0.17886 1.17437 0.81413 0.76741 0.27420 0.85174 0.85791 0.87308 -0.07920 0.05129 0.06246 1.17434 0.81403 0.75639 0.36101 0.94093 0.82429 0.81949 -0.07167 0.10951 0.05855 1.17431 0.81414 0.74642 0.51870 0.93234 0.84799 0.86250 0.08056 0.17648 0.12978 1.17435 0.81417 0.75684 0.49466 0.92882 0.84540 0.83157 0.16476 0.20231 0.22550 1.17440 0.81419 0.76122 0.50787 0.87139 0.84912 0.86739 0.14216 0.19045 0.18669 0.51764 0.27072 0.51063 0.32129 0.51000 0.31680 0.51907 0.27503 0.51199 0.28192 0.51373 0.29293 0.51370 0.29239 0.51204 0.28079 0.51299 0.29749 0.51545 0.26818 0.51568 0.28607 0.51034 0.29506 0.51628 0.26600 0.51092 0.25855 0.49553 0.21255 0.51561 0.25192 0.51649 0.26091 0.51755 0.25208 0.49626 0.20388 0.49530 0.20945 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 N N N N 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 H -0.074306 -0.410619 -0.692016 -0.020209 -0.370313 -0.355954 -0.389112 -0.396194 -0.398896 -0.373651 -0.376772 0.352616 0.213138 -0.283203 -0.438380 -0.364885 0.211637 0.168082 0.173197 0.205902 0.206090 0.193340 0.193909 0.207168 0.189513 0.216362 0.198246 0.194596 0.217720 0.230533 0.291917 0.232467 0.222596 0.230372 0.299860 0.295249 0.00000 -1.81842283e+00 -1.10182855e+00 1.05882862e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.6220 -2.8006 2.6913 6.0373 -113.1933 -92.8924 -97.2318 -10.0344 12.7590 -5.5678 -12.0875 8.2134 3.8741 -10.0344 12.7590 -5.5678 -102.0326 -2.5570 22.1537 32.3789 -54.7191 80.1387 -8.1964 6.6909 12.0834 -13.7037 -8168.5675 -436.4525 -810.8647 -113.1756 803.5143 160.2981 86.1998 410.7571 104.6674 -1288.4788 -1488.4455 -196.5853 -5.0570 163.2314 72.2034 0 -687.3392773 5.736E-9 3.936E-5 -8.9867692,6.1064982,2.880271,-7.4602998,9.4859756,-4.1395589 C01 [X(C12H20N4)] -1.8184228 -1.1018285 1.0588286 @ 0.000000855 -0.000093069 0.000023171 -0.000159703 -0.000058480 0.000016464 0.000017767 -0.000064675 -0.000006750 0.000030194 0.000025163 -0.000066819 0.000076576 0.000037940 -0.000066087 0.000036189 0.000071306 0.000056181 -0.000011105 0.000019597 0.000048618 0.000012286 0.000017301 -0.000044186 -0.000043727 -0.000004255 -0.000005458 -0.000063247 0.000069939 -0.000012367 0.000018890 -0.000019692 -0.000020033 -0.000038974 0.000109003 -0.000094614 0.000137773 -0.000026805 -0.000001589 0.000016426 -0.000040225 0.000027401 -0.000068486 -0.000056598 0.000062832 -0.000032580 0.000034022 0.000054900 -0.000011516 -0.000017098 0.000011073 -0.000018089 -0.000028638 0.000002609 -0.000017620 -0.000018225 -0.000014397 0.000003679 -0.000002200 -0.000003793 0.000005206 -0.000008215 -0.000002362 0.000009924 -0.000018420 -0.000008702 0.000003129 0.000002013 0.000012042 -0.000003027 0.000000889 0.000019003 0.000015917 0.000006146 -0.000002152 0.000012622 0.000006645 0.000008403 0.000002164 -0.000007346 0.000004724 0.000010834 -0.000011312 -0.000008557 0.000005867 0.000013771 -0.000011277 -0.000002674 0.000012010 0.000004578 0.000077565 -0.000012803 0.000053143 0.000011697 0.000008763 -0.000005746 -0.000002797 0.000005659 -0.000004923 0.000006901 0.000003309 -0.000000556 -0.000042392 0.000015875 -0.000002611 0.000003478 0.000028706 -0.000022162 200.15519999999992 AuxInfo=1/0/N:9,7,8,14,16,11,5,6,10,15,13,12,3,4,2,1/E:(2,3)(7,8)/CRV:4.3,5.3,10.3,11.3,12.3,14.2/rA:36NNNN2CCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s5;s6;s7s8;s1;s2s10;s2;s3s12;s12;s4s13;s4s14;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s2;s14;s15;s16;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000200867 