Gaussian 09 GINC-KIMIK2064 CBGUSER 000278356 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 236.13939999999985 0 1 AuxInfo=1/0/N:18,11,12,17,8,16,9,14,13,15,10,7,6,5,4,2,3,1/E:(2,3)/CRV:6.2,9.3,10.3,11.3,13.1,14.2,15.1,16.1/rA:34OO1OO1N2N1CCCC3CCC3CC3C2CCHHHHHHHHHHHHHHHH/rB:;;;;;s1;s7;s8;s1s2s9;s7;s7;s5s9;s13;s3s4s14;s6s14;s3;s17;s8;s8;s9;s11;s11;s11;s12;s12;s12;s14;s5;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-328.inp" -scrdir="/scratch/" chk=000278356.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 000278356 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 16 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 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 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 1 1 2 3 3 4 5 5 6 7 7 7 8 8 8 9 9 9 11 11 11 12 12 12 13 14 14 14 17 17 17 18 18 18 7 10 10 15 17 15 13 29 16 8 11 12 9 19 20 10 13 21 22 23 24 25 26 27 14 15 16 28 18 30 31 32 33 34 1.4938 1.366 1.2028 1.3573 1.4834 1.2049 1.2775 1.0154 1.1542 1.5515 1.5181 1.5173 1.5351 1.1068 1.105 1.5393 1.5148 1.1252 1.0954 1.0979 1.1002 1.099 1.1028 1.0944 1.5469 1.5323 1.4529 1.1328 1.5098 1.1086 1.1037 1.0981 1.098 1.0998 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 15 13 1 1 1 8 8 11 7 7 7 9 9 19 8 8 8 10 10 13 1 1 2 7 7 7 22 22 23 7 7 7 25 25 26 5 5 9 13 13 13 15 15 16 3 3 4 3 3 3 18 18 30 17 17 17 32 32 33 1 3 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 17 17 17 17 17 17 18 18 18 18 18 18 10 17 29 8 11 12 11 12 12 9 19 20 19 20 20 10 13 21 13 21 21 2 9 9 22 23 24 23 24 24 25 26 27 26 27 27 9 14 14 15 16 28 16 28 28 4 14 14 18 30 31 30 31 31 32 33 34 33 34 34 112.153 116.8617 121.5356 105.1425 104.3913 105.0766 113.6966 113.3678 113.8986 106.4457 110.7413 111.4169 112.1772 110.6836 105.4717 104.722 114.2023 109.5636 109.8337 107.9661 110.2581 120.7626 110.5528 128.6688 111.8698 111.8849 110.8944 108.2112 107.6004 106.1107 111.0699 111.2682 112.1861 106.3498 107.8964 107.8113 120.6123 124.2134 115.1729 109.8902 109.9661 109.3837 111.4385 107.3361 108.7637 125.0901 107.4053 127.4961 103.9306 104.6697 108.7302 114.0828 113.9721 110.6624 110.9526 111.9431 111.3867 107.878 107.5296 106.9309 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A61 A62 6 6 16 16 14 14 8 8 -1 -2 180.0096 estimate D2E/DX2|estimate D2E/DX2 181.0975 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 10 10 10 7 7 17 17 15 15 15 29 29 1 1 1 11 11 11 12 12 12 1 1 1 8 8 8 12 12 12 1 1 1 8 8 8 11 11 11 7 7 7 19 19 19 20 20 20 8 8 13 13 21 21 8 8 10 10 21 21 5 5 5 9 9 9 13 13 16 16 28 28 3 3 3 30 30 30 31 31 31 1 1 1 1 1 3 3 3 3 3 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 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 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 7 7 7 10 10 15 15 17 17 17 13 13 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 8 11 12 2 9 4 14 18 30 31 9 14 9 19 20 9 19 20 9 19 20 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 10 13 21 10 13 21 10 13 21 1 2 1 2 1 2 5 14 5 14 5 14 15 16 28 15 16 28 3 4 3 4 3 4 32 33 34 32 33 34 32 33 34 8.8306 128.7828 -111.0666 177.3063 -4.0178 -12.4889 166.5169 159.4336 -80.5982 37.6902 179.1805 -0.3711 -9.9538 -132.1373 110.8014 -123.5298 114.2867 -2.7746 104.2805 -17.903 -134.9643 178.6657 -59.7238 58.5341 -67.3094 54.3011 172.559 64.6229 -173.7666 -55.5087 -50.2205 68.053 -171.0683 -164.4942 -46.2207 74.6579 63.4145 -178.312 -57.4334 7.7333 -112.4464 123.3177 129.0039 8.8241 -115.4118 -113.4918 126.3285 2.0926 -2.5869 175.9559 120.4636 -60.9936 -119.2773 59.2654 44.9787 -135.4309 -72.2991 107.2912 168.8424 -11.5673 133.6616 -103.3146 16.0669 -45.9121 77.1117 -163.5068 -92.0732 86.9015 145.7735 -35.2518 26.7875 -154.2379 173.9967 -65.4282 54.2387 60.627 -178.798 -59.131 -67.8154 52.7597 172.4266 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 187 204 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9870 NPrTT= 50512 LenC2= 8903 LenP2D= 29114. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 1.96D-03 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 187 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00194 0.00305 0.00344 0.00491 0.00528 0.00627 0.00643 0.00714 0.01252 0.01723 0.02182 0.02468 0.02698 0.03410 0.03756 0.03922 0.04527 0.04595 0.05026 0.05324 0.05454 0.05530 0.05658 0.05682 0.05763 0.05790 0.05842 0.05912 0.06142 0.06251 0.06470 0.07171 0.07376 0.07972 0.09009 0.09126 0.10421 0.11117 0.13426 0.14529 0.15257 0.15474 0.15949 0.15986 0.16000 0.16001 0.16005 0.16016 0.16017 0.16086 0.16147 0.18380 0.19272 0.21540 0.22143 0.23609 0.24641 0.24902 0.25110 0.25524 0.26100 0.26936 0.27337 0.28180 0.28834 0.29115 0.30468 0.30568 0.30613 0.31057 0.31210 0.31476 0.32136 0.32666 0.32927 0.33111 0.33279 0.33429 0.33641 0.33712 0.33784 0.33890 0.33911 0.33941 0.34224 0.34332 0.35000 0.37664 0.42751 0.44588 0.48914 0.51331 0.70646 0.94627 1.03165 1.26034 RFO step: Lambda=-2.80467592D-07. 1 2 3 0.00172855 0.00000185 0.00000000 0.00000115 0.00000019 0.00000019 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 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 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 2.88130 2.61754 2.35144 2.60060 2.84935 2.35618 2.45577 1.96573 2.25327 2.95958 2.89841 2.90298 2.92734 2.08037 2.08467 2.94458 2.89147 2.08713 2.08851 2.08640 2.08492 2.08542 2.08440 2.08961 2.95388 2.93116 2.78390 2.08845 2.87779 2.08385 2.08701 2.08848 2.08560 2.08436 1.95677 2.02336 1.99825 1.82064 1.84967 1.85734 1.97618 1.97474 1.96962 1.86400 1.92481 1.92117 1.94439 1.91561 1.89397 1.82783 2.01572 1.95046 1.90373 1.86157 1.89707 2.14597 1.92369 2.21352 1.91599 1.93749 1.93186 1.89337 1.89130 1.89274 1.92509 1.92680 1.91483 1.91044 1.89235 1.89371 2.08891 2.16495 2.02931 1.92617 1.90965 1.89226 1.94435 1.88143 1.90902 2.20376 1.89537 2.18357 1.86085 1.85607 1.88164 1.97348 1.97232 1.91275 1.90859 1.94441 1.93344 1.88964 1.88769 1.89868 3.11730 3.17241 0.20122 