Gaussian 09 GINC-KIMIK2069 CBGUSER 000266482 EM64L-G09RevD.01 3-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 282.21439999999984 0 1 AuxInfo=1/0/N:20,12,14,16,13,11,17,15,18,10,19,9,6,7,8,5,4,3,2,1/CRV:4.3,7.3,8.3,9.3,11.3,13.2,14.2,15.2/rA:35SOOONN2N2N2NCCCCCC3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;;;;s2s5;s3s10;s11;s2s12;s4s13;s5s7;s5s6;s6s15;s1s8s17;s7s8s9;s1;s10;s11;s12;s12;s13;s14;s14;s3;s16;s4;s9;s9;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21224.inp" -scrdir="/scratch/" chk=000266482.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 000266482 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 32 16 16 16 14 14 14 14 14 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 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 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 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 2 2 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 9 10 10 11 11 12 12 12 13 13 14 14 15 16 17 20 20 20 18 20 10 13 11 28 14 30 10 15 16 16 17 15 19 18 19 19 31 32 11 21 12 22 13 23 24 14 25 26 27 17 29 18 33 34 35 1.7395 1.7998 1.427 1.4662 1.4242 0.9918 1.4298 0.9823 1.4828 1.3975 1.441 1.333 1.4061 1.371 1.3823 1.3464 1.4042 1.3866 1.0085 1.0104 1.5654 1.1179 1.534 1.1109 1.5317 1.1122 1.1025 1.5364 1.1129 1.1052 1.1074 1.4471 1.0826 1.412 1.0988 1.0974 1.0982 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 18 10 11 14 10 10 15 16 15 18 19 19 31 2 2 2 5 5 11 3 3 3 10 10 12 11 11 11 13 13 23 2 2 2 12 12 14 4 4 4 13 13 26 5 5 7 5 5 6 6 6 15 1 1 8 7 7 8 1 1 1 33 33 34 1 2 3 4 5 5 5 6 7 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 20 13 28 30 15 16 16 17 19 19 31 32 32 5 11 21 11 21 21 10 12 22 12 22 22 13 23 24 23 24 24 12 14 25 14 25 25 13 26 27 26 27 27 7 17 17 6 29 29 15 18 18 8 17 17 8 9 9 33 34 35 34 35 35 104.6834 110.7821 109.2165 110.1801 125.7476 128.0717 106.1284 106.2107 112.674 118.464 118.9404 118.4939 116.8715 107.3658 107.937 106.0902 111.51 109.9991 113.5833 108.5645 107.7728 109.6285 104.293 113.1961 113.0924 105.3281 109.2649 112.1017 111.4249 113.316 105.4639 106.1515 108.2405 102.6257 114.0063 113.9079 110.9847 109.8106 110.0525 102.7617 111.8547 112.3689 109.6191 129.0983 105.7696 125.1321 112.1313 120.5077 127.3596 109.7579 133.7753 116.4636 120.1572 119.0725 120.7694 126.4732 117.4817 115.9972 111.951 107.9009 111.9187 108.8299 107.2708 108.9003 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 20 20 18 18 18 13 13 13 10 10 10 28 28 28 30 30 30 15 15 15 16 16 16 10 10 16 16 10 10 15 15 17 17 16 16 19 19 15 15 19 19 18 18 31 31 32 32 2 2 2 5 5 5 21 21 21 3 3 3 10 10 10 22 22 22 11 11 11 23 23 23 24 24 24 2 2 2 12 12 12 25 25 25 5 5 7 7 6 6 15 15 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 17 17 17 17 18 18 20 20 20 10 10 10 13 13 13 11 11 11 14 14 14 10 10 10 10 10 10 15 15 15 15 16 16 16 16 16 16 17 17 15 15 19 19 18 18 19 19 19 19 19 19 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 8 17 33 34 35 5 11 21 12 14 25 10 12 22 13 26 27 2 11 21 2 11 21 7 17 7 17 6 29 6 29 5 29 15 18 5 17 8 9 1 17 7 9 7 8 7 8 3 12 22 3 12 22 3 12 22 13 23 24 13 23 24 13 23 24 2 14 25 2 14 25 2 14 25 4 26 27 4 26 27 4 26 27 6 18 6 18 1 8 1 8 -0.6489 179.6903 -58.2883 -178.0156 62.1896 -113.9047 6.4288 128.5044 -19.1514 103.6283 -138.9695 81.5999 -165.9959 -42.519 -66.4837 57.0682 