Gaussian 09 GINC-KIMIK2035 CBGUSER 000264512 EM64L-G09RevD.01 26-Feb-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 308.2251999999998 0 1 AuxInfo=1/0/N:21,22,16,17,20,12,13,19,14,15,18,9,10,11,7,8,5,6,3,4,2,1/E:(3,4)(6,7)(17,18)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1,20.1/rA:36SOO1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;s1;s1;;;s1;s5s6;s1;s7;s2s10;s9;s9;s10;;s12s15;s13s15;s8s14;s11;s18s19;s15;s2;s7;s12;s13;s14;s16;s17;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19598.inp" -scrdir="/scratch/" chk=000264512.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 000264512 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 32 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 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 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 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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 1 2 2 5 6 7 7 8 9 9 10 10 11 12 12 13 13 14 14 15 15 15 16 17 18 19 19 20 21 21 21 22 22 22 3 4 7 9 11 22 8 8 10 23 18 12 13 11 14 19 16 24 17 25 18 26 16 17 21 27 28 20 20 29 30 31 32 33 34 35 36 1.4462 1.4429 1.7384 1.714 1.3738 1.4504 1.2221 1.2211 1.4077 1.0335 1.4768 1.4006 1.4021 1.4454 1.3925 1.3903 1.3941 1.0959 1.3929 1.0984 1.4111 1.1011 1.4062 1.4071 1.4906 1.0886 1.0898 1.3931 1.4026 1.0876 1.0946 1.1009 1.0984 1.1018 1.0941 1.0939 1.0988 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 7 11 1 1 10 5 5 6 1 1 12 7 7 11 2 2 10 9 9 16 9 9 17 10 10 18 16 16 17 12 12 15 13 13 15 8 8 14 11 11 20 18 18 19 15 15 15 31 31 32 2 2 2 34 34 35 1 1 1 1 1 1 2 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 4 7 9 7 9 9 22 10 23 23 6 18 18 12 13 13 11 14 14 10 19 19 16 24 24 17 25 25 18 26 26 17 21 21 15 27 27 15 28 28 14 20 20 20 29 29 19 30 30 31 32 33 32 33 33 34 35 36 35 36 36 121.5677 101.7214 110.7285 107.7487 109.487 103.8224 117.9327 125.5956 118.8866 114.8891 124.4409 117.5987 117.9528 120.0832 120.2497 119.6612 118.8038 123.4243 117.7569 112.4807 125.7278 121.7914 120.3527 120.0543 119.5906 120.2689 120.2103 119.5191 119.6688 121.7087 118.5896 119.4773 120.7005 119.821 120.0762 119.8505 120.0729 120.1592 119.8007 120.04 118.4647 119.4369 122.0975 119.4466 121.3375 119.2153 119.1783 120.4047 120.4169 111.6268 113.2024 111.0794 106.943 106.7308 106.8978 110.3864 110.1831 101.4915 112.1944 111.0327 111.0612 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 4 9 9 3 3 4 4 7 7 22 22 11 11 11 1 1 23 23 5 5 6 6 1 1 13 13 1 1 12 12 7 7 14 14 7 7 11 11 2 2 10 10 9 9 24 24 9 9 25 25 10 10 26 26 17 17 21 21 16 16 21 21 16 16 16 17 17 17 8 8 14 14 11 11 29 29 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 7 7 7 7 7 7 9 9 9 9 9 9 11 11 22 22 22 10 10 10 10 18 18 18 18 12 12 12 12 13 13 13 13 11 11 11 11 14 14 14 14 19 19 19 19 16 16 16 16 17 17 17 17 18 18 18 18 16 16 16 16 17 17 17 17 21 21 21 21 21 21 20 20 20 20 20 20 20 20 10 23 10 23 10 23 12 13 12 13 12 13 10 19 34 35 36 11 14 11 14 14 20 14 20 16 24 16 24 17 25 17 25 2 19 2 19 18 26 18 26 20 29 20 29 15 27 15 27 15 28 15 28 8 20 8 20 12 27 12 27 13 28 13 28 31 32 33 31 32 33 19 30 19 30 18 30 18 30 -169.5527 0.8679 -40.6658 129.7548 75.4038 -114.1756 -25.8893 153.2214 -162.5803 16.5303 82.5804 -98.3089 -174.6928 5.4338 59.9024 -64.5668 177.6946 -175.6991 2.8586 13.5442 -167.8981 170.2618 -10.0681 -10.6976 168.9725 179.8252 0.3923 0.7093 -178.7236 -179.8688 -0.3517 -0.7544 178.7627 -2.6218 177.2572 178.7385 -1.3825 -175.7374 6.3778 2.8344 -175.0504 179.4392 -0.2775 -0.4231 179.8602 -0.1955 -179.9492 179.24 -0.5136 0.2859 -179.8288 -179.2345 0.6507 177.03 -2.6307 -5.0192 175.32 -0.2748 179.4783 -179.8783 -0.1253 0.2295 -179.6555 179.8366 -0.0484 -127.2132 -6.4812 113.7937 53.1846 173.9166 -65.8086 -178.8805 1.2167 0.777 -179.1258 0.7345 -179.3627 -179.5427 0.3601 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 187 216 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= 13530 NPrTT= 69138 LenC2= 11684 LenP2D= 36535. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 3.32D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 187 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00299 0.00583 0.00622 0.00687 0.00893 0.01026 0.01559 0.01641 0.01782 0.01857 0.01908 0.02005 0.02026 0.02048 0.02075 0.02084 0.02097 0.02106 0.02114 0.02123 0.02133 0.02155 0.02164 0.02232 0.02296 0.02905 0.06388 0.07183 0.07317 0.09694 0.09940 0.10199 0.10669 0.11215 0.11915 0.12807 0.15502 0.15802 0.15951 0.15988 0.16000 0.16001 0.16004 0.16008 0.16025 0.16053 0.16064 0.16125 0.16795 0.17473 0.21390 0.22032 0.22403 0.22904 0.23487 0.24466 0.24623 0.24957 0.25018 0.25048 0.25235 0.25490 0.25824 0.26254 0.27565 0.28489 0.29037 0.33444 0.33512 0.33603 0.33865 0.33878 0.33930 0.34058 0.34151 0.34286 0.34359 0.34703 0.34864 0.34899 0.35030 0.35127 0.38176 0.40142 0.41273 0.41651 0.41852 0.43139 0.44192 0.44847 0.44965 0.45650 0.45799 0.46368 0.46734 0.47201 0.47535 0.50950 0.55519 0.93987 0.95173 0.98120 RFO step: Lambda=-2.74487498D-07. 