2.29150 -1.89096 3.06316 -0.08236 -0.15064 2.95854 -3.12892 -1.01860 1.03160 3.12465 -0.01219 -0.23684 -2.35217 1.84176 -2.23961 1.92825 -0.16100 1.77435 -0.34097 -2.43023 -3.11067 -1.01745 1.08543 -1.12535 0.96787 3.07075 1.14646 -3.04351 -0.94063 -0.95094 1.16264 -3.03437 -2.94011 -0.82653 1.25964 1.07053 -3.09907 -1.01290 0.19285 -1.90120 2.20156 2.29570 0.20165 -1.97878 -1.88935 2.29979 0.11935 -0.07382 3.06366 2.09350 -1.05222 -2.14372 0.99375 0.70788 -2.43811 -1.34417 1.79303 2.91567 -0.23032 2.20400 -1.93375 0.14705 -0.93298 1.21245 -2.98993 -1.48650 1.62314 2.67165 -0.50190 0.57709 -2.59645 3.12867 -1.06638 1.04976 1.09518 -3.09987 -0.98372 -1.09046 0.99767 3.11381 -0.00002 0.00001 -0.00003 0.00009 0.00000 -0.00015 0.00005 -0.00001 -0.00020 -0.00003 0.00003 0.00004 -0.00004 -0.00002 -0.00002 -0.00006 -0.00006 0.00005 -0.00002 -0.00004 -0.00003 -0.00002 -0.00002 -0.00002 0.00004 -0.00005 -0.00009 0.00003 0.00001 0.00003 0.00000 0.00000 -0.00004 -0.00003 0.00000 -0.00007 0.00002 0.00001 0.00001 -0.00002 0.00000 -0.00002 0.00002 -0.00002 -0.00001 0.00001 -0.00001 0.00002 0.00001 0.00004 -0.00003 0.00001 -0.00003 -0.00001 0.00003 -0.00002 -0.00003 0.00005 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00003 0.00003 -0.00001 -0.00006 0.00001 0.00000 0.00001 0.00003 0.00000 -0.00004 0.00003 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00003 -0.00005 0.00001 0.00002 0.00004 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00003 0.00001 -0.00002 0.00001 0.00000 -0.00003 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00003 0.00001 -0.00003 0.00000 -0.00002 -0.00001 0.00002 0.00000 0.00001 0.00001 -0.00003 -0.00002 -0.00002 -0.00002 0.00000 -0.00002 -0.00001 -0.00003 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00004 -0.00003 -0.00006 0.00000 -0.00003 0.00003 -0.00001 -0.00007 -0.00002 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00003 -0.00001 0.00004 -0.00001 -0.00002 -0.00002 -0.00002 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0.00070 0.00120 0.00087 -0.00026 0.00024 -0.00008 0.00020 0.00070 0.00037 -0.00003 -0.00027 -0.00052 -0.00075 -0.00048 -0.00071 -0.00097 -0.00076 -0.00068 -0.00047 -0.00056 -0.00034 -0.00012 -0.00041 -0.00023 -0.00034 -0.00064 -0.00046 0.00061 0.00094 0.00093 0.00126 0.00056 0.00088 -0.00004 -0.00011 -0.00008 -0.00011 -0.00017 -0.00014 0.00010 0.00004 0.00007 2.88122 2.61759 2.35142 2.60086 2.84937 2.35604 2.45586 1.96573 2.25314 2.95945 2.89850 2.90315 2.92726 2.08031 2.08461 2.94442 2.89131 2.08729 2.08846 2.08628 2.08483 2.08536 2.08434 2.08953 2.95411 2.93098 2.78362 2.08856 2.87788 2.08392 2.08698 2.08849 2.08548 2.08426 1.95668 2.02311 1.99840 1.82064 1.84994 1.85720 1.97622 1.97447 1.96974 1.86380 1.92432 1.92149 1.94400 1.91603 1.89432 1.82794 2.01540 1.95082 1.90342 1.86152 1.89727 2.14583 1.92357 2.21378 1.91589 1.93742 1.93192 1.89335 1.89134 1.89282 1.92508 1.92673 1.91490 1.91031 1.89231 1.89388 2.08881 2.16497 2.02940 1.92603 1.90953 1.89218 1.94426 1.88163 1.90927 2.20361 1.89549 2.18360 1.86098 1.85601 1.88171 1.97359 1.97228 1.91256 1.90852 1.94431 1.93352 1.88968 1.88771 1.89872 3.11669 3.16927 0.20234 2.29279 -1.88946 3.06269 -0.08306 -0.15083 2.95868 -3.13139 -1.02091 1.02908 3.12458 -0.01249 -0.23791 -2.35236 1.84125 -2.24101 1.92773 -0.16185 1.77299 -0.34146 -2.43104 -3.11078 -1.01769 1.08529 -1.12528 0.96781 3.07079 1.14629 -3.04381 -0.94083 -0.95052 1.16286 -3.03394 -2.93946 -0.82609 1.26030 1.07126 -3.09855 -1.01216 0.19355 -1.90000 2.20243 2.29544 0.20189 -1.97887 -1.88915 2.30048 0.11973 -0.07385 3.06339 2.09298 -1.05297 -2.14420 0.99304 0.70691 -2.43886 -1.34485 1.79256 2.91511 -0.23066 2.20388 -1.93417 0.14682 -0.93332 1.21181 -2.99039 -1.48589 1.62408 2.67258 -0.50064 0.57765 -2.59556 3.12863 -1.06649 1.04968 1.09508 -3.10004 -0.98387 -1.09036 0.99771 3.11388 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000203 0.000030 0.007039 0.001729 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.636498e-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 1 1 2 3 3 4 5 5 6 7 7 7 8 8 8 9 9 9 11 11 11 12 12 12 13 14 14 14 17 17 17 18 18 18 7 10 10 15 17 15 13 29 16 8 11 12 9 19 20 10 13 21 22 23 24 25 26 27 14 15 16 28 18 30 31 32 33 34 1.5247 1.3851 1.2443 1.3762 1.5078 1.2468 1.2995 1.0402 1.1924 1.5661 1.5338 1.5362 1.5491 1.1009 1.1032 1.5582 1.5301 1.1045 1.1052 1.1041 1.1033 1.1036 1.103 1.1058 1.5631 1.5511 1.4732 1.1052 1.5229 1.1027 1.1044 1.1052 1.1037 1.103 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 7 15 13 1 1 1 8 8 11 7 7 7 9 9 19 8 8 8 10 10 13 1 1 2 7 7 7 22 22 23 7 7 7 25 25 26 5 5 9 13 13 13 15 15 16 3 3 4 3 3 3 18 18 30 17 17 17 32 32 33 1 3 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 17 17 17 17 17 17 18 18 18 18 18 18 10 17 29 8 11 12 11 12 12 9 19 20 19 20 20 10 13 21 13 21 21 2 9 9 22 23 24 23 24 24 25 26 27 26 27 27 9 14 14 15 16 28 16 28 28 4 14 14 18 30 31 30 31 31 32 33 34 33 34 34 112.1146 115.9301 114.4914 104.3151 105.978 106.4179 113.2269 113.1442 112.8509 106.7991 110.2836 110.0748 111.4055 109.7565 108.5166 104.7272 115.4924 111.7528 109.0758 106.6603 108.6943 122.9549 110.2192 126.8255 109.7782 111.0098 110.6875 108.4823 108.3634 108.4459 110.2998 110.3977 109.7117 109.4601 108.4236 108.5015 119.686 124.0428 116.2707 110.3617 109.4151 108.4183 111.4032 107.7979 109.379 126.2662 108.5965 125.1091 106.6186 106.3449 107.8098 113.0722 113.0057 109.5925 109.3544 111.4067 110.7779 108.2685 108.1564 108.7865 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A61 6 16 14 8 -1 178.608 -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 10 10 10 7 7 17 17 15 15 15 29 29 1 1 1 11 11 11 12 12 12 1 1 1 8 8 8 12 12 12 1 1 1 8 8 8 11 11 11 7 7 7 19 19 19 20 20 20 8 8 13 13 21 21 8 8 10 10 21 21 5 5 5 9 9 9 13 13 16 16 28 28 3 3 3 30 30 30 31 31 1 1 1 1 1 3 3 3 3 3 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 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 