173.758 169.0919 51.0522 -75.8941 -13.9094 -131.9491 101.1045 -2.0655 177.9543 -179.6063 0.4135 -177.9525 1.6495 -0.4878 179.1142 0.3348 -179.2338 -0.06 179.2466 -179.4096 0.567 -1.7189 175.652 179.5989 -0.7462 1.8831 -175.5219 15.7515 -166.6005 168.3529 -13.9991 123.4559 8.7572 -114.5764 -118.8482 126.4532 3.1196 6.1224 -108.5763 128.0902 -134.9427 -15.1396 101.3977 -19.6862 100.1169 -143.3458 103.7147 -136.4823 -19.945 23.9392 -95.1196 136.1061 -94.4238 146.5174 17.7432 146.8243 27.7656 -101.0087 87.6306 -34.8594 -158.657 -154.5033 83.0067 -40.7909 -24.2641 -146.7542 89.4482 -0.2353 -179.676 179.7835 0.3428 0.139 -179.5196 179.41 -0.2486 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 202 210 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 35 35 35 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= 11935 NPrTT= 60495 LenC2= 10327 LenP2D= 32849. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 1.34D-03 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 202 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00202 0.00340 0.00372 0.00466 0.00806 0.00990 0.01128 0.01174 0.01542 0.01650 0.01709 0.01713 0.01796 0.01859 0.01871 0.01880 0.01944 0.02104 0.02969 0.03205 0.03974 0.04173 0.04644 0.04927 0.05184 0.05367 0.05481 0.05744 0.06091 0.06382 0.06673 0.06881 0.08054 0.08427 0.09322 0.09981 0.10429 0.11836 0.12883 0.13616 0.13718 0.15504 0.15940 0.15999 0.16001 0.16010 0.16081 0.16502 0.17690 0.18803 0.20551 0.21566 0.22512 0.23736 0.24107 0.24689 0.24939 0.25019 0.25085 0.25160 0.25251 0.26232 0.27413 0.28304 0.28663 0.29545 0.30486 0.31763 0.32160 0.32340 0.32557 0.32723 0.32943 0.33293 0.33511 0.33805 0.33880 0.34021 0.34410 0.34743 0.35685 0.37924 0.39417 0.41102 0.41983 0.42310 0.43489 0.43898 0.45441 0.45946 0.46269 0.47527 0.48209 0.49331 0.50787 0.54248 0.55119 0.56194 0.81913 RFO step: Lambda=-4.95485816D-07. 1 2 3 0.00177923 0.00000221 0.00000000 0.00000192 0.00000098 0.00000098 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 3.41379 3.55464 2.76512 2.87449 2.72641 1.93135 2.76212 1.87606 2.79145 2.63434 2.67228 2.53563 2.66091 2.58031 2.59734 2.56437 2.60808 2.59786 1.92020 1.91979 2.94648 2.09728 2.91168 2.10269 2.91365 2.08545 2.08405 2.90357 2.08510 2.10121 2.08605 2.69751 2.05193 2.68516 2.07612 2.08051 2.07617 1.74841 1.88999 1.83171 1.86991 2.19149 2.23260 1.85434 1.82217 1.96803 2.08044 2.10031 2.06971 2.11317 1.89597 1.86434 1.91740 1.97583 1.90282 1.90685 1.97538 1.94927 1.95025 1.76932 1.88228 1.92874 1.81633 1.89138 1.95041 1.94607 1.96499 1.89329 1.84008 1.87148 1.83748 2.00070 1.98722 1.91409 1.93989 1.94110 1.84125 1.92055 1.91918 1.90003 2.23975 1.84278 2.20065 1.97355 2.11506 2.19456 1.93180 2.33078 2.02061 2.09751 2.09173 2.09394 2.20267 2.05386 2.02665 1.91663 1.83593 1.91651 1.93731 1.91868 1.93723 0.00424 -3.13665 -1.05435 -3.14016 1.05738 -2.42976 -0.29288 1.77340 -0.11865 2.02051 -2.22508 1.12085 3.10442 -1.00817 -0.89161 1.25473 -2.97115 2.87175 0.80397 -1.32230 -0.38920 -2.45698 1.69994 -0.08218 3.05712 -3.12578 0.01352 -3.05773 0.08890 -0.01720 3.12943 0.01274 -3.13416 -0.00360 3.13559 3.14121 0.00235 0.00309 -3.13916 3.14072 -0.00157 -0.00352 3.13873 0.00182 -3.14036 -3.14122 -0.00022 2.67294 0.58298 -1.44364 -1.52423 2.66900 0.64238 0.59978 -1.49018 2.76638 -2.74976 -0.67677 1.40842 -0.64134 1.43166 -2.76634 1.35084 -2.85936 -0.77417 0.48449 -1.56943 2.48983 -1.55070 2.67856 0.45464 2.59978 0.54586 -1.67806 0.96052 -1.19759 2.99279 2.99651 0.83840 -1.25440 -1.02599 3.09908 1.00627 -0.00655 3.13698 3.13282 -0.00685 0.00794 -3.13295 -3.13614 0.00615 -0.00007 0.00009 -0.00006 -0.00008 0.00003 0.00005 -0.00005 -0.00007 -0.00002 -0.00013 -0.00003 -0.00002 -0.00002 -0.00008 -0.00001 -0.00003 0.00004 -0.00005 0.00002 0.00001 -0.00014 -0.00002 -0.00003 -0.00004 0.00006 0.00005 -0.00001 -0.00007 -0.00001 0.00001 -0.00002 -0.00002 0.00000 0.00002 0.00000 0.00001 0.00000 0.00001 -0.00006 0.00004 0.00009 -0.00008 0.00005 0.00003 -0.00001 -0.00001 0.00001 -0.00001 0.00003 -0.00002 0.00001 0.00009 0.00000 -0.00013 0.00003 0.00001 0.00000 0.00003 -0.00002 -0.00004 0.00000 0.00003 -0.00002 0.00001 0.00003 -0.00002 0.00001 -0.00002 0.00002 -0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00004 -0.00001 -0.00004 0.00002 0.00000 -0.00007 0.00001 0.00006 -0.00002 0.00003 -0.00001 -0.00001 0.00005 -0.00004 0.00007 -0.00007 0.00000 -0.00002 0.00000 0.00002 -0.00003 -0.00002 -0.00003 0.00002 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00005 0.00001 0.00003 0.00001 0.00001 0.00000 -0.00003 0.00001 -0.00002 -0.00004 -0.00003 -0.00001 -0.00005 0.00001 0.00000 -0.00005 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00005 0.00004 0.00003 0.00005 0.00004 0.00003 0.00000 -0.00001 -0.00003 0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00002 0.00004 0.00004 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00041 -0.00013 -0.00009 0.00014 -0.00006 -0.00012 -0.00011 0.00027 0.00019 -0.00003 -0.00001 0.00004 -0.00005 0.00011 -0.00017 0.00009 -0.00007 -0.00002 0.00002 0.00005 -0.00005 -0.00007 -0.00008 0.00031 -0.00008 0.00005 0.00009 -0.00016 -0.00012 0.00004 0.00006 0.00001 -0.00010 -0.00002 -0.00007 -0.00003 0.00001 0.00004 -0.00001 0.00028 0.00002 -0.00006 0.00005 0.00003 0.00001 -0.00004 -0.00003 0.00002 0.00000 0.00022 0.00004 -0.00011 -0.00014 -0.00025 0.00026 -0.00021 0.00010 -0.00022 -0.00008 0.00033 0.00011 -0.00012 0.00005 0.00025 -0.00011 0.00003 -0.00010 -0.00013 0.00028 -0.00030 -0.00017 0.00024 0.00006 0.00006 0.00007 -0.00046 -0.00012 0.00054 -0.00009 0.00010 -0.00010 0.00000 -0.00001 0.00023 -0.00022 0.00003 0.00002 -0.00005 0.00005 -0.00018 0.00014 -0.00005 -0.00003 0.00008 -0.00012 -0.00018 -0.00010 0.00011 0.00014 0.00012 0.00020 0.00021 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-0.00036 0.00032 0.00026 3.41370 3.55550 2.76496 2.87430 2.72662 1.93155 2.76194 1.87585 2.79167 2.63432 2.67214 2.53560 2.66086 2.58008 2.59741 2.56419 2.60818 2.59767 1.92022 1.91982 2.94606 2.09721 2.91146 2.10253 2.91412 2.08555 2.08405 2.90331 2.08497 2.10120 2.08600 2.69754 2.05194 2.68515 2.07608 2.08048 2.07614 1.74839 1.88952 1.83202 1.87065 2.19197 2.23219 1.85435 1.82210 1.96815 2.08044 2.10024 2.06987 2.11307 1.89567 1.86441 1.91768 1.97574 1.90274 1.90698 1.97561 1.94939 1.95017 1.76866 1.88239 1.92897 1.81602 1.89138 1.95119 1.94571 1.96516 1.89302 1.84003 1.87118 1.83769 2.00032 1.98750 1.91432 1.93991 1.94158 1.84091 1.92010 1.91959 1.89993 2.23976 1.84273 2.20070 1.97362 2.11533 2.19422 1.93184 2.33088 2.02047 2.09778 2.09131 2.09409 2.20250 2.05385 2.02684 1.91627 1.83565 1.91616 1.93762 1.91901 1.93754 0.00411 -3.13684 -1.05374 -3.13957 1.05794 -2.43176 -0.29511 1.77151 -0.11750 2.02104 -2.22432 