EM64L-G09RevD.01 4-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C12H20N4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 200.15519999999992 0 1 AuxInfo=1/0/N:9,7,8,14,16,11,5,6,10,15,13,12,3,4,2,1/E:(2,3)(7,8)/CRV:4.3,5.3,10.3,11.3,12.3,14.2/rA:36NNNN2CCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s5;s6;s7s8;s1;s2s10;s2;s3s12;s12;s4s13;s4s14;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s2;s14;s15;s16;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18742.inp" -scrdir="/scratch/" chk=000200867-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 000200867 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 14 14 14 14 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 1 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 2 2 2 2 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 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| 0.000218 0.000069 0.081065 0.028736 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.374234e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1056.1844234589 200 464 200 60 60 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 0 200.15519999999992 AuxInfo=1/0/N:9,7,8,14,16,11,5,6,10,15,13,12,3,4,2,1/E:(2,3)(7,8)/CRV:4.3,5.3,10.3,11.3,12.3,14.2/rA:36NNNN2CCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s5;s6;s7s8;s1;s2s10;s2;s3s12;s12;s4s13;s4s14;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s2;s14;s15;s16;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.786741 0.000000 6.380483 2.778353 0.000000 7.733300 4.267683 3.756431 0.000000 1.486696 4.898187 7.251416 9.010528 0.000000 1.487361 4.458999 7.075665 8.100667 2.452314 0.000000 2.496831 6.207279 8.694036 10.139417 1.542323 2.929512 0.000000 2.498587 5.855988 8.543437 9.313345 2.931783 1.542021 2.532466 0.000000 2.949844 6.691676 9.279040 10.462686 2.542196 2.540623 1.546020 1.545575 0.000000 1.479814 2.468018 4.929577 6.639958 2.467368 2.472022 3.827158 3.831020 4.364893 0.000000 2.507071 1.469326 4.244451 5.235211 3.798166 3.166752 4.945853 4.463975 5.355116 1.543449 0.000000 5.003272 1.398450 2.454465 2.870650 6.211261 5.525778 7.438403 6.857712 7.846848 3.800657 2.511881 0.000000 6.218677 2.434082 1.416467 2.459752 7.306249 6.793112 8.631963 8.188123 9.108347 4.884692 3.806505 1.437396 0.000000 5.408408 2.490466 3.733379 2.450717 6.760824 5.732161 7.788938 6.885123 8.052058 4.492581 2.983336 1.418775 2.441628 0.000000 7.441736 3.714487 2.486215 1.368355 8.600857 7.933732 9.865145 9.270202 10.290846 6.181176 4.957755 2.447424 1.412795 2.763530 0.000000 6.816835 3.755937 4.192652 1.364177 8.170257 7.092156 9.178169 8.200955 9.417429 5.895572 4.394317 2.445168 2.776202 1.413665 2.324359 0.000000 2.113540 4.842147 7.005311 8.943303 1.106211 3.399619 2.182533 3.929571 3.501690 2.643853 3.911189 6.157495 7.154158 6.808918 8.459113 8.190811 0.000000 2.163088 5.214221 7.355915 9.429972 1.123125 2.750827 2.183059 3.358861 2.829504 2.796859 4.290380 6.579225 7.565477 7.261673 8.912298 8.671375 1.796667 0.000000 2.156558 4.779227 7.169653 8.520202 2.741256 1.123376 3.350798 2.185279 2.826273 2.793795 3.710816 5.901157 7.043423 6.265424 8.236099 7.612324 3.740064 2.560472 0.000000 2.121855 4.056025 6.695541 7.303553 3.403996 1.104992 