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 17 17 17 17 7 7 7 10 10 15 15 17 17 17 13 13 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 18 18 18 18 18 18 18 18 8 11 12 2 9 4 14 18 30 31 9 14 9 19 20 9 19 20 9 19 20 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 10 13 21 10 13 21 10 13 21 1 2 1 2 1 2 5 14 5 14 5 14 15 16 28 15 16 28 3 4 3 4 3 4 32 33 34 32 33 34 32 33 11.5288 131.2931 -108.3438 175.5062 -4.719 -8.6308 169.5119 -179.2742 -58.3615 59.1066 179.0293 -0.6982 -13.5702 -134.7697 105.525 -128.32 110.4805 -9.2249 101.663 -19.5364 -139.2418 -178.2282 -58.2956 62.1906 -64.4777 55.4549 175.9411 65.6871 -174.3803 -53.8941 -54.4851 66.6145 -173.8568 -168.4562 -47.3566 72.1721 61.3371 -177.5634 -58.0347 11.0497 -108.9305 126.14 131.5337 11.5536 -113.376 -108.2518 131.768 6.8385 -4.2294 175.5346 119.9485 -60.2875 -122.8263 56.9377 40.5585 -139.6933 -77.015 102.7332 167.0557 -13.1962 126.2799 -110.796 8.4255 -53.4561 69.4681 -171.3104 -85.1701 92.9993 153.0741 -28.7565 33.0651 -148.7655 179.2594 -61.0992 60.1468 62.7493 -177.6093 -56.3633 -62.479 57.1624 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 236.13939999999985 AuxInfo=1/0/N:18,11,12,17,8,16,9,14,13,15,10,7,6,5,4,2,3,1/E:(2,3)/CRV:6.2,9.3,10.3,11.3,13.1,14.2,15.1,16.1/rA:34OO1OO1N2N1CCCC3CCC3CC3C2CCHHHHHHHHHHHHHHHH/rB:;;;;;s1;s7;s8;s1s2s9;s7;s7;s5s9;s13;s3s4s14;s6s14;s3;s17;s8;s8;s9;s11;s11;s11;s12;s12;s12;s14;s5;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.234617 0.000000 5.176164 3.279536 0.000000 4.893856 3.392872 2.274658 0.000000 3.712844 3.703328 3.940297 4.489907 0.000000 6.373008 5.893912 4.601303 3.670902 4.266373 0.000000 1.493752 3.509047 5.981740 5.477183 3.630830 6.085689 0.000000 2.418551 3.613253 5.296848 4.537001 2.966725 4.582357 1.551540 0.000000 2.389942 2.475864 3.781608 3.148921 2.428449 3.988066 2.472338 1.535115 0.000000 1.366007 1.202812 3.838921 3.598684 3.092005 5.398828 2.374051 2.434554 1.539303 0.000000 2.379731 4.450280 7.160002 6.325258 5.119888 7.034017 1.518093 2.570041 3.619616 3.433251 0.000000 2.390096 4.304528 6.602863 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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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 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 1.13241 0.85921 0.95543 0.89382 1.01508 1.17140 1.23781 0.14652 0.35733 0.43819 1.13242 0.85922 0.97260 0.82911 1.19229 1.18372 1.04194 0.31641 0.30621 0.35918 1.13236 0.85927 0.95067 0.88992 1.19467 1.04896 1.19275 0.38803 0.20332 0.38618 1.13246 0.85918 0.97457 0.83935 1.10423 1.21665 1.08882 0.38309 0.39949 0.19175 1.15968 0.83045 0.88199 0.76130 1.14166 0.86611 0.94867 0.34261 0.30732 0.02858 1.16038 0.82962 0.95119 0.72867 0.82350 1.09049 0.82451 0.20271 0.14530 0.19800 1.17453 0.81389 0.75808 0.43798 0.82982 0.75303 0.91295 -0.04111 0.00175 -0.01433 1.17424 0.81411 0.72092 0.69629 0.83126 0.89584 0.95586 0.05187 0.15574 0.26195 1.17421 0.81401 0.72277 0.64701 0.90953 0.87321 0.89228 0.07945 0.10554 0.11505 1.17454 0.81383 0.80470 0.22881 0.82146 0.90411 0.75563 0.04724 0.11833 0.15562 1.17420 0.81426 0.72771 0.69061 0.91221 0.93669 0.88587 0.19845 0.23874 0.15795 1.17419 0.81425 0.72559 0.69647 0.92335 0.92661 0.88909 0.21024 0.22444 0.15876 1.17456 0.81384 0.77565 0.36579 0.85541 0.74275 0.90894 0.06952 0.19006 -0.05188 1.17422 0.81393 0.72421 0.69275 0.90447 0.84536 0.93283 0.06739 0.06841 0.16865 1.17449 0.81390 0.80140 0.20891 0.78770 0.81913 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AuxInfo=1/0/N:18,11,12,17,8,16,9,14,13,15,10,7,6,5,4,2,3,1/E:(2,3)/CRV:6.2,9.3,10.3,11.3,13.1,14.2,15.1,16.1/rA:34OO1OO1N2N1CCCC3CCC3CC3C2CCHHHHHHHHHHHHHHHH/rB:;;;;;s1;s7;s8;s1s2s9;s7;s7;s5s9;s13;s3s4s14;s6s14;s3;s17;s8;s8;s9;s11;s11;s11;s12;s12;s12;s14;s5;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.311306 0.000000 5.119019 3.155017 0.000000 4.984987 3.238449 2.340613 0.000000 3.748478 3.776522 3.864952 4.570668 0.000000 6.342672 5.732644 4.748102 3.667115 4.391468 0.000000 1.524718 3.602048 5.971194 5.686701 3.617431 6.128318 0.000000 2.440988 3.672934 5.378657 4.801434 2.983110 4.628032 1.566144 0.000000 2.416301 2.510111 3.867650 3.340283 2.449390 3.930704 2.500965 1.549083 0.000000 1.385140 1.244328 3.807253 3.633827 3.145518 5.311409 2.415265 2.460675 1.558206 0.000000 2.442271 4.606604 7.257353 6.656654 5.122202 7.093394 1.533771 2.588420 3.692644 3.522933 0.000000 2.451263 4.398833 6.460045 6.658572 3.488604 6.869407 1.536193 2.589201 3.448707 3.340729 2.557793 0.000000 3.477582 3.085188 3.153940 3.354421 1.299536 3.493547 3.546273 2.604061 1.530100 2.515477 4.946809 3.954000 0.000000 4.749936 3.681706 2.379336 2.486986 2.531103 2.665077 4.992319 3.905572 2.627126 3.535930 6.297668 5.513491 1.563125 0.000000 4.782360 3.057720 1.376180 1.246834 3.624645 3.556053 5.437340 4.576861 3.057757 3.407348 6.628086 6.155246 2.556659 1.551101 0.000000 5.537243 4.739091 3.627839 2.888118 3.447106 1.192377 5.504523 4.126710 3.151036 4.412347 6.630266 6.174914 2.478816 1.473176 2.498784 0.000000 5.536948 3.276916 1.507812 2.800666 5.136916 5.967494 6.661438 6.291733 4.774859 4.294897 7.804583 7.245629 4.409241 3.784457 2.445829 4.919550 0.000000 6.315168 4.181055 2.430230 4.280664 5.711385 7.156428 7.487314 7.293813 5.845344 5.223335 8.704426 7.819377 5.286729 4.780696 3.708172 6.053237 1.522860 0.000000 3.286688 4.471494 5.728602 5.366565 2.665479 4.519140 2.204579 1.100886 2.203726 3.298231 3.253837 2.612064 2.644477 3.972113 4.964739 4.092858 6.821255 7.733754 0.000000 3.076751 4.260029 6.004430 5.002159 3.968987 4.618809 2.203596 1.103162 2.184471 3.114910 2.584185 3.432424 3.399243 4.448829 5.026322 4.359278 6.849664 7.987772 1.788934 0.000000 3.136782 2.798159 3.868733 2.675494 3.325739 3.412139 3.305670 2.210798 1.104461 2.152822 4.207036 4.452468 2.155075 2.615220 2.774583 2.784826 4.678933 5.950589 2.916781 2.334576 0.000000 3.419745 5.556458 7.997713 