1 2 0.00149408 0.00000077 0.00000056 0.00000040 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 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 3.07640 3.08268 3.79765 3.54215 2.62188 2.77952 2.44457 2.44541 2.67313 1.96798 2.78939 2.65157 2.65538 2.72139 2.66739 2.67456 2.66958 2.06809 2.66538 2.06856 2.66242 2.06519 2.68360 2.68582 2.86676 2.07051 2.07078 2.67103 2.65855 2.06596 2.06505 2.08822 2.08416 2.09097 2.08862 2.08952 2.07608 2.13473 1.80223 1.91473 1.92649 1.87740 1.77488 2.07339 1.97991 1.73376 1.94691 2.16108 2.06091 2.06119 2.06580 2.05968 2.15766 2.11784 2.09339 2.07193 1.99253 2.18190 2.10866 2.05144 2.10750 2.12416 2.05256 2.10377 2.12674 2.08611 2.10122 2.09578 2.07239 2.11051 2.10022 2.11642 2.08024 2.08652 2.11584 2.07931 2.08802 2.07487 2.07882 2.12949 2.09219 2.10756 2.08328 2.07763 2.08323 2.12232 1.94114 1.95020 1.93599 1.88537 1.86856 1.87926 1.93083 1.93326 1.83103 1.92700 1.91935 1.92031 -2.65316 -0.58510 -0.34360 1.72446 1.64493 -2.57020 -0.47552 2.65535 -2.83431 0.29657 1.42411 -1.72820 -3.09128 0.06430 1.03272 -1.11001 3.10176 1.79565 -1.35376 -0.14487 2.98891 -3.10068 0.03574 0.04476 -3.10201 3.13596 0.00766 0.00573 -3.12257 -3.14091 -0.01506 -0.01064 3.11521 -0.00642 3.12183 -3.14029 -0.01204 3.13809 -0.01631 -0.01112 3.11767 -3.13219 -0.00935 0.02426 -3.13608 0.00408 -3.14001 3.13225 -0.01184 0.00588 -3.13166 -3.11976 0.02589 -3.12418 0.02274 0.03017 -3.10609 -0.00841 3.13570 -3.13819 0.00591 0.00326 3.14078 3.13312 -0.01255 -2.26433 -0.15587 1.94125 0.88925 2.99772 -1.18835 3.13636 -0.00395 -0.01057 3.13230 -0.01296 3.12732 -3.13606 0.00422 0.00007 0.00001 -0.00013 0.00014 -0.00006 0.00007 -0.00012 -0.00014 -0.00009 -0.00005 -0.00007 -0.00001 -0.00003 0.00004 -0.00001 0.00000 0.00003 0.00000 0.00003 0.00001 0.00003 0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 0.00004 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00004 0.00003 -0.00004 -0.00005 -0.00002 0.00004 0.00005 0.00008 -0.00002 -0.00003 -0.00002 0.00001 0.00001 0.00002 -0.00006 0.00005 0.00000 -0.00001 0.00000 0.00002 -0.00001 -0.00002 -0.00003 0.00002 0.00001 -0.00002 0.00000 0.00002 0.00003 -0.00002 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00003 0.00003 -0.00006 0.00001 0.00000 -0.00001 0.00003 -0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00004 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00003 0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 0.00003 0.00003 0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00005 -0.00008 -0.00139 0.00038 -0.00005 0.00002 0.00004 0.00005 0.00002 -0.00006 -0.00038 0.00000 -0.00017 -0.00011 -0.00002 0.00005 0.00003 0.00000 0.00007 0.00000 0.00007 0.00002 0.00003 0.00001 0.00002 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0.00010 -0.00002 -0.00031 -0.00044 -0.00007 -0.00016 -0.00014 -0.00023 -0.00022 -0.00013 -0.00022 -0.00013 -0.00010 0.00003 -0.00012 0.00001 0.00008 0.00017 0.00010 0.00019 0.00046 0.00042 0.00042 0.00044 0.00040 0.00040 0.00002 0.00006 -0.00006 -0.00003 0.00011 0.00007 -0.00002 -0.00005 0.00010 0.00006 -0.00092 0.00026 -0.00011 0.00009 -0.00009 -0.00010 -0.00009 -0.00008 -0.00003 -0.00004 0.00006 0.00010 -0.00008 0.00000 0.00002 0.00000 0.00001 0.00000 0.00003 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00002 0.00000 0.00015 0.00001 -0.00025 -0.00014 -0.00006 0.00033 0.00000 0.00044 0.00030 -0.00005 0.00004 -0.00002 -0.00002 0.00006 -0.00012 0.00006 -0.00005 0.00009 -0.00004 0.00007 -0.00005 -0.00001 -0.00007 0.00000 0.00007 -0.00002 -0.00001 0.00003 0.00008 0.00001 -0.00009 0.00001 0.00002 -0.00003 0.00004 -0.00002 -0.00001 -0.00002 -0.00002 0.00004 0.00002 0.00003 -0.00005 0.00001 0.00000 -0.00002 0.00002 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-0.00001 0.00000 0.00010 -0.00007 0.00002 0.00002 0.00002 0.00002 0.00001 -0.00002 -0.00002 0.00001 0.00027 0.00047 -0.00022 -0.00058 -0.00012 0.00016 0.00006 0.00050 0.00065 0.00020 -0.00007 0.00005 0.00003 -0.00007 -0.00014 0.00021 -0.00008 0.00002 0.00006 0.00013 -0.00001 -0.00011 -0.00012 0.00009 0.00002 -0.00010 0.00003 0.00008 0.00015 -0.00007 -0.00007 0.00005 0.00001 -0.00006 -0.00002 0.00004 -0.00002 -0.00002 0.00008 -0.00006 0.00013 0.00014 -0.00027 0.00003 -0.00001 -0.00002 0.00015 -0.00005 -0.00010 0.00002 0.00005 0.00009 -0.00009 -0.00003 -0.00005 -0.00007 -0.00004 0.00012 0.00002 0.00001 -0.00003 0.00108 0.00190 0.00138 0.00220 0.00110 0.00193 -0.00017 -0.00014 -0.00026 -0.00023 0.00036 0.00039 0.00099 0.00054 -0.00032 -0.00027 -0.00028 -0.00028 0.00002 -0.00151 -0.00121 -0.00001 0.00006 -0.00001 0.00006 0.00022 0.00025 0.00019 0.00023 -0.00011 0.00001 -0.00008 0.00003 -0.00001 0.00042 -0.00031 0.00013 -0.00023 -0.00027 0.00006 0.00002 0.00029 0.00008 -0.00020 -0.00040 -0.00015 -0.00016 -0.00018 -0.00020 -0.00008 -0.00003 -0.00019 -0.00014 -0.00011 -0.00019 -0.00007 -0.00015 0.00000 0.00001 -0.00005 -0.00003 0.00012 0.00007 0.00016 0.00011 0.00100 0.00093 0.00096 0.00095 0.00088 0.00092 0.00004 0.00007 0.00012 0.00014 0.00007 0.00005 0.00028 0.00025 3.07655 3.08266 3.79534 3.54279 2.62172 2.77964 2.44452 2.44537 2.67306 1.96784 2.78898 2.65153 2.65526 2.72138 2.66729 2.67460 2.66964 2.06809 2.66546 2.06857 2.66251 2.06522 2.68365 2.68583 2.86677 2.07050 2.07078 2.67113 2.65848 2.06598 2.06507 2.08824 2.08418 2.09098 2.08859 2.08949 2.07609 2.13501 1.80270 1.91451 1.92591 1.87729 1.77504 2.07345 1.98042 1.73441 1.94711 2.16101 2.06096 2.06121 2.06572 2.05954 2.15787 2.11776 2.09341 2.07199 1.99267 2.18189 2.10855 2.05133 2.10759 2.12419 2.05245 2.10380 2.12682 2.08626 2.10115 2.09571 2.07245 2.11053 2.10015 2.11640 2.08028 2.08650 2.11582 2.07939 2.08797 2.07500 2.07896 2.12922 2.09222 2.10755 2.08326 2.07778 2.08318 2.12222 1.94116 1.95025 1.93608 1.88528 1.86853 1.87921 1.93076 1.93322 1.83116 1.92702 1.91935 1.92028 -2.65208 -0.58320 -0.34222 1.72666 1.64604 -2.56827 -0.47569 2.65522 -2.83456 0.29634 1.42447 -1.72782 -3.09029 0.06484 1.03239 -1.11027 3.10148 1.79537 -1.35374 -0.14638 2.98770 -3.10069 0.03580 0.04475 -3.10194 3.13618 0.00791 0.00593 -3.12234 -3.14102 -0.01505 -0.01072 3.11524 -0.00643 3.12225 -3.14060 -0.01191 3.13786 -0.01658 -0.01106 3.11769 -3.13190 -0.00927 0.02407 -3.13649 0.00394 -3.14018 3.13207 -0.01204 0.00580 -3.13169 -3.11995 0.02575 -3.12430 0.02255 0.03010 -3.10624 -0.00841 3.13571 -3.13824 0.00588 0.00337 3.14085 3.13328 -0.01244 -2.26333 -0.15494 1.94222 0.89021 2.99860 -1.18743 3.13641 -0.00388 -0.01045 3.13244 -0.01289 3.12737 -3.13579 0.00447 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000144 0.000030 0.005551 0.001494 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.298539e-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 1 2 2 5 6 7 7 8 9 9 10 10 11 12 12 13 13 14 14 15 15 15 16 17 18 19 19 20 21 21 21 22 22 22 3 4 7 9 11 22 8 8 10 23 18 12 13 11 14 19 16 24 17 25 18 26 16 17 21 27 28 20 20 29 30 31 32 33 34 35 36 1.628 1.6313 2.0096 1.8744 1.3874 1.4709 1.2936 1.2941 1.4146 1.0414 1.4761 1.4032 1.4052 1.4401 1.4115 1.4153 1.4127 1.0944 1.4105 1.0946 1.4089 1.0928 1.4201 1.4213 1.517 1.0957 1.0958 1.4134 1.4068 1.0933 1.0928 1.105 1.1029 1.1065 1.1052 1.1057 1.0986 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 3 3 3 4 4 7 11 1 1 10 5 5 6 1 1 12 7 7 11 2 2 10 9 9 16 9 9 17 10 10 18 16 16 17 12 12 15 13 13 15 8 8 14 11 11 20 18 18 19 15 15 15 31 31 32 2 2 2 34 34 35 1 1 1 1 1 1 2 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 4 7 9 7 9 9 22 10 23 23 6 18 18 12 13 13 11 14 14 10 19 19 16 24 24 17 25 25 18 26 26 17 21 21 15 27 27 15 28 28 14 20 20 20 29 29 19 30 30 31 32 33 32 33 33 34 35 36 35 36 36 122.3113 103.2602 109.7062 110.3797 107.5672 101.6932 118.7966 113.4407 99.3371 111.55 123.8208 118.0815 118.0973 118.3614 118.0108 123.6247 121.3435 119.9422 118.7128 114.1638 125.0139 120.8174 117.539 120.7508 121.7057 117.6028 120.5373 121.8535 119.5252 120.3912 120.0796 118.7394 120.9236 120.3335 121.2619 119.1889 119.549 121.2287 119.1359 119.635 118.8811 119.1073 122.0109 119.8739 120.7544 119.3632 119.0395 119.3605 121.5999 111.2192 111.7385 110.9239 108.0237 107.0606 107.6734 110.6284 110.7674 104.9105 110.409 109.9705 110.0256 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 3 3 4 4 9 9 3 3 4 4 7 7 22 22 11 11 11 1 1 23 23 5 5 6 6 1 1 13 13 1 1 12 12 7 7 14 14 7 7 11 11 2 2 10 10 9 9 24 24 9 9 25 25 10 10 26 26 17 17 21 21 16 16 21 21 16 16 16 17 17 17 8 8 14 14 11 11 29 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 7 7 7 7 7 7 9 9 9 9 9 9 11 11 22 22 22 10 10 10 10 18 18 18 18 12 12 12 12 13 13 13 13 11 11 11 11 14 14 14 14 19 19 19 19 16 16 16 16 17 17 17 17 18 18 18 18 16 16 16 16 17 17 17 17 21 21 21 21 21 21 20 20 20 20 20 20 20 10 23 10 23 10 23 12 13 12 13 12 13 10 19 34 35 36 11 14 11 14 14 20 14 20 16 24 16 24 17 25 17 25 2 19 2 19 18 26 18 26 20 29 20 29 15 27 15 27 15 28 15 28 8 20 8 20 12 27 12 27 13 28 13 28 31 32 33 31 32 33 19 30 19 30 18 30 18 -152.0147 -33.5238 -19.6866 98.8043 94.2477 -147.2614 -27.2453 152.1406 -162.3939 16.992 81.5953 -99.0187 -177.1173 3.6841 59.1703 -63.5986 177.7178 102.8834 -77.5647 -8.3002 171.2518 -177.6556 2.048 2.5644 -177.732 179.6775 0.4388 0.3286 -178.9102 -179.9609 -0.8627 -0.6099 178.4884 -0.368 178.8677 -179.9253 -0.6896 179.7991 -0.9344 -0.6372 178.6293 -179.4613 -0.5357 1.3901 -179.6842 0.2338 -179.9096 179.4649 -0.6785 0.3368 -179.4312 -178.7488 1.4832 -179.0026 1.3028 1.7286 -177.9661 -0.4816 179.6624 -179.8052 0.3387 0.1865 179.9534 179.5143 -0.7189 -129.7366 -8.9305 111.2257 50.9505 171.7566 -68.0872 179.7003 -0.2264 -0.6057 179.4676 -0.7426 179.1824 -179.6832 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 308.2251999999998 AuxInfo=1/0/N:21,22,16,17,20,12,13,19,14,15,18,9,10,11,7,8,5,6,3,4,2,1/E:(3,4)(6,7)(17,18)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1,20.1/rA:36SOO1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;s1;s1;;;s1;s5s6;s1;s7;s2s10;s9;s9;s10;;s12s15;s13s15;s8s14;s11;s18s19;s15;s2;s7;s12;s13;s14;s16;s17;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.378112 0.000000 1.446249 4.787386 0.000000 1.442895 5.100980 2.521600 0.000000 6.640757 6.299670 8.017303 6.057412 0.000000 5.161609 6.243638 6.595302 4.424217 2.161617 0.000000 1.738401 2.649763 2.476933 2.575514 6.009094 5.056957 0.000000 5.452105 5.608938 6.847868 4.874229 1.222135 1.221068 4.944910 0.000000 1.714019 5.058767 2.604662 2.582607 6.703029 5.080865 2.717289 5.511474 0.000000 2.802209 2.344109 3.825589 3.130190 4.731568 4.120102 1.407687 3.761656 3.453237 0.000000 4.108766 1.373783 4.907632 4.539806 4.932171 4.929480 2.455864 4.241789 4.686490 1.445364 0.000000 2.703010 5.402091 2.986945 3.854865 7.808960 6.305922 3.436111 6.660771 1.400607 4.315262 5.308830 0.000000 2.706473 5.811527 3.849630 2.928853 6.005822 4.197000 3.598392 4.836520 1.402079 3.875307 5.139269 2.423043 0.000000 3.197109 3.621804 4.505678 2.986150 3.568478 2.734996 2.465775 2.481588 3.603243 1.392480 2.429554 4.725612 3.513003 0.000000 4.520579 6.991640 5.208609 5.183905 7.689265 6.102630 5.220080 6.651822 2.806571 5.599093 6.562612 2.426067 2.426840 5.501779 0.000000 4.000225 6.382120 4.361680 4.991150 8.249844 6.743421 4.655083 7.161153 2.424545 5.316910 6.217507 1.394060 2.798985 5.561379 1.406238 0.000000 4.001084 6.731540 4.992703 4.312702 6.561994 4.821482 4.774781 5.498289 2.423776 4.963651 6.071204 2.797368 1.392873 4.570937 1.407145 2.430020 0.000000 4.604395 4.133329 5.907117 4.309321 2.312295 2.315678 3.737973 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5.586023 0.000000 2.881193 2.373742 4.062586 3.185556 4.812704 4.178832 1.414558 3.780405 3.757933 0.000000 3.834497 1.387440 4.811675 3.778106 5.013547 5.016050 2.488798 4.273993 5.048597 1.440096 0.000000 2.825078 6.320008 3.171147 4.099380 7.840484 5.918185 3.657760 6.554887 1.403151 4.655075 5.990761 0.000000 2.821684 6.118215 4.093464 3.070570 6.150408 4.314012 3.851021 4.961707 1.405165 4.145291 5.404981 2.475265 0.000000 3.527332 3.672145 4.955059 3.660602 3.645024 2.768070 2.446747 2.484490 3.758146 1.411524 2.453447 4.706257 3.712086 0.000000 4.672976 8.072756 5.443505 5.390884 7.632654 5.432784 5.451818 6.441955 2.798563 5.993294 7.395609 2.468713 