3.930511 2.179572 3.498458 2.658811 2.792684 4.916347 6.232101 4.936184 7.259955 6.238375 4.220499 3.750733 1.793116 0.000000 2.763054 6.272123 8.826881 9.981603 2.166824 3.344506 1.107158 2.817372 2.181580 4.091746 4.953549 7.404037 8.647231 7.622946 9.806695 8.968626 2.475961 3.091122 4.039647 4.163622 0.000000 3.447160 7.041275 9.387836 11.071385 2.176579 3.926681 1.107075 3.501850 2.197157 4.633748 5.870794 8.323155 9.446716 8.766454 10.721106 10.161721 2.520052 2.481982 4.159430 4.972815 1.788129 0.000000 3.447827 6.501144 9.144698 9.741929 3.927210 2.175213 3.501357 1.107034 2.196097 4.637211 5.162309 7.414085 8.738687 7.349624 9.763417 8.603808 4.971315 4.165607 2.485461 2.511807 3.841039 4.357675 0.000000 2.768645 5.911078 8.674697 9.102292 3.350830 2.168092 2.820837 1.106972 2.182367 4.099151 4.451989 6.794679 8.185745 6.652571 9.181594 7.917744 4.164462 4.049831 3.093976 2.478661 2.654237 3.843425 1.787602 0.000000 3.383581 6.993126 9.442891 10.881915 2.832005 2.830602 2.181887 2.181200 1.110009 4.623226 5.768469 8.203053 9.388510 8.523997 10.619296 9.901403 3.843001 2.661675 2.658069 3.836627 3.094426 2.500466 2.497285 3.094476 0.000000 3.944412 7.677148 10.311159 11.323639 3.506068 3.505000 2.194065 2.194079 1.106276 5.397971 6.294896 8.784102 10.083817 8.887226 11.227190 10.222150 4.347984 3.844125 3.842855 4.345328 2.504928 2.560247 2.561264 2.504821 1.781139 0.000000 2.102729 2.702297 4.799088 6.895246 2.525404 3.392175 3.977753 4.596221 4.849947 1.109038 2.166143 4.061101 4.962591 4.928236 6.303172 6.284429 2.227243 2.867547 3.678942 3.719425 4.190172 4.603338 5.504166 4.811139 5.113792 5.854262 0.000000 2.171673 2.682215 4.795218 6.820565 2.943232 2.674339 4.347397 4.164628 4.678402 1.119904 2.181490 3.999025 4.916274 4.828212 6.249664 6.184860 3.269593 2.839936 2.538480 2.847512 4.833548 5.068573 4.794308 4.665044 4.681513 5.768364 1.790893 0.000000 2.784657 2.099679 4.755788 5.209254 4.232358 2.892920 5.208939 4.157437 5.300312 2.185925 1.105945 2.762886 4.126404 2.852745 5.125408 4.221728 4.590539 4.671213 3.436892 2.170830 5.247343 6.216942 4.657214 4.152744 5.694350 6.198715 3.088705 2.539378 0.000000 2.715232 2.154392 4.780450 5.348037 3.929777 3.552588 4.881501 4.574199 5.430012 2.171627 1.111570 2.891744 4.213254 3.067977 5.226268 4.412124 3.895430 4.661806 4.329344 3.226354 4.643122 5.818141 5.370806 4.306714 6.029478 6.257359 2.506452 3.095510 1.784861 0.000000 4.034657 1.025769 2.415361 4.756011 4.887613 4.921618 6.301794 6.329506 6.964496 2.606262 2.132784 2.050393 2.580793 3.329031 3.961421 4.468484 4.648326 5.122500 5.150629 4.717503 6.413676 7.014712 7.055617 6.445669 7.209436 7.978699 2.434704 2.761545 2.979786 2.697058 0.000000 4.863119 2.777626 4.638907 3.421355 6.277373 5.070497 7.144756 6.075665 7.313444 4.215420 2.688532 2.192513 3.448853 1.093883 3.856013 2.173410 6.422835 6.868773 5.729743 4.219075 6.914383 8.171352 6.514969 5.747817 7.862388 8.077853 4.787648 4.679268 2.337941 2.601138 3.720959 0.000000 8.382471 4.605454 2.737009 2.097453 9.476147 8.908954 10.792831 10.282145 11.259813 7.061211 5.934045 3.448134 2.176694 3.862084 1.098859 3.305588 9.283381 9.729747 9.148418 8.268879 10.763900 11.607881 10.779089 10.229829 11.545983 12.219608 7.099297 7.058561 6.150984 6.230180 4.687156 4.954072 0.000000 7.361739 4.662348 5.288184 2.091142 8.761130 7.521756 9.638575 