7.338689 5.483302 7.255007 2.172806 2.870664 4.252135 4.399191 1.105190 2.853913 5.403317 6.766252 7.286028 6.929832 8.672228 9.593193 3.238336 2.695553 4.745822 0.000000 2.672502 4.492813 7.196854 6.280842 5.562526 6.919043 2.187624 2.817774 3.694836 3.516443 1.104075 3.514529 5.129394 6.302380 6.456875 6.526339 7.634975 8.665543 3.688964 2.476263 3.925575 1.792783 0.000000 2.700564 4.937067 7.788064 7.363918 5.750534 8.094882 2.182961 3.543695 4.496694 3.998508 1.103294 2.774553 5.687780 7.077783 7.307814 7.553081 8.205294 8.982192 4.170317 3.666389 5.076158 1.790809 1.790834 0.000000 2.640847 4.646070 6.950658 7.285121 4.299561 7.861417 2.180371 3.534145 4.244992 3.758113 2.826506 1.103556 4.785268 6.319828 6.796043 7.105161 7.566489 8.010554 3.697203 4.312199 5.230987 3.258054 3.806601 2.593430 0.000000 2.745452 4.182141 5.779985 6.278647 2.591810 6.439039 2.181212 2.749156 3.236377 3.236046 3.509689 1.103018 3.312804 4.854383 5.597947 5.647520 6.676429 7.147212 2.569427 3.778627 4.327169 3.834167 4.348799 3.802948 1.801537 0.000000 3.424360 5.410124 7.322081 7.415106 4.013280 7.132944 2.174514 2.934931 4.102629 4.283387 2.792377 1.105773 4.558860 6.104997 6.919921 6.579498 8.208601 8.813861 2.650517 3.602040 5.044626 2.641359 3.826480 3.076477 1.792172 1.792615 0.000000 5.484905 4.372486 2.434461 3.282428 2.644560 3.204494 5.721516 4.722831 3.540064 4.322900 7.119370 5.997728 2.180906 1.105160 2.162227 2.114730 3.938851 4.640398 4.616677 5.373769 3.689108 7.562495 7.231944 7.848503 6.773153 5.182767 6.566801 0.000000 4.723022 4.482087 3.858764 4.912253 1.040219 4.524409 4.642589 3.985217 3.372270 4.042058 6.150133 4.373586 1.972725 2.629070 3.815413 3.572340 5.226180 5.626935 3.560670 4.928698 4.120946 6.477651 6.602099 6.755879 5.129062 3.380650 4.831763 2.296961 0.000000 4.768831 2.460272 2.103649 2.773718 5.110875 6.165328 6.015393 5.808120 4.354505 3.606770 7.038268 6.709014 4.329136 4.017502 2.670856 5.133694 1.102727 2.202570 6.476971 6.321053 4.263561 7.968728 6.813314 7.374217 6.952289 6.278422 7.713139 4.405467 5.407471 0.000000 6.329258 4.055265 2.124108 2.703442 5.913406 5.967889 7.412970 6.903887 5.362404 5.036711 8.482962 8.121952 5.049426 4.164152 2.700117 5.050473 1.104396 2.203043 7.454018 7.333910 5.053552 9.329920 8.201469 8.946481 8.499488 7.588775 9.051736 4.353695 5.979681 1.803456 0.000000 6.869768 4.701834 3.401725 4.930208 6.703544 8.069781 8.156564 8.072969 6.637687 5.852863 9.272511 8.541887 6.241247 5.770594 4.568913 6.997183 2.157793 1.105178 8.601203 8.720509 6.688464 10.221106 9.172084 9.470001 8.636385 7.945805 9.577079 5.706896 6.680687 2.556577 2.554791 0.000000 7.148532 5.063579 2.695063 4.680764 6.004224 7.202827 8.209259 7.882689 6.420213 6.005567 9.499854 8.469586 5.644265 4.929054 4.001115 6.135413 2.182663 1.103651 8.208988 8.591346 6.507944 10.330793 9.492535 9.837784 8.732090 7.704890 9.410658 4.572196 5.735859 3.118884 2.552103 1.790017 0.000000 5.816210 3.905206 2.677396 4.713733 5.223889 7.363969 6.977653 6.945690 5.606974 4.870920 8.238416 7.134292 5.013978 4.806014 3.977308 6.201962 2.174269 1.102996 7.337408 7.745061 5.913147 9.123453 8.323009 8.437272 7.244226 6.428303 8.139688 4.624213 5.146220 2.537473 3.113741 1.788220 1.794076 0.000000 0.5884192 0.2919816 0.2345394 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= 209 209 209 209 209 MxSgAt= 34 MxSgA2= 34. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9870 NPrTT= 50512 LenC2= 8904 LenP2D= 29013. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 2.03D-03 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 208 208 208 208 208 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -875.687255960650 -875.817633619127 -0.130377658477 -875.934483403418 -0.116849784291 -875.210354190680 0.724129212737 -876.074638532378 -0.864284341697 -876.128548492311 -0.053909959933 -876.130982325829 -0.002433833519 -876.131160027058 -0.000177701229 -876.131197623302 -0.000037596244 -876.131201716485 -0.000004093183 -876.131197075232 0.000004641253 -876.131197079636 -0.000000004403 -876.131197296264 -0.000000216629 -876.131197445435 -0.000000149171 -876.131197461317 -0.000000015882 -876.131197462150 -0.000000000833 -876.131197462357 -0.000000000207 -876.131197462380 -0.000000000023 -876.131197462403 -0.000000000023 -876.131197462 19 8.729941397008e+02 -4.801078174316e+03 1.674836595976e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882017. IVT= 155994 IEndB= 155994 NGot= 402653184 MDV= 147602860 LenX= 147602860 LenY= 147557475 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.73100787e-01 -4.38355241e-01 8.41360216e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 8 8 8 8 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 -0.008969531 -0.004839800 -0.002394590 0.055928502 -0.041222162 -0.007867188 0.000233502 -0.007061918 0.012526549 -0.001121648 0.022287237 -0.064386500 -0.028572383 -0.009410553 0.001241635 0.000839284 0.086585498 -0.009468124 -0.005502245 0.000595445 -0.001872757 -0.006749392 0.013716447 0.003388464 0.002127140 0.014542154 -0.010709587 -0.030058586 0.030227117 0.004047657 -0.007838197 -0.001856229 -0.006815336 -0.002619525 -0.005961775 0.012004284 0.013986420 0.003616551 -0.005863609 0.011888012 -0.003774344 0.019066124 0.000424983 -0.010165115 0.051827295 -0.001244090 -0.073334931 0.007622788 -0.002153945 -0.004159165 -0.000409746 0.006402617 -0.008487277 0.001983829 0.001468012 -0.004435486 -0.000766014 0.000318829 -0.003272346 -0.002122303 -0.003975944 -0.008160520 0.009858772 -0.003198164 0.005297130 0.002190811 0.004332754 0.002649056 -0.002103586 -0.001704715 -0.002726630 0.002005944 -0.002562219 -0.002433257 -0.003711143 0.002701856 0.002489048 -0.000493165 -0.004677447 0.005874106 0.000029029 -0.008378738 0.002853866 -0.013617490 0.013445158 0.003069135 0.010478245 0.004497270 0.000265652 -0.002093004 -0.000174244 -0.001819851 -0.000673407 0.001415620 -0.003309007 -0.003143052 