2.467398 5.452765 0.000000 4.135820 7.577944 4.558095 5.220449 8.186708 6.057925 4.867533 6.924273 2.407791 5.703757 7.104953 1.412681 2.835630 5.465003 1.420101 0.000000 4.132235 7.408821 5.233541 4.467644 6.603140 4.521039 5.008977 5.455914 2.408420 5.296736 6.620461 2.836883 1.410458 4.642569 1.421275 2.444927 0.000000 4.755852 4.181416 6.224880 4.524942 2.376957 2.377525 3.730604 1.476081 5.011572 2.436687 2.797965 6.032461 4.701575 1.408891 6.475514 6.684641 5.524304 0.000000 5.013623 2.486266 6.136511 4.655276 4.180707 4.807180 3.780071 3.777476 6.053812 2.483011 1.415317 7.089035 6.139197 2.843420 8.181119 8.084283 7.271777 2.430540 0.000000 5.398486 3.745966 6.747961 4.978838 2.774490 3.651801 4.268560 2.491275 6.041605 2.854027 2.442511 7.111081 5.843103 2.468603 7.782726 7.906393 6.798590 1.413446 1.406843 0.000000 6.189956 9.521396 6.913326 6.854556 8.427683 6.171384 6.891369 7.323234 4.315564 7.369270 8.780446 3.859553 3.853049 6.690183 1.517024 2.555826 2.549351 7.589794 9.481960 8.953991 0.000000 5.273566 1.470860 5.666643 5.119891 7.087824 7.431629 4.212769 6.570266 6.901633 3.739300 2.460583 7.752845 7.461954 4.910670 9.504615 9.029071 8.779972 5.121210 2.911986 4.317191 10.957191 0.000000 2.408787 2.263483 2.713784 3.379290 6.848293 6.018068 1.041412 5.783208 3.760871 2.041500 2.564418 4.273672 4.734546 3.321781 6.302852 5.575558 5.928619 4.474879 3.971348 4.752145 7.757468 3.653162 0.000000 2.939895 6.187081 2.744422 4.437476 8.520294 6.703954 3.615420 7.232082 2.176421 4.837060 6.079594 1.094383 3.459223 5.158021 3.467756 2.195080 3.931032 6.547017 7.304814 7.509868 4.749233 7.589495 3.991934 0.000000 2.929564 5.818489 4.388627 2.587665 5.577653 4.019635 3.951823 4.485071 2.176184 3.939712 5.023338 3.457582 1.094636 3.453023 3.467959 3.929865 2.194822 4.218618 5.594308 5.250390 4.742646 7.057013 4.818304 4.348068 0.000000 3.479064 4.550515 4.912246 3.845828 3.975946 2.432859 2.685460 2.692207 3.157333 2.178878 3.452549 3.980860 3.011283 1.092850 4.458861 4.549516 3.736709 2.173178 3.935825 3.452233 5.641020 5.877657 3.695829 4.565481 2.993314 0.000000 4.994310 8.335169 5.160242 6.200169 9.091223 6.930119 5.606975 7.829467 3.403111 6.541468 7.938946 2.169304 3.931292 6.357147 2.179879 1.095667 3.439039 7.599108 8.965555 8.821134 2.762086 9.789580 6.225476 2.522341 5.025473 5.433402 0.000000 4.988509 8.057602 6.195964 5.047252 6.398744 4.366962 5.821611 5.378090 3.403630 5.898278 7.152363 3.932683 2.166849 5.058652 2.181983 3.439569 1.095809 5.701393 7.624989 6.984906 2.752538 9.375448 6.778416 5.026814 2.521948 4.184312 4.347034 0.000000 5.861977 2.777442 6.860382 5.402273 4.831221 5.771941 4.671302 4.652865 7.045863 3.477323 2.186502 8.087473 7.155333 3.936660 9.249433 9.129034 8.320516 3.420748 1.093259 2.163969 10.563014 2.609680 4.684587 8.246743 6.561445 5.028994 10.004771 8.657303 0.000000 6.433394 4.662909 7.808552 5.888618 2.428660 3.973148 5.360742 2.688514 7.013499 3.946292 3.444234 8.106584 6.684811 3.446535 8.597225 8.829743 7.557697 2.169474 2.187346 1.092777 9.688322 5.001969 5.832301 8.554214 6.021773 4.336155 9.755366 7.618201 2.515614 0.000000 6.670361 9.717523 7.570940 7.235122 7.890374 5.641770 7.162036 6.870039 4.827026 7.453824 8.846887 4.546035 4.168737 6.593406 2.176224 3.339917 2.813498 7.334378 9.407231 8.732593 1.105038 11.137614 8.096588 5.479563 4.928472 5.523974 3.614783 2.702589 10.492956 9.377175 0.000000 6.682618 9.985286 7.215217 7.541464 9.195900 6.916559 7.280042 8.064381 4.837149 7.886522 9.320710 4.076854 4.644931 7.293897 2.181071 2.668022 3.468248 8.272351 10.101107 9.635535 1.102890 11.444512 8.083571 4.780859 5.620600 6.232064 2.417154 3.818135 11.186027 10.408871 1.786520 0.000000 6.659992 10.177548 7.344273 7.167080 9.043802 6.843242 7.604038 7.982171 4.819049 8.078474 9.456241 4.463477 4.238886 7.417061 2.173619 3.231709 2.922916 8.275369 10.143685 9.613560 1.106493 11.586792 8.451485 5.358576 5.029574 6.409442 3.440694 2.911776 11.207741 10.323096 1.778450 1.783722 0.000000 5.480857 2.128489 6.004894 4.989203 6.952333 7.468268 4.712832 6.541026 7.121938 4.086879 2.766387 8.117639 7.526954 5.116814 9.730553 9.376340 8.872890 5.152488 2.894877 4.228124 11.183280 1.105248 4.287320 8.058923 6.977128 6.121717 10.213571 9.377530 2.422840 4.788389 11.345246 11.759127 11.737723 0.000000 6.088061 2.130586 6.541907 6.012115 7.003201 7.554307 4.757717 6.607903 7.592703 4.137323 2.799387 8.397229 8.116347 5.175073 10.075282 9.618680 9.373294 5.210714 2.910157 4.266758 11.483712 1.105724 4.257455 8.239232 7.728256 6.178230 10.351274 9.939782 2.400947 4.820728 11.586355 11.946909 12.177243 1.815637 0.000000 5.495184 2.049870 5.569658 5.471618 8.135329 8.338090 4.580214 7.551541 7.229717 4.420218 3.324213 7.973388 7.941913 5.710572 9.916671 9.312013 9.282092 6.084669 3.977674 5.375824 11.397048 1.098615 3.816010 7.674047 7.614125 6.598352 10.008463 9.956689 3.704736 6.094122 11.667862 11.825551 12.011069 1.804977 1.805976 0.000000 0.3221136 0.1891002 0.1284555 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= 244 246 246 246 246 MxSgAt= 36 MxSgA2= 36. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13530 NPrTT= 69138 LenC2= 11484 LenP2D= 35664. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 3.98D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 249 249 250 250 250 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1423.13433430325 -1423.37864209138 -0.244307788125 -1423.61732025345 -0.238678162077 -1422.12574356864 1.491576684813 -1423.74202377325 -1.616280204609 -1423.80930533219 -0.067281558938 -1423.83779510091 -0.028489768729 -1423.87451813610 -0.036723035183 -1423.88282494137 -0.008306805276 -1423.88333358926 -0.000508647886 -1423.88340730311 -0.000073713853 -1423.88341174230 -0.000004439182 -1423.88341239946 -0.000000657169 -1423.88341261026 -0.000000210794 -1423.88341248948 0.000000120778 -1423.88341275737 -0.000000267890 -1423.88341301993 -0.000000262565 -1423.88341302464 -0.000000004707 -1423.88341302499 -0.000000000352 -1423.88341302513 -0.000000000134 -1423.88341302506 0.000000000064 -1423.88341303 21 1.420427434212e+03 -7.310106453915e+03 2.481795834865e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795326. IVT= 218302 IEndB= 218302 NGot= 939524096 MDV= 398215939 LenX= 398215939 LenY= 398149962 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.49462047e+00 2.29379809e-01 -2.98546967e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 16 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.006884028 0.056285770 -0.099597186 -0.008010912 -0.006432352 0.001648393 -0.117372839 -0.141133389 -0.001674923 0.120882372 0.021885166 0.142086131 0.083244588 0.037544274 -0.029330438 -0.050544528 0.023072473 0.080929571 0.030240846 -0.007246309 -0.043437483 -0.027027760 -0.051244011 -0.044053006 -0.032356862 0.058188372 -0.008339391 -0.002337666 -0.001433764 -0.005239796 -0.013754526 -0.000582463 0.018179759 -0.005123270 -0.017672807 -0.006498781 0.018083816 -0.001783620 0.009721917 0.002711281 0.012076266 0.015188530 -0.002593622 0.004515923 -0.001649663 -0.000676698 0.000689878 -0.000010323 -0.000899685 0.001828520 -0.000046085 -0.006817075 -0.007901393 -0.000802621 0.006268333 0.003028295 -0.002029835 0.012092690 0.006411296 -0.006678000 -0.007191596 0.012498261 -0.001894145 -0.012248841 -0.008600768 0.001048765 -0.004686781 0.004945868 0.007413262 0.000890369 -0.001055390 0.000776506 -0.002318524 -0.000707609 -0.000326149 0.002838915 -0.000849303 -0.006803809 -0.003508548 0.000189186 -0.002078254 0.001418786 0.002910174 0.001305109 0.000730531 -0.001099208 -0.003520808 -0.000972696 0.000184108 0.001826627 0.002420899 0.002285198 -0.000471100 -0.002242111 -0.002212246 -0.001914726 -0.000674264 0.001641649 0.002976169 0.007027777 -0.002303625 -0.002170386 0.001784175 0.003668526 -0.006951201 0.003839397 -0.001590944 -0.007582630 0.142086131 0.032881522 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1423.97023786625 -1423.97029512102 -0.000057254761 -1423.97027802113 0.000017099887 -1423.97029560088 -0.000017579754 -1423.97029630103 -0.000000700148 -1423.97029636743 -0.000000066400 -1423.97029639608 -0.000000028645 -1423.97029639653 -0.000000000452 -1423.97029639662 -0.000000000095 -1423.97029639669 -0.000000000069 -1423.97029639666 0.000000000027 -1423.97029640 11 1.418200878075e+03 -7.187014403645e+03 2.422315594574e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795326. IVT= 218302 IEndB= 218302 NGot= 939524096 MDV= 398215939 LenX= 398215939 LenY= 398149962 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.295457 -18.836149 -18.798232 -18.798188 -18.776033 -18.774900 -14.209774 -14.041397 -10.008271 -9.980540 -9.977944 -9.976303 -9.965253 -9.948339 -9.945446 -9.944352 -9.943149 -9.939920 -9.938894 -9.931404 -9.929962 -9.908748 -7.887246 -5.907421 -5.905237 -5.904063 -1.106693 -1.013554 -0.976505 -0.951117 -0.887749 -0.860266 -0.812901 -0.811013 -0.745268 -0.737121 -0.706046 -0.705124 -0.689255 -0.667077 -0.629208 -0.614530 -0.582126 -0.578943 -0.553332 -0.541156 -0.516383 -0.492329 -0.489141 -0.480963 -0.467387 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5.334276 5.395451 13.882865 13.812357 13.877851 29.755672 57.410394 57.407618 57.390383 57.411719 57.411165 57.407439 57.406486 57.402494 57.396323 57.384752 57.397396 57.397054 57.384090 57.384088 80.066625 80.068200 105.855563 105.853273 105.851763 105.841217 105.838205 495.412702 1.418200878075D+03 PT10681.600S 2018-02-26T19:32:20.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 S O O O O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H 1.158007 -0.275842 -0.556318 -0.524344 -0.192693 -0.197183 -0.796646 0.024810 -0.096520 0.428982 0.173751 -0.228302 -0.210600 -0.446726 0.484935 -0.410608 -0.358553 0.364243 -0.287857 -0.422422 -0.814770 -0.532272 0.383876 0.274772 0.278998 0.307025 0.251110 0.255759 0.254788 0.279910 0.239836 0.231010 0.243713 0.235524 0.231742 0.248864 0.00000 -18.77490 -14.20977 -14.04140 -10.00827 -9.98054 -9.97794 -9.97630 -9.96525 -9.94834 -9.94545 -9.94435 -9.94315 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41.55902 191.64600 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 0.74109 1.22728 0.97887 1.00401 1.15090 0.60302 1.79661 1.79691 1.79646 0.20872 0.20911 0.20985 0.69929 0.69861 0.68479 0.36205 0.45337 0.46198 1.13230 0.85939 0.94256 0.90071 1.17034 1.01435 1.25196 0.36319 0.20048 0.43283 1.13288 0.85888 0.98201 1.01577 0.99920 1.08031 1.17532 0.38240 0.41755 0.48211 1.13288 0.85888 0.98227 1.01446 1.02004 1.22181 1.01185 0.39538 0.49417 0.38405 1.13276 0.85883 0.99070 0.92975 0.89913 1.28881 1.09856 0.20105 0.42594 0.38805 1.13276 0.85883 0.99040 0.93026 1.08227 1.15158 1.05266 0.30034 0.35321 0.36464 1.15982 0.83032 0.86628 0.91421 0.99261 1.06949 0.84108 0.23533 0.34020 0.28976 1.15966 0.83047 0.89421 0.64786 0.94450 0.99584 0.96817 0.05672 0.19499 0.28977 1.17444 0.81390 0.75093 0.58265 0.89801 0.79509 0.88247 0.04899 0.01622 0.10080 1.17432 0.81398 0.75782 0.36905 0.83657 0.90882 0.84588 -0.10564 -0.05179 0.19559 1.17447 0.81386 0.77924 0.32507 0.95037 0.77308 0.80054 -0.00510 -0.00581 0.15892 1.17439 0.81404 0.75680 0.53661 0.87412 0.89337 0.84427 0.04327 0.09111 0.20118 1.17439 0.81403 0.75599 0.53960 0.91652 0.87581 0.82243 0.19578 0.01203 0.12723 1.17436 0.81395 0.75595 0.57012 0.93701 0.90653 0.77647 0.14830 0.15546 0.20132 1.17447 0.81404 0.76359 0.38748 0.87473 0.86874 0.81420 -0.12269 -0.04943 0.02408 