8.489540 9.786009 6.604189 5.069816 3.442074 3.871802 2.181232 3.303513 1.096022 8.837334 9.326889 8.115284 6.597626 9.354872 10.661820 8.821969 8.107757 10.331964 10.511301 7.066452 6.951774 4.754902 4.967298 5.442998 2.505613 4.179941 0.000000 7.368293 3.792961 1.020149 4.027469 8.182576 8.081739 9.643352 9.555334 10.263734 5.908810 5.257694 3.359142 2.086621 4.523061 2.662874 4.739453 7.883856 8.252460 8.142902 7.709021 9.779227 10.299319 10.155000 9.691492 10.405052 11.301643 5.707535 5.743024 5.767466 5.752096 3.372705 5.499758 2.483895 5.813272 0.000000 5.927774 2.630452 1.022937 4.484469 6.734862 6.552723 8.217092 8.063778 8.743466 4.455301 4.018644 2.725345 2.091879 4.084627 3.292584 4.751004 6.564428 6.707611 6.510874 6.244232 8.468792 8.877561 8.629744 8.316112 8.805303 9.807592 4.375039 4.124293 4.500249 4.744484 2.202656 4.860878 3.598521 5.832379 1.720817 0.000000 C12H20N4 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 0 200.15519999999992 AuxInfo=1/0/N:9,7,8,14,16,11,5,6,10,15,13,12,3,4,2,1/E:(2,3)(7,8)/CRV:4.3,5.3,10.3,11.3,12.3,14.2/rA:36NNNN2CCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s5;s6;s7s8;s1;s2s10;s2;s3s12;s12;s4s13;s4s14;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s2;s14;s15;s16;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4748290 0.1743044 0.1612120 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= 9316 NPrTT= 46756 LenC2= 8086 LenP2D= 26183. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 1.21D-03 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 193 194 194 194 194 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -687.069060465454 -687.143370694999 -0.074310229544 -687.313933141851 -0.170562446852 -687.312744225744 0.001188916107 -687.337856608255 -0.025112382511 -687.339320560700 -0.001463952445 -687.339379928160 -0.000059367460 -687.339392152293 -0.000012224133 -687.339295790456 0.000096361837 -687.339295428833 0.000000361624 -687.339296213467 -0.000000784634 -687.339296302261 -0.000000088794 -687.339296316426 -0.000000014165 -687.339296317150 -0.000000000724 -687.339296317344 -0.000000000195 -687.339296317365 -0.000000000020 -687.339296317 16 6.838384648885e+02 -3.710158554880e+03 1.282796370215e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206216608. IVT= 141358 IEndB= 141358 NGot= 939524096 MDV= 737367689 LenX= 737367689 LenY= 737327248 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= 20100 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= 939523532 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206085820. 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= 20100 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= 8.40D-15 1.00D-09 XBig12= 3.17D+02 1.08D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 8.40D-15 1.00D-09 XBig12= 1.47D+02 2.10D+00. 108 vectors produced by pass 2 Test12= 8.40D-15 1.00D-09 XBig12= 8.90D-01 1.00D-01. 108 vectors produced by pass 3 Test12= 8.40D-15 1.00D-09 XBig12= 5.78D-04 2.95D-03. 54 vectors produced by pass 4 Test12= 8.40D-15 1.00D-09 XBig12= 7.85D-08 3.48D-05. 3 vectors produced by pass 5 Test12= 8.40D-15 1.00D-09 XBig12= 6.02D-12 1.92D-07. 1 vectors produced by pass 6 Test12= 8.40D-15 1.00D-09 XBig12= 9.07D-16 2.02D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 490 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 159.