0.002743243 0.003524411 -0.000768657 -0.003252189 -0.001162488 0.001007832 0.086585498 0.017507121 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -876.149401269612 -876.149550378246 -0.000149108634 -876.149550054131 0.000000324116 -876.149419237299 0.000130816832 -876.149414044588 0.000005192710 -876.149420093359 -0.000006048771 -876.149420109864 -0.000000016505 -876.149420167796 -0.000000057932 -876.149420170400 -0.000000002604 -876.149420171217 -0.000000000816 -876.149420171293 -0.000000000076 -876.149420171332 -0.000000000039 -876.149420171 12 8.720088408022e+02 -4.775042130963e+03 1.662510498414e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882017. IVT= 155994 IEndB= 155994 NGot= 402653184 MDV= 147602860 LenX= 147602860 LenY= 147557475 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.823978 -18.811840 -18.781130 -18.769066 -14.035612 -14.027266 -10.055068 -10.040886 -10.004951 -9.990486 -9.986249 -9.969993 -9.960168 -9.949835 -9.923782 -9.902012 -9.899252 -9.891986 -1.028353 -1.015919 -0.952677 -0.948216 -0.879019 -0.855036 -0.763208 -0.754652 -0.726851 -0.706267 -0.637395 -0.625262 -0.600044 -0.571317 -0.546181 -0.532929 -0.507929 -0.503763 -0.484871 -0.473891 -0.445260 -0.443540 -0.428946 -0.414973 -0.412452 -0.398827 -0.390091 -0.386198 -0.384690 -0.374626 -0.366232 -0.356094 -0.354396 -0.349652 -0.336940 -0.327866 -0.325772 -0.321157 -0.319268 -0.316180 -0.311254 -0.309162 -0.307724 -0.298388 -0.271840 -0.259737 -0.255121 -0.240904 -0.235437 -0.095959 -0.066678 -0.055852 -0.034951 -0.018003 0.028872 0.041068 0.052307 0.066187 0.076261 0.087176 0.089031 0.099440 0.105458 0.107164 0.116367 0.117265 0.122871 0.129819 0.136305 0.143667 0.157267 0.158194 0.164821 0.172473 0.175318 0.180366 0.183333 0.187131 0.190351 0.196631 0.199646 0.211105 0.219598 0.229524 0.235537 0.245021 0.256244 0.263445 0.271200 0.275384 0.277825 0.281703 0.289322 0.298737 0.303862 0.313506 0.320922 0.328600 0.330024 0.339636 0.347463 0.361421 0.370302 0.378963 0.381163 0.391521 0.408165 0.410620 0.411286 0.416592 0.437136 0.449215 0.453939 0.457254 0.473812 0.475650 0.490577 0.501400 0.508103 0.518582 0.551216 0.556298 0.566375 0.580131 0.586727 0.606439 0.628080 0.653884 0.672536 0.709533 0.733238 0.737890 0.777845 0.794297 0.808851 0.820440 0.825113 0.837585 0.862834 0.869750 0.880287 0.882511 0.899957 0.908939 0.927385 0.945424 0.958942 0.962395 0.972957 0.998087 1.026442 1.033762 1.050065 1.054213 1.072560 1.077837 1.084121 1.096330 1.119747 1.125162 1.135474 1.139805 1.177679 1.218814 1.249066 1.262620 1.283061 1.298582 1.330958 1.363400 1.405484 1.469135 1.680005 1.736966 1.740797 1.807297 22.333071 22.434222 22.471190 22.496685 22.515309 22.551271 22.590806 22.608449 22.619098 22.631889 22.644186 22.671701 31.466529 31.491896 41.497138 41.522944 41.547595 41.563175 29.115261 29.115173 29.116469 29.116431 22.047848 22.046409 15.956469 15.956120 15.956379 15.954928 15.961446 15.948596 15.959199 15.955196 15.955803 15.955580 15.956480 15.955274 2.491512 2.476112 2.814617 2.730643 1.891027 2.227051 1.677638 1.581683 1.539324 1.548168 1.352117 1.461972 1.645693 1.846694 1.567795 1.626157 1.429461 1.480989 1.480943 1.463750 1.276551 1.308487 1.333386 1.930333 2.014317 1.287468 1.426010 1.410516 1.352259 1.612384 1.572858 1.230786 1.456636 1.244580 1.304236 1.536120 1.328631 1.799341 1.752460 1.647089 1.655271 1.598141 1.545646 1.837118 2.189649 2.356066 2.176033 2.078324 2.381323 1.944801 2.191963 2.279288 1.830043 2.005424 1.945723 2.258841 1.517261 1.380052 1.519861 1.266793 1.283829 1.335591 1.372228 1.260191 1.170033 1.410276 1.437357 1.610749 1.369579 1.770578 1.054954 1.203224 1.118227 1.253385 1.417893 1.393477 1.547038 1.376812 1.325987 1.471805 1.573696 1.385482 1.557577 1.501887 1.529298 1.626282 1.804561 1.625801 1.525080 1.617268 1.718246 1.550110 1.479656 1.957269 1.606618 1.852594 1.415042 2.319683 1.758058 1.503399 1.798521 2.025222 2.107470 1.981890 2.061266 2.324574 2.167582 2.020273 2.181015 2.090507 1.939902 1.977639 2.271756 2.026528 2.251227 2.328413 2.598028 2.124019 2.215272 2.105210 2.286127 2.109080 2.274338 2.135372 2.070834 2.154926 1.978021 2.384181 2.115386 2.550146 2.480252 2.485457 2.644361 3.214468 2.909542 2.717926 2.861510 2.979572 2.780026 2.792878 2.948760 2.749854 2.936761 2.938141 2.874899 3.061997 2.981972 2.935581 2.991239 2.867538 2.963219 2.669892 2.825004 2.821144 2.652727 2.829149 2.574784 2.829138 2.660268 3.013908 2.850704 2.852764 2.836838 2.743744 2.979323 2.897678 2.795449 3.265036 3.496437 3.115577 3.074218 3.591096 5.062007 5.342355 5.297147 5.354314 57.411670 57.400746 57.413570 57.405769 57.408498 57.413549 57.391955 57.388964 57.386390 57.391783 57.382671 57.387270 80.060961 80.066480 105.849796 105.844366 105.839814 105.839485 8.720088408022D+02 PT4087.100S 2018-03-25T14:22:54.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O O O O 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 -0.207208 -0.193107 -0.246127 -0.189585 -0.268369 0.045639 0.373398 -0.558089 -0.333078 0.175728 -0.736687 -0.742987 0.155347 -0.392226 0.251857 -0.178663 -0.250766 -0.682892 0.258468 0.251243 0.314213 0.219738 0.231604 0.239743 0.236091 0.273566 0.214574 0.293851 0.253164 0.273515 0.236029 0.219695 0.228179 0.234142 0.00000 -14.02727 -10.05507 -10.04089 -10.00495 -9.99049 -9.98625 -9.96999 -9.96017 -9.94983 -9.92378 -9.90201 -9.89925 -9.89199 -1.02835 -1.01592 -0.95268 -0.94822 -0.87902 -0.85504 -0.76321 -0.75465 -0.72685 -0.70627 -0.63739 -0.62526 -0.60004 -0.57132 -0.54618 -0.53293 -0.50793 -0.50376 -0.48487 -0.47389 -0.44526 -0.44354 -0.42895 -0.41497 -0.41245 -0.39883 -0.39009 -0.38620 -0.38469 -0.37463 -0.36623 -0.35609 -0.35440 -0.34965 -0.33694 -0.32787 -0.32577 -0.32116 -0.31927 -0.31618 -0.31125 -0.30916 -0.30772 -0.29839 -0.27184 -0.25974 -0.25512 -0.24090 -0.23544 -0.09596 -0.06668 -0.05585 -0.03495 -0.01800 0.02887 0.04107 0.05231 0.06619 0.07626 0.08718 0.08903 0.09944 