1.17441 0.81405 0.75438 0.55246 0.90181 0.87184 0.83346 0.21305 0.10910 0.16502 1.17439 0.81405 0.75282 0.56233 0.88433 0.88303 0.84348 0.06651 0.13572 0.22031 1.17435 0.81400 0.76487 0.36084 0.94515 0.79311 0.84921 -0.25734 -0.03589 0.18042 1.17430 0.81412 0.74722 0.53438 0.91033 0.91246 0.82090 0.04658 0.07840 0.24587 1.17438 0.81402 0.75441 0.58362 0.95925 0.88836 0.76240 0.13419 0.12382 0.19346 1.17418 0.81433 0.72331 0.73505 0.92437 0.88326 0.92845 0.22661 0.16021 0.22815 1.17436 0.81429 0.75030 0.69440 0.85414 0.82322 0.95559 0.14795 0.13715 0.17528 0.48592 0.19073 0.50760 0.21145 0.50627 0.20193 0.50315 0.18402 0.51438 0.24026 0.51328 0.23822 0.51307 0.23315 0.50591 0.20666 0.50683 0.25294 0.51053 0.26108 0.50580 0.25317 0.51005 0.25076 0.51085 0.25848 0.51139 0.23032 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 S O O O O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.917090 -0.268116 -0.526433 -0.515778 -0.213589 -0.216961 -0.539092 0.017801 -0.063499 0.255404 0.235359 -0.229169 -0.233796 -0.439475 0.450778 -0.389577 -0.336975 0.411300 -0.284550 -0.387923 -0.797919 -0.526681 0.323351 0.280953 0.291798 0.312827 0.245358 0.248493 0.253776 0.287424 0.240229 0.228394 0.241028 0.239194 0.230676 0.258296 0.00000 6.95192959e-03 -4.18807249e-01 -1.04142430e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0177 -1.0645 -2.6470 2.8531 -122.7323 -137.1338 -125.4103 -39.7403 -14.1515 19.9291 5.6931 -8.7083 3.0152 -39.7403 -14.1515 19.9291 87.8211 -62.7757 146.7479 43.0184 -6.9953 25.9649 68.6396 -23.8283 16.5658 16.8305 -5213.8493 -3476.6576 -1748.0322 -115.1782 791.4494 -40.0980 -466.5605 818.2509 -580.2978 -1495.7994 -1140.2446 -714.0290 -108.8043 111.0545 25.4937 0 -1423.9702964 4.862E-9 5.348E-5 4.2327031,-6.474411,2.2417079,-29.545948,-10.5213159,14.8168163 C01 [X(C14H14N2O5S1)] 0.0069519 -0.4188072 -1.0414243 @ 0.000126732 -0.000108672 -0.000183365 0.000019189 0.000121383 0.000034237 -0.000076507 -0.000017019 -0.000007279 0.000030666 0.000037390 -0.000002709 -0.000120096 -0.000024084 0.000000597 0.000119984 -0.000078671 -0.000035535 0.000054966 -0.000032508 0.000182457 -0.000003319 0.000029755 0.000012786 -0.000115756 0.000185327 0.000072736 -0.000116313 0.000016337 -0.000043726 -0.000030964 -0.000085381 -0.000040511 0.000027106 -0.000047916 -0.000032098 0.000029939 -0.000067263 -0.000003437 0.000009249 -0.000084360 -0.000019748 0.000002187 0.000005097 0.000000569 -0.000013619 0.000020717 0.000004114 -0.000009903 0.000025980 0.000019823 0.000032410 0.000165646 0.000073310 0.000005122 0.000003687 -0.000007647 -0.000020627 -0.000053267 -0.000024343 0.000024606 -0.000025545 0.000004706 0.000021684 -0.000062530 -0.000020129 0.000014451 0.000047385 0.000017415 -0.000007250 0.000008039 0.000000816 0.000011505 -0.000006835 -0.000011738 -0.000009973 0.000015162 -0.000000432 0.000006701 0.000006622 0.000004682 0.000000381 -0.000001088 0.000001596 0.000002481 -0.000007257 0.000005566 0.000005098 -0.000007947 -0.000001635 0.000002743 0.000012810 0.000001831 -0.000003463 0.000014284 0.000009902 0.000003405 0.000013340 0.000009433 -0.000017620 0.000003006 -0.000013375 -0.000014980 -0.000006247 0.000003836 0.000009785 -0.000015378 -0.000012707 308.2251999999998 AuxInfo=1/0/N:21,22,16,17,20,12,13,19,14,15,18,9,10,11,7,8,5,6,3,4,2,1/E:(3,4)(6,7)(17,18)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1,20.1/rA:36SOO1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;s1;s1;;;s1;s5s6;s1;s7;s2s10;s9;s9;s10;;s12s15;s13s15;s8s14;s11;s18s19;s15;s2;s7;s12;s13;s14;s16;s17;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000264512 EM64L-G09RevD.01 26-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C14H14N2O5S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 308.2251999999998 0 1 AuxInfo=1/0/N:21,22,16,17,20,12,13,19,14,15,18,9,10,11,7,8,5,6,3,4,2,1/E:(3,4)(6,7)(17,18)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1,20.1/rA:36SOO1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;s1;s1;;;s1;s5s6;s1;s7;s2s10;s9;s9;s10;;s12s15;s13s15;s8s14;s11;s18s19;s15;s2;s7;s12;s13;s14;s16;s17;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20844.inp" -scrdir="/scratch/" chk=000264512-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 000264512 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 32 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 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 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 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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 0.000071 0.082315 0.028445 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.639393e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1922.5275899747 256 596 256 84 84 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 0 308.2251999999998 AuxInfo=1/0/N:21,22,16,17,20,12,13,19,14,15,18,9,10,11,7,8,5,6,3,4,2,1/E:(3,4)(6,7)(17,18)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1,20.1/rA:36SOO1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;s1;s1;;;s1;s5s6;s1;s7;s2s10;s9;s9;s10;;s12s15;s13s15;s8s14;s11;s18s19;s15;s2;s7;s12;s13;s14;s16;s17;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.961831 0.000000 1.627959 4.486433 0.000000 1.631283 4.046927 2.854878 0.000000 6.916469 6.390701 8.466744 6.481129 0.000000 5.661504 6.347481 7.206602 5.560197 2.282872 0.000000 2.009630 2.744465 2.861766 2.997158 6.069796 5.051283 0.000000 5.750426 5.656974 7.297769 5.475246 1.293611 1.294057 4.931001 0.000000 1.874426 5.502789 2.867338 2.832022 6.839225 5.078254 3.013133 5.586023 0.000000 2.881193 2.373742 4.062586 3.185557 4.812704 4.178832 1.414559 3.780405 3.757933 0.000000 3.834496 1.387440 4.811676 3.778106 5.013547 5.016050 2.488798 