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 213.401 -4.792 162.124 0.843 6.172 102.631 332.703 -21.658 314.926 -2.838 23.056 171.703 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2007.300S Sat Nov 4 16:47:18 2017 -14.01587 -14.00841 -13.99306 -13.97151 -9.94606 -9.94015 -9.93314 -9.93009 -9.92068 -9.91980 -9.91350 -9.91075 -9.89470 -9.89356 -9.89295 -9.89292 -0.87148 -0.84706 -0.83500 -0.82125 -0.72781 -0.70328 -0.68160 -0.66692 -0.65566 -0.59598 -0.56379 -0.56097 -0.54747 -0.53732 -0.49447 -0.48960 -0.47275 -0.44920 -0.44172 -0.42932 -0.42687 -0.40429 -0.40070 -0.39025 -0.38299 -0.38063 -0.37282 -0.36432 -0.35402 -0.35092 -0.34043 -0.33075 -0.31507 -0.31044 -0.30437 -0.28407 -0.27756 -0.27531 -0.27335 -0.26105 -0.19940 -0.18213 -0.16992 -0.16375 -0.02576 -0.01945 0.04000 0.07299 0.07807 0.08722 0.09657 0.09774 0.09916 0.10588 0.11318 0.11920 0.12631 0.12731 0.13462 0.13782 0.14408 0.15365 0.15657 0.16793 0.16908 0.17234 0.17884 0.18503 0.19499 0.19687 0.19849 0.20353 0.20946 0.21265 0.21993 0.22912 0.23210 0.23518 0.24150 0.25463 0.26704 0.27765 0.28226 0.28908 0.29412 0.30316 0.30567 0.31469 0.32096 0.33238 0.34492 0.34564 0.34937 0.35508 0.36241 0.36899 0.37997 0.38109 0.38562 0.39862 0.41650 0.42127 0.42622 0.43253 0.43686 0.44030 0.45325 0.45746 0.47193 0.47542 0.48045 0.49088 0.50031 0.52852 0.53964 0.55907 0.56963 0.57996 0.61017 0.61276 0.62805 0.65594 0.66424 0.67272 0.68127 0.69946 0.74313 0.76880 0.81600 0.83299 0.83860 0.85840 0.87378 0.89487 0.92045 0.92917 0.93235 0.94691 0.95371 0.96581 0.98262 0.99620 1.00002 1.00755 1.02795 1.05008 1.06034 1.07274 1.09461 1.10945 1.12887 1.13521 1.14012 1.16145 1.16846 1.19477 1.20460 1.21040 1.23538 1.26909 1.32857 1.36601 1.39810 1.44598 1.46824 1.50163 1.54275 1.58922 22.31611 22.47895 22.54699 22.55252 22.58041 22.60053 22.61750 22.64628 22.66749 22.67111 22.68175 22.72734 31.49225 31.52938 31.54419 31.55665 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 N N N N 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 H -0.074468 -0.410572 -0.692049 -0.020207 -0.370133 -0.356068 -0.388990 -0.395928 -0.399124 -0.373594 -0.376860 0.352589 0.213024 -0.283149 -0.438244 -0.364881 0.211627 0.168087 0.173190 0.205921 0.206040 0.193322 0.193895 0.207137 0.189555 0.216380 0.198237 0.194585 0.217727 0.230556 0.291922 0.232427 0.222560 0.230379 0.299863 0.295245 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 N N N N C C C C C C C C C C C C -0.074468 -0.118650 -0.096941 -0.020207 0.009581 0.023043 0.010372 0.005104 0.006811 0.019228 0.071423 0.352589 0.213024 -0.050722 -0.215684 -0.134502 0.00000 -1.85009063e+00 1.38778100e+00 5.41677822e-01 2.13401432e+02 -4.79231908e+00 1.62124095e+02 8.43246555e-01 6.17194199e+00 1.02631448e+02 -22.8608 0.0007 0.0007 0.0008 1.9502 8.3480 15.5844 29.8898 47.2945 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 -7.6127 28.7707 47.1229 76.1499 119.0212 133.5266 180.5860 185.5349 215.4882 236.7810 281.2025 291.1083 309.5158 318.9739 376.1563 398.8654 433.4197 447.7036 449.0311 509.1137 521.8883 570.6909 572.5172 581.8680 612.3479 650.0076 744.5623 754.5531 792.1010 802.7048 806.0421 816.0624 847.5350 854.0823 864.2978 878.2466 906.7290 927.1401 957.3705 996.7053 1040.0977 1043.8801 1051.4206 1054.9704 1073.9750 1089.1589 1109.3569 1116.6783 1125.8739 1151.4571 1160.3611 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