0.10546 0.10716 0.11637 0.11726 0.12287 0.12982 0.13631 0.14367 0.15727 0.15819 0.16482 0.17247 0.17532 0.18037 0.18333 0.18713 0.19035 0.19663 0.19965 0.21110 0.21960 0.22952 0.23554 0.24502 0.25624 0.26344 0.27120 0.27538 0.27783 0.28170 0.28932 0.29874 0.30386 0.31351 0.32092 0.32860 0.33002 0.33964 0.34746 0.36142 0.37030 0.37896 0.38116 0.39152 0.40816 0.41062 0.41129 0.41659 0.43714 0.44922 0.45394 0.45725 0.47381 0.47565 0.49058 0.50140 0.50810 0.51858 0.55122 0.55630 0.56638 0.58013 0.58673 0.60644 0.62808 0.65388 0.67254 0.70953 0.73324 0.73789 0.77784 0.79430 0.80885 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51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 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 1.13246 0.85919 0.95757 0.90232 0.99271 1.18454 1.22284 0.15447 0.37881 0.43310 1.13251 0.85915 0.97518 0.85441 1.13696 1.20118 1.04485 0.29356 0.35611 0.37029 1.13241 0.85924 0.95238 0.90226 1.19304 1.03667 1.18314 0.39374 0.21305 0.39262 1.13255 0.85910 0.97880 0.86010 1.09619 1.21673 1.05786 0.38939 0.40542 0.21184 1.15983 0.83029 0.89141 0.80424 1.10864 0.86600 0.93234 0.31562 0.30647 0.06155 1.16048 0.82957 0.95819 0.75546 0.81568 1.05790 0.82295 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0.23233 0.51388 0.23837 0.50772 0.18234 0.50797 0.27548 0.50916 0.26016 0.50865 0.25424 0.50861 0.26023 0.50507 0.21697 0.50814 0.28435 0.50155 0.20667 0.50177 0.25427 0.50811 0.21617 0.51287 0.25810 0.50644 0.27589 0.50897 0.26664 0.50807 0.25303 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O O O O N N 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 -0.217999 -0.224196 -0.258549 -0.207962 -0.276400 0.016202 0.346619 -0.535828 -0.323739 0.197343 -0.715878 -0.716042 0.154929 -0.367399 0.265246 -0.160266 -0.235787 -0.677836 0.257439 0.247754 0.309939 0.216549 0.230679 0.237114 0.231157 0.277959 0.207505 0.291779 0.243965 0.275716 0.229030 0.217670 0.224384 0.238904 0.00000 -5.62226034e-01 -5.83159941e-01 1.02095081e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4290 -1.4822 2.5950 3.3126 -89.6015 -124.1901 -104.7714 -14.2624 7.2433 -0.4777 16.5861 -18.0024 1.4162 -14.2624 7.2433 -0.4777 -16.4898 -102.2424 37.9828 -10.4518 -34.3486 0.7251 -1.7197 2.8228 7.1838 14.8740 -3747.8959 -2073.4942 -694.8545 -32.0057 -146.2434 -82.7155 -141.7292 -123.5623 -95.5351 -927.0459 -818.4872 -418.1888 -5.5553 -68.3228 15.8602 0 -876.1494202 6.587E-9 4.904E-5 12.3313824,-13.384328,1.0529456,-10.6037464,5.3851821,-0.3551663 C01 [X(C12H16N2O4)] -0.562226 -0.5831599 1.0209508 @ -0.000021124 0.000008078 0.000005505 -0.000043553 0.000002326 -0.000011991 0.000036753 -0.000089378 0.000056867 -0.000004451 -0.000056680 0.000136803 -0.000024971 -0.000012622 0.000038627 0.000001985 -0.000202741 0.000012723 0.000058505 0.000004617 -0.000039314 -0.000007045 0.000058300 -0.000042409 -0.000069752 -0.000055111 0.000028132 0.000109709 0.000035164 0.000071817 -0.000045456 -0.000008083 -0.000048277 -0.000002282 0.000009130 0.000071349 -0.000065470 0.000014562 -0.000067796 0.000087236 0.000082516 -0.000081599 -0.000075484 0.000157273 -0.000152813 -0.000008633 0.000114212 0.000010775 0.000013427 0.000031793 0.000004083 0.000001511 -0.000021644 0.000052022 0.000013517 -0.000053507 0.000008722 -0.000000334 -0.000013733 0.000016494 0.000031502 0.000014533 -0.000033676 0.000014087 -0.000008993 0.000001495 -0.000013297 -0.000006921 0.000039806 0.000011588 0.000024650 0.000006125 0.000015896 0.000012221 0.000013957 -0.000001982 -0.000012949 -0.000018304 0.000008178 -0.000024752 -0.000012810 0.000000994 -0.000003597 0.000031703 -0.000008167 -0.000016272 -0.000006020 -0.000015538 0.000003756 -0.000024460 -0.000006907 -0.000005984 -0.000012739 0.000003803 0.000006832 -0.000007718 -0.000023274 0.000000855 -0.000028558 0.000029028 0.000012151 -0.000018520 236.13939999999985 AuxInfo=1/0/N:18,11,12,17,8,16,9,14,13,15,10,7,6,5,4,2,3,1/E:(2,3)/CRV:6.2,9.3,10.3,11.3,13.1,14.2,15.1,16.1/rA:34OO1OO1N2N1CCCC3CCC3CC3C2CCHHHHHHHHHHHHHHHH/rB:;;;;;s1;s7;s8;s1s2s9;s7;s7;s5s9;s13;s3s4s14;s6s14;s3;s17;s8;s8;s9;s11;s11;s11;s12;s12;s12;s14;s5;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000278356 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C12H16N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 236.13939999999985 0 1 AuxInfo=1/0/N:18,11,12,17,8,16,9,14,13,15,10,7,6,5,4,2,3,1/E:(2,3)/CRV:6.2,9.3,10.3,11.3,13.1,14.2,15.1,16.1/rA:34OO1OO1N2N1CCCC3CCC3CC3C2CCHHHHHHHHHHHHHHHH/rB:;;;;;s1;s7;s8;s1s2s9;s7;s7;s5s9;s13;s3s4s14;s6s14;s3;s17;s8;s8;s9;s11;s11;s11;s12;s12;s12;s14;s5;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17990.inp" -scrdir="/scratch/" chk=000278356-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 000278356 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 16 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 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 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| 0.000242 0.000070 0.065457 0.027421 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.043455e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1364.3733550571 212 496 212 67 67 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 236.13939999999985 AuxInfo=1/0/N:18,11,12,17,8,16,9,14,13,15,10,7,6,5,4,2,3,1/E:(2,3)/CRV:6.2,9.3,10.3,11.3,13.1,14.2,15.1,16.1/rA:34OO1OO1N2N1CCCC3CCC3CC3C2CCHHHHHHHHHHHHHHHH/rB:;;;;;s1;s7;s8;s1s2s9;s7;s7;s5s9;s13;s3s4s14;s6s14;s3;s17;s8;s8;s9;s11;s11;s11;s12;s12;s12;s14;s5;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.311306 0.000000 5.119019 3.155017 0.000000 4.984988 3.238450 2.340614 0.000000 3.748477 3.776522 3.864952 4.570668 0.000000 6.342673 5.732645 4.748103 3.667115 4.391469 0.000000 1.524718 3.602048 5.971195 5.686702 3.617431 6.128319 0.000000 2.440988 3.672934 5.378658 4.801433 2.983110 4.628032 1.566145 0.000000 2.416302 2.510111 3.867650 3.340282 2.449390 3.930705 2.500966 1.549084 0.000000 1.385141 1.244328 3.807253 