4.273992 5.048597 1.440095 0.000000 2.825078 6.320007 3.171147 4.099380 7.840484 5.918185 3.657759 6.554887 1.403151 4.655075 5.990761 0.000000 2.821685 6.118215 4.093465 3.070571 6.150408 4.314011 3.851021 4.961707 1.405166 4.145292 5.404982 2.475265 0.000000 3.527331 3.672145 4.955060 3.660602 3.645024 2.768070 2.446747 2.484489 3.758146 1.411525 2.453448 4.706257 3.712085 0.000000 4.672976 8.072756 5.443505 5.390884 7.632654 5.432784 5.451818 6.441954 2.798563 5.993294 7.395609 2.468713 2.467398 5.452764 0.000000 4.135820 7.577944 4.558095 5.220448 8.186708 6.057924 4.867532 6.924272 2.407790 5.703757 7.104953 1.412681 2.835630 5.465002 1.420102 0.000000 4.132235 7.408821 5.233541 4.467644 6.603140 4.521039 5.008977 5.455914 2.408421 5.296737 6.620462 2.836883 1.410458 4.642569 1.421274 2.444927 0.000000 4.755851 4.181417 6.224881 4.524943 2.376957 2.377525 3.730604 1.476080 5.011572 2.436687 2.797965 6.032461 4.701575 1.408891 6.475514 6.684641 5.524304 0.000000 5.013623 2.486266 6.136511 4.655277 4.180708 4.807180 3.780071 3.777476 6.053813 2.483011 1.415316 7.089035 6.139197 2.843420 8.181119 8.084283 7.271778 2.430540 0.000000 5.398485 3.745966 6.747961 4.978839 2.774490 3.651801 4.268561 2.491276 6.041606 2.854027 2.442511 7.111081 5.843103 2.468603 7.782727 7.906393 6.798590 1.413447 1.406844 0.000000 6.189956 9.521396 6.913326 6.854556 8.427683 6.171384 6.891369 7.323234 4.315564 7.369271 8.780446 3.859553 3.853049 6.690183 1.517024 2.555826 2.549351 7.589794 9.481960 8.953991 0.000000 5.273565 1.470860 5.666643 5.119891 7.087824 7.431628 4.212769 6.570265 6.901633 3.739299 2.460583 7.752844 7.461954 4.910670 9.504614 9.029071 8.779972 5.121210 2.911986 4.317191 10.957190 0.000000 2.408787 2.263483 2.713785 3.379290 6.848293 6.018068 1.041413 5.783209 3.760872 2.041500 2.564419 4.273672 4.734547 3.321781 6.302853 5.575558 5.928619 4.474879 3.971348 4.752146 7.757469 3.653162 0.000000 2.939894 6.187080 2.744422 4.437475 8.520293 6.703954 3.615419 7.232081 2.176421 4.837060 6.079594 1.094383 3.459223 5.158021 3.467756 2.195080 3.931032 6.547016 7.304813 7.509868 4.749233 7.589495 3.991934 0.000000 2.929564 5.818488 4.388627 2.587665 5.577654 4.019635 3.951822 4.485071 2.176183 3.939712 5.023338 3.457582 1.094635 3.453023 3.467958 3.929865 2.194822 4.218618 5.594308 5.250390 4.742646 7.057012 4.818304 4.348066 0.000000 3.479063 4.550515 4.912246 3.845829 3.975946 2.432858 2.685460 2.692207 3.157333 2.178878 3.452549 3.980860 3.011283 1.092849 4.458861 4.549516 3.736709 2.173178 3.935825 3.452234 5.641020 5.877657 3.695830 4.565480 2.993313 0.000000 4.994310 8.335169 5.160242 6.200169 9.091224 6.930119 5.606974 7.829467 3.403111 6.541469 7.938947 2.169304 3.931292 6.357147 2.179880 1.095668 3.439040 7.599108 8.965556 8.821134 2.762087 9.789580 6.225476 2.522341 5.025473 5.433402 0.000000 4.988509 8.057602 6.195964 5.047252 6.398744 4.366962 5.821610 5.378090 3.403630 5.898278 7.152364 3.932683 2.166849 5.058652 2.181982 3.439568 1.095809 5.701393 7.624990 6.984907 2.752537 9.375448 6.778417 5.026813 2.521949 4.184312 4.347034 0.000000 5.861976 2.777442 6.860382 5.402274 4.831221 5.771940 4.671302 4.652864 7.045863 3.477322 2.186502 8.087473 7.155333 3.936660 9.249433 9.129033 8.320517 3.420748 1.093258 2.163969 10.563014 2.609680 4.684587 8.246742 6.561445 5.028995 10.004771 8.657303 0.000000 6.433394 4.662909 7.808552 5.888618 2.428661 3.973149 5.360743 2.688515 7.013499 3.946292 3.444234 8.106585 6.684811 3.446535 8.597226 8.829743 7.557697 2.169475 2.187346 1.092776 9.688323 5.001968 5.832301 8.554213 6.021774 4.336156 9.755366 7.618202 2.515613 0.000000 6.670360 9.717522 7.570939 7.235122 7.890374 5.641770 7.162035 6.870038 4.827026 7.453823 8.846887 4.546035 4.168736 6.593405 2.176224 3.339916 2.813497 7.334377 9.407231 8.732593 1.105038 11.137613 8.096587 5.479563 4.928471 5.523973 3.614783 2.702588 10.492955 9.377175 0.000000 6.682618 9.985286 7.215217 7.541464 9.195900 6.916558 7.280041 8.064381 4.837149 7.886522 9.320710 4.076853 4.644930 7.293896 2.181071 2.668022 3.468247 8.272351 10.101107 9.635535 1.102890 11.444512 8.083571 4.780859 5.620600 6.232064 2.417154 3.818135 11.186027 10.408871 1.786521 0.000000 6.659992 10.177548 7.344273 7.167080 9.043802 6.843241 7.604037 7.982170 4.819049 8.078474 9.456241 4.463477 4.238885 7.417060 2.173619 3.231709 2.922915 8.275369 10.143685 9.613560 1.106493 11.586791 8.451485 5.358576 5.029574 6.409441 3.440695 2.911775 11.207740 10.323096 1.778450 1.783722 0.000000 5.480857 2.128489 6.004894 4.989203 6.952333 7.468269 4.712833 6.541026 7.121938 4.086879 2.766387 8.117640 7.526954 5.116814 9.730554 9.376340 8.872891 5.152488 2.894877 4.228124 11.183281 1.105248 4.287321 8.058923 6.977128 6.121718 10.213571 9.377531 2.422840 4.788389 11.345246 11.759127 11.737723 0.000000 6.088061 2.130586 6.541907 6.012115 7.003200 7.554306 4.757718 6.607902 7.592703 4.137322 2.799387 8.397229 8.116347 5.175073 10.075282 9.618680 9.373294 5.210714 2.910156 4.266757 11.483712 1.105724 4.257455 8.239232 7.728256 6.178230 10.351274 9.939782 2.400946 4.820728 11.586355 11.946909 12.177243 1.815637 0.000000 5.495184 2.049870 5.569659 5.471618 8.135330 8.338090 4.580215 7.551541 7.229717 4.420218 3.324213 7.973388 7.941913 5.710573 9.916671 9.312013 9.282092 6.084669 3.977674 5.375824 11.397048 1.098615 3.816010 7.674047 7.614125 6.598353 10.008463 9.956689 3.704736 6.094122 11.667861 11.825551 12.011069 1.804977 1.805977 0.000000 C14H14N2O5S 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 0 308.2251999999998 AuxInfo=1/0/N:21,22,16,17,20,12,13,19,14,15,18,9,10,11,7,8,5,6,3,4,2,1/E:(3,4)(6,7)(17,18)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1,20.1/rA:36SOO1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;s1;s1;;;s1;s5s6;s1;s7;s2s10;s9;s9;s10;;s12s15;s13s15;s8s14;s11;s18s19;s15;s2;s7;s12;s13;s14;s16;s17;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3221136 0.1891002 0.1284555 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= 13530 NPrTT= 69138 LenC2= 11484 LenP2D= 35664. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 3.98D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 249 249 250 250 250 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1423.16033695207 -1423.37626348756 -0.215926535483 -1422.67942732665 0.696836160908 -1423.00853668436 -0.329109357706 -1423.85913956481 -0.850602880450 -1422.60207200010 1.257067564701 -1423.74128959373 -1.139217593629 -1423.88264610856 -0.141356514823 -1423.96821182085 -0.085565712288 -1423.96950694802 -0.001295127178 -1423.97023928847 -0.000732340443 -1423.97028795079 -0.000048662320 -1423.97029366059 -0.000005709799 -1423.97022779933 0.000065861256 -1423.97022593267 0.000001866661 -1423.97022824004 -0.000002307373 -1423.97022816263 0.000000077409 -1423.97022842786 -0.000000265231 -1423.97022863319 -0.000000205330 -1423.97022863793 -0.000000004740 -1423.97022863877 -0.000000000839 -1423.97022863885 -0.000000000078 -1423.97022863894 -0.000000000085 -1423.97022864 23 1.418201182651e+03 -7.187014991322e+03 2.422315990057e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=549795746. IVT= 218722 IEndB= 218722 NGot= 939524096 MDV= 398215519 LenX= 398215519 LenY= 398149542 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= 32896 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= 939523476 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=549587867. 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.44D-14 1.00D-09 XBig12= 1.06D+03 1.61D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.44D-14 1.00D-09 XBig12= 9.91D+02 1.22D+01. 108 vectors produced by pass 2 Test12= 1.44D-14 1.00D-09 XBig12= 2.33D+00 2.55D-01. 108 vectors produced by pass 3 Test12= 1.44D-14 1.00D-09 XBig12= 1.89D-03 4.57D-03. 93 vectors produced by pass 4 Test12= 1.44D-14 1.00D-09 XBig12= 3.52D-07 5.97D-05. 21 vectors produced by pass 5 Test12= 1.44D-14 1.00D-09 XBig12= 2.80D-11 5.60D-07. 3 vectors produced by pass 6 Test12= 1.44D-14 1.00D-09 XBig12= 5.49D-15 7.19D-09. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 549 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 235.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 305.614 -10.736 269.400 15.615 16.161 130.622 593.714 18.026 661.192 56.495 67.399 312.837 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3299.400S 2018-02-26T19:46:15.000+01:00 -88.29546 -18.83614 -18.79823 -18.79819 -18.77604 -18.77490 -14.20977 -14.04139 -10.00825 -9.98054 -9.97793 -9.97629 -9.96526 -9.94832 -9.94543 -9.94434 -9.94314 -9.93992 -9.93889 -9.93140 -9.92995 -9.90875 -7.88725 -5.90742 -5.90524 -5.90406 -1.10669 -1.01355 -0.97650 -0.95112 -0.88775 -0.86026 -0.81289 -0.81100 -0.74526 -0.73712 -0.70604 -0.70512 -0.68925 -0.66708 -0.62921 -0.61453 -0.58212 -0.57894 -0.55333 -0.54115 -0.51637 -0.49232 -0.48914 -0.48096 -0.46739 -0.45407 -0.44854 -0.44529 -0.44097 -0.43221 -0.43075 -0.42708 -0.40868 -0.40549 -0.40393 -0.40122 -0.39395 -0.39177 -0.37485 -0.36443 -0.35866 -0.34298 -0.33936 -0.32598 -0.32118 -0.31661 -0.29114 -0.27352 -0.26661 -0.25772 -0.25631 -0.25543 -0.25068 -0.24877 -0.24607 -0.24237 -0.23669 -0.21327 -0.13625 -0.12681 -0.08180 -0.06564 -0.05790 -0.04198 -0.02461 -0.00267 0.00705 0.01141 0.05372 0.06733 0.07050 0.08020 0.08134 0.09407 0.09763 0.09936 0.11851 0.12570 0.13025 0.13597 0.13982 0.13995 0.14474 0.14877 0.15351 0.16412 0.16578 0.16802 0.17137 0.18458 0.19430 0.20421 0.20696 0.22079 0.22640 0.23457 0.24998 0.25513 0.26157 0.26479 0.27072 0.27860 0.28891 0.29516 0.29853 0.30953 0.31053 0.31696 0.31899 0.32670 0.33253 0.33609 0.34453 0.34736 0.35231 0.36353 0.36739 0.37254 0.37530 0.37736 0.38381 0.39047 0.39596 0.40134 0.40487 0.40742 0.41620 0.43395 0.44731 0.45742 0.47406 0.47736 0.47792 0.49366 0.50636 0.51092 0.52542 0.53646 0.55340 0.56583 0.57641 0.58413 0.59146 0.60006 0.60293 0.60362 0.61889 0.62482 0.64848 0.65387 0.66982 0.67625 0.69044 0.70630 0.71024 0.71864 0.72905 0.74297 0.74497 0.76213 0.77173 0.78121 0.79490 0.81332 0.82197 0.83667 0.84628 0.87650 0.88834 0.88934 0.89698 0.92033 0.92454 0.95130 0.96292 0.97807 0.98676 1.00248 1.01916 1.02480 1.02542 1.04517 1.05643 1.05859 1.07796 1.09609 1.11308 1.14584 1.16142 1.17785 1.21401 1.25196 1.25958 1.29710 1.34118 1.34952 1.38592 1.41517 1.43476 1.46409 1.54771 1.59890 1.75767 1.76437 5.06867 5.08566 5.14003 7.40257 22.23227 22.27120 22.48400 22.50711 22.52608 22.54919 22.55845 22.59217 22.62127 22.63528 22.67674 22.68404 22.74865 22.75885 31.34604 31.50396 41.41912 41.43394 41.44969 41.52134 41.55902 191.64600 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 S O O O O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.917131 -0.268168 -0.526442 -0.515766 -0.213605 -0.216970 -0.539091 0.017779 -0.063564 0.255342 0.235486 -0.229217 -0.233743 -0.439538 0.450814 -0.389683 -0.336883 0.411421 -0.284603 -0.387832 -0.797983 -0.526696 0.323336 0.280954 0.291781 0.312858 0.245370 0.248502 0.253758 0.287378 0.240248 0.228411 0.241047 0.239200 0.230667 0.258301 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 S O O O O O N N C C C C C C C C C C C C C C 0.917131 -0.268168 -0.526442 -0.515766 -0.213605 -0.216970 -0.215754 0.017779 -0.063564 0.255342 0.235486 0.051736 0.058038 -0.126680 0.450814 -0.144313 -0.088381 0.411421 -0.030845 -0.100454 -0.088277 0.201471 0.00000 6.09668815e-01 -5.25168330e-01 -7.82727729e-01 3.05614228e+02 -1.07357520e+01 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