3.633827 3.145517 5.311409 2.415266 2.460674 1.558206 0.000000 2.442271 4.606603 7.257353 6.656653 5.122202 7.093394 1.533771 2.588420 3.692644 3.522933 0.000000 2.451263 4.398833 6.460045 6.658571 3.488603 6.869408 1.536193 2.589201 3.448707 3.340729 2.557793 0.000000 3.477582 3.085187 3.153940 3.354420 1.299535 3.493548 3.546273 2.604061 1.530099 2.515476 4.946808 3.953999 0.000000 4.749936 3.681707 2.379337 2.486985 2.531103 2.665077 4.992319 3.905572 2.627126 3.535930 6.297668 5.513491 1.563125 0.000000 4.782360 3.057720 1.376180 1.246834 3.624646 3.556054 5.437340 4.576861 3.057757 3.407348 6.628085 6.155246 2.556659 1.551102 0.000000 5.537243 4.739091 3.627839 2.888117 3.447107 1.192378 5.504524 4.126710 3.151036 4.412347 6.630266 6.174914 2.478816 1.473176 2.498784 0.000000 5.536948 3.276916 1.507812 2.800666 5.136916 5.967494 6.661438 6.291732 4.774858 4.294896 7.804583 7.245629 4.409241 3.784457 2.445828 4.919550 0.000000 6.315168 4.181056 2.430230 4.280664 5.711385 7.156429 7.487315 7.293813 5.845343 5.223335 8.704426 7.819377 5.286729 4.780697 3.708172 6.053237 1.522861 0.000000 3.286689 4.471495 5.728603 5.366565 2.665479 4.519140 2.204580 1.100886 2.203727 3.298231 3.253837 2.612064 2.644478 3.972113 4.964740 4.092859 6.821256 7.733754 0.000000 3.076751 4.260029 6.004430 5.002159 3.968987 4.618810 2.203596 1.103161 2.184472 3.114909 2.584184 3.432424 3.399243 4.448829 5.026322 4.359278 6.849664 7.987772 1.788934 0.000000 3.136782 2.798159 3.868733 2.675494 3.325738 3.412140 3.305671 2.210798 1.104461 2.152821 4.207036 4.452468 2.155075 2.615219 2.774582 2.784825 4.678932 5.950589 2.916781 2.334577 0.000000 3.419746 5.556458 7.997714 7.338689 5.483302 7.255007 2.172806 2.870665 4.252135 4.399192 1.105191 2.853914 5.403317 6.766253 7.286029 6.929833 8.672228 9.593193 3.238336 2.695553 4.745823 0.000000 2.672503 4.492812 7.196854 6.280842 5.562526 6.919043 2.187624 2.817774 3.694836 3.516443 1.104075 3.514530 5.129394 6.302380 6.456875 6.526339 7.634974 8.665542 3.688964 2.476262 3.925575 1.792783 0.000000 2.700565 4.937067 7.788065 7.363918 5.750533 8.094883 2.182961 3.543695 4.496695 3.998509 1.103294 2.774554 5.687780 7.077784 7.307815 7.553082 8.205294 8.982192 4.170318 3.666389 5.076158 1.790809 1.790834 0.000000 2.640847 4.646070 6.950658 7.285121 4.299560 7.861418 2.180370 3.534145 4.244992 3.758114 2.826507 1.103556 4.785267 6.319828 6.796043 7.105161 7.566488 8.010554 3.697203 4.312199 5.230987 3.258054 3.806602 2.593430 0.000000 2.745452 4.182141 5.779985 6.278647 2.591809 6.439039 2.181212 2.749157 3.236377 3.236046 3.509689 1.103018 3.312804 4.854383 5.597947 5.647520 6.676428 7.147212 2.569428 3.778627 4.327169 3.834168 4.348799 3.802949 1.801537 0.000000 3.424359 5.410124 7.322081 7.415105 4.013280 7.132945 2.174514 2.934931 4.102629 4.283387 2.792377 1.105772 4.558859 6.104996 6.919921 6.579498 8.208601 8.813861 2.650517 3.602040 5.044626 2.641359 3.826481 3.076477 1.792172 1.792615 0.000000 5.484905 4.372486 2.434461 3.282428 2.644560 3.204494 5.721517 4.722831 3.540064 4.322900 7.119370 5.997728 2.180907 1.105160 2.162228 2.114730 3.938851 4.640399 4.616677 5.373769 3.689107 7.562496 7.231943 7.848503 6.773152 5.182767 6.566801 0.000000 4.723021 4.482087 3.858764 4.912253 1.040219 4.524408 4.642588 3.985217 3.372270 4.042057 6.150132 4.373586 1.972725 2.629070 3.815413 3.572340 5.226180 5.626935 3.560670 4.928697 4.120946 6.477651 6.602098 6.755879 5.129062 3.380650 4.831763 2.296960 0.000000 4.768831 2.460272 2.103649 2.773718 5.110874 6.165329 6.015394 5.808120 4.354505 3.606770 7.038268 6.709014 4.329136 4.017502 2.670855 5.133694 1.102727 2.202570 6.476972 6.321053 4.263561 7.968728 6.813314 7.374217 6.952289 6.278421 7.713139 4.405467 5.407470 0.000000 6.329258 4.055265 2.124108 2.703443 5.913406 5.967890 7.412970 6.903887 5.362403 5.036711 8.482962 8.121952 5.049426 4.164152 2.700116 5.050473 1.104396 2.203043 7.454018 7.333910 5.053551 9.329920 8.201468 8.946480 8.499488 7.588775 9.051736 4.353695 5.979681 1.803456 0.000000 6.869767 4.701834 3.401725 4.930209 6.703543 8.069781 8.156564 8.072968 6.637686 5.852862 9.272510 8.541887 6.241247 5.770594 4.568912 6.997182 2.157793 1.105177 8.601203 8.720509 6.688463 10.221106 9.172083 9.470000 8.636384 7.945805 9.577078 5.706896 6.680686 2.556577 2.554791 0.000000 7.148532 5.063579 2.695062 4.680765 6.004224 7.202827 8.209260 7.882689 6.420213 6.005567 9.499853 8.469585 5.644265 4.929054 4.001115 6.135413 2.182663 1.103651 8.208988 8.591346 6.507943 10.330793 9.492535 9.837784 8.732090 7.704890 9.410657 4.572196 5.735859 3.118884 2.552103 1.790016 0.000000 5.816210 3.905206 2.677396 4.713733 5.223889 7.363969 6.977653 6.945690 5.606974 4.870919 8.238416 7.134292 5.013978 4.806014 3.977307 6.201962 2.174269 1.102996 7.337408 7.745061 5.913146 9.123454 8.323009 8.437273 7.244226 6.428303 8.139688 4.624213 5.146220 2.537473 3.113740 1.788220 1.794075 0.000000 C12H16N2O4 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 0 236.13939999999985 AuxInfo=1/0/N:18,11,12,17,8,16,9,14,13,15,10,7,6,5,4,2,3,1/E:(2,3)/CRV:6.2,9.3,10.3,11.3,13.1,14.2,15.1,16.1/rA:34OO1OO1N2N1CCCC3CCC3CC3C2CCHHHHHHHHHHHHHHHH/rB:;;;;;s1;s7;s8;s1s2s9;s7;s7;s5s9;s13;s3s4s14;s6s14;s3;s17;s8;s8;s9;s11;s11;s11;s12;s12;s12;s14;s5;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5884192 0.2919816 0.2345394 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= 50512 LenC2= 8904 LenP2D= 29013. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 2.03D-03 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 207 207 207 208 208 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -875.703207893013 -875.817982192999 -0.114774299986 -875.909877177290 -0.091894984291 -875.195039285179 0.714837892111 -876.103157512414 -0.908118227235 -876.144166140767 -0.041008628353 -876.148912240761 -0.004746099994 -876.149273195891 -0.000360955130 -876.149345833048 -0.000072637157 -876.149351270979 -0.000005437931 -876.149418237117 -0.000066966138 -876.149417470969 0.000000766148 -876.149418560259 -0.000001089290 -876.149418629561 -0.000000069302 -876.149418663926 -0.000000034365 -876.149418668241 -0.000000004315 -876.149418668370 -0.000000000129 -876.149418668427 -0.000000000056 -876.149418668432 -0.000000000006 -876.149418668 19 8.720088180029e+02 -4.775042133872e+03 1.662510542143e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882369. IVT= 156346 IEndB= 156346 NGot= 402653184 MDV= 147602508 LenX= 147602508 LenY= 147557123 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652628 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259736105. 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 9.72D-15 1.00D-09 XBig12= 1.89D+02 6.13D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 9.72D-15 1.00D-09 XBig12= 1.11D+02 3.17D+00. 102 vectors produced by pass 2 Test12= 9.72D-15 1.00D-09 XBig12= 6.31D-01 7.04D-02. 102 vectors produced by pass 3 Test12= 9.72D-15 1.00D-09 XBig12= 4.50D-04 1.61D-03. 68 vectors produced by pass 4 Test12= 9.72D-15 1.00D-09 XBig12= 5.68D-08 4.79D-05. 9 vectors produced by pass 5 Test12= 9.72D-15 1.00D-09 XBig12= 6.38D-12 1.89D-07. 3 vectors produced by pass 6 Test12= 9.72D-15 1.00D-09 XBig12= 1.18D-15 3.53D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 488 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 150.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 171.193 -6.802 149.691 -4.140 -5.642 131.267 256.191 -20.299 259.817 -17.875 -23.405 265.389 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2291.900S 2018-03-25T14:32:31.000+02:00 -18.82398 -18.81186 -18.78112 -18.76906 -14.03560 -14.02726 -10.05506 -10.04090 -10.00495 -9.99047 -9.98626 -9.96997 -9.96017 -9.94983 -9.92379 -9.90202 -9.89925 -9.89199 -1.02835 -1.01593 -0.95267 -0.94822 -0.87901 -0.85503 -0.76320 -0.75465 -0.72685 -0.70627 -0.63740 -0.62526 -0.60004 -0.57132 -0.54618 -0.53293 -0.50793 -0.50376 -0.48486 -0.47389 -0.44526 -0.44354 -0.42895 -0.41497 -0.41245 -0.39883 -0.39010 -0.38620 -0.38470 -0.37463 -0.36623 -0.35610 -0.35440 -0.34966 -0.33694 -0.32786 -0.32577 -0.32115 -0.31927 -0.31618 -0.31125 -0.30916 -0.30772 -0.29839 -0.27184 -0.25975 -0.25512 -0.24090 -0.23543 -0.09596 -0.06667 -0.05585 -0.03494 -0.01799 0.02887 0.04106 0.05230 0.06619 0.07625 0.08717 0.08903 0.09945 0.10545 0.10715 0.11636 0.11726 0.12286 0.12982 0.13630 0.14367 0.15727 0.15819 0.16481 0.17245 0.17532 0.18037 0.18332 0.18714 0.19034 0.19662 0.19964 0.21111 0.21957 0.22952 0.23555 0.24503 0.25627 0.26345 0.27120 0.27539 0.27782 0.28167 0.28936 0.29874 0.30385 0.31349 0.32094 0.32859 0.33001 0.33963 0.34746 0.36141 0.37028 0.37897 0.38118 0.39153 0.40817 0.41061 0.41127 0.41657 0.43709 0.44920 0.45393 0.45726 0.47382 0.47566 0.49057 0.50139 0.50807 0.51858 0.55117 0.55629 0.56637 0.58010 0.58673 0.60642 0.62809 0.65391 0.67257 0.70953 0.73325 0.73790 0.77781 0.79430 0.80887 0.82045 0.82511 0.83757 0.86282 0.86974 0.88030 0.88251 0.89997 0.90897 0.92739 0.94543 0.95892 0.96238 0.97296 0.99809 1.02645 1.03377 1.05006 1.05420 1.07256 1.07783 1.08412 1.09633 1.11974 1.12516 1.13547 1.13979 1.17767 1.21882 1.24907 1.26262 1.28307 1.29859 1.33097 1.36341 1.40549 1.46915 1.68001 1.73697 1.74078 1.80725 22.33307 22.43422 22.47119 22.49668 22.51531 22.55128 22.59081 22.60846 22.61910 22.63188 22.64418 22.67170 31.46655 31.49190 41.49713 41.52294 41.54760 41.56317 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O O O O N N 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 -0.217883 -0.224161 -0.258516 -0.207996 -0.276441 0.016105 0.346548 -0.535940 -0.323408 0.197159 -0.715969 -0.716006 0.154829 -0.367318 0.265171 -0.160123 -0.235737 -0.677839 0.257474 0.247770 0.309844 0.216566 0.230698 0.237133 0.231157 0.277991 0.207490 0.291749 0.243981 0.275714 0.229010 0.217667 0.224372 0.238910 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O O N N C C C C C C C C C C C C -0.217883 -0.224161 -0.258516 -0.207996 -0.032460 0.016105 0.346548 -0.030697 -0.013563 0.197159 -0.031572 0.000631 0.154829 -0.075569 0.265171 -0.160123 0.268987 0.003110 0.00000 -4.30152948e-01 -3.59176539e-01 1.17651554e+00 1.71192890e+02 -6.80201483e+00 1.49691361e+02 -4.13960416e+00 -5.64196675e+00 1.31267358e+02 -8.2502 -6.4820 0.0004 0.0007 0.0008 6.2417 23.8131 37.6115 48.7058 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.6691 37.3062 48.6924 59.9200 77.5021 93.0121 97.1243 110.2996 118.3652 148.1559 164.2494 189.0605 202.8476 222.4890 249.0310 253.1043 296.3228 308.2077 325.9499 338.3801 360.5165 381.7391 400.5918 435.9016 456.5642 473.9529 536.1513 573.9932 577.3573 634.0484 665.1107 701.9241 745.6221 767.8501 791.9012 804.6177 809.5447 855.2098 870.8918 902.3644 906.2677 926.5233 957.9774 961.1628 997.0559 1008.1841 1022.5079 1029.4373 1077.1253 1096.0501 1114.0254 1124.0548 1139.7876 1143.3400 1156.3387 1168.7997 1226.9531 1249.1154 1258.0748 1259.8072 1266.2339 1286.3287 1308.6501 1352.5270 1361.7073 1383.8558 1399.3518 1400.8981 1454.5340 1461.2243 1462.9199 1463.3635 1474.4937 1476.6395 1483.6792 1487.1666 1630.9548 1646.8940 1673.2820 2201.3473 2985.8007 2990.8964 2997.2296 3025.6433 3026.1989 3036.5521 3039.3603 3083.5698 3089.1327 3089.8063 3095.4264 3097.2220 3103.2105 3104.9859 3116.5139 3335.7599 4.5649 3.8925 4.4993 4.1860 4.7464 5.0221 3.1153 8.8649 6.7217 6.4281 2.5071 4.3952 1.0569 4.1726 1.1654 1.3167 4.7967 2.4930 4.4371 2.5363 3.3802 4.2593 6.3784 2.9693 7.2691 4.6815 4.7008 5.1117 7.4435 6.1693 6.5774 5.7798 5.0855 4.4014 4.5670 1.5539 1.8321 2.3052 3.1789 3.0178 2.7244 1.9049 1.8149 1.8581 2.1819 1.5710 2.2669 2.8857 2.2146 5.2399 2.4162 3.0609 1.4893 1.7451 1.5942 1.5064 1.5255 2.0588 1.1523 1.4880 1.6180 2.0688 1.5772 1.5647 1.3448 1.2325 1.2077 1.2664 1.0577 1.0761 1.0399 1.0533 1.0746 1.0589 1.0614 1.0528 6.8865 10.1904 11.7761 12.5709 1.0356 1.0361 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