1.12085 3.10383 -1.00842 -0.89556 1.25055 -2.97539 2.86984 0.80223 -1.32408 -0.39013 -2.45774 1.69912 -0.08144 3.05746 -3.12580 0.01310 -3.05856 0.08855 -0.01718 3.12993 0.01314 -3.13427 -0.00427 3.13553 3.14050 0.00212 0.00372 -3.13960 3.14074 -0.00150 -0.00409 3.13921 0.00120 3.14124 -3.13946 0.00058 2.67521 0.58540 -1.44122 -1.52233 2.67104 0.64442 0.60162 -1.48819 2.76837 -2.75119 -0.67878 1.40656 -0.64282 1.42960 -2.76825 1.34924 -2.86153 -0.77619 0.48485 -1.56846 2.49056 -1.55000 2.67988 0.45571 2.60098 0.54768 -1.67649 0.96242 -1.19600 2.99453 2.99793 0.83951 -1.25315 -1.02431 3.10046 1.00780 -0.00585 3.13718 3.13312 -0.00703 0.00764 -3.13332 -3.13582 0.00641 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000135 0.000034 0.009972 0.001779 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.066247e-06 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 2 2 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 9 10 10 11 11 12 12 12 13 13 14 14 15 16 17 20 20 20 18 20 10 13 11 28 14 30 10 15 16 16 17 15 19 18 19 19 31 32 11 21 12 22 13 23 24 14 25 26 27 17 29 18 33 34 35 1.8065 1.881 1.4632 1.5211 1.4428 1.022 1.4616 0.9928 1.4772 1.394 1.4141 1.3418 1.4081 1.3654 1.3745 1.357 1.3801 1.3747 1.0161 1.0159 1.5592 1.1098 1.5408 1.1127 1.5418 1.1036 1.1028 1.5365 1.1034 1.1119 1.1039 1.4275 1.0858 1.4209 1.0986 1.101 1.0987 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 18 10 11 14 10 10 15 16 15 18 19 19 31 2 2 2 5 5 11 3 3 3 10 10 12 11 11 11 13 13 23 2 2 2 12 12 14 4 4 4 13 13 26 5 5 7 5 5 6 6 6 15 1 1 8 7 7 8 1 1 1 33 33 34 1 2 3 4 5 5 5 6 7 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 20 13 28 30 15 16 16 17 19 19 31 32 32 5 11 21 11 21 21 10 12 22 12 22 22 13 23 24 23 24 24 12 14 25 14 25 25 13 26 27 26 27 27 7 17 17 6 29 29 15 18 18 8 17 17 8 9 9 33 34 35 34 35 35 100.1766 108.2887 104.9491 107.138 125.5632 127.9184 106.2457 104.4025 112.76 119.2006 120.3387 118.5854 121.0758 108.6311 106.8188 109.8589 113.2069 109.0234 109.2542 113.1809 111.6852 111.7409 101.3746 107.8468 110.5084 104.0683 108.368 111.7503 111.5016 112.5858 108.4773 105.4287 107.2282 105.2799 114.6316 113.8594 109.669 111.1475 111.2168 105.4961 110.0394 109.961 108.8634 128.3285 105.5833 126.0881 113.0762 121.1843 125.7389 110.6839 133.5437 115.7723 120.1784 119.8475 119.9741 126.2036 117.6776 116.1187 109.815 105.191 109.8079 110.9998 109.9325 110.9952 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 20 20 18 18 18 13 13 13 10 10 10 28 28 28 30 30 30 15 15 15 16 16 16 10 10 16 16 10 10 15 15 17 17 16 16 19 19 15 15 19 19 18 18 31 31 32 32 2 2 2 5 5 5 21 21 21 3 3 3 10 10 10 22 22 22 11 11 11 23 23 23 24 24 24 2 2 2 12 12 12 25 25 25 5 5 7 7 6 6 15 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 17 17 17 18 18 20 20 20 10 10 10 13 13 13 11 11 11 14 14 14 10 10 10 10 10 10 15 15 15 15 16 16 16 16 16 16 17 17 15 15 19 19 18 18 19 19 19 19 19 19 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 8 17 33 34 35 5 11 21 12 14 25 10 12 22 13 26 27 2 11 21 2 11 21 7 17 7 17 6 29 6 29 5 29 15 18 5 17 8 9 1 17 7 9 7 8 7 8 3 12 22 3 12 22 3 12 22 13 23 24 13 23 24 13 23 24 2 14 25 2 14 25 2 14 25 4 26 27 4 26 27 4 26 27 6 18 6 18 1 8 1 0.2431 -179.7169 -60.4098 -179.9178 60.5833 -139.2153 -16.7807 101.6084 -6.798 115.767 -127.4877 64.2197 177.8704 -57.764 -51.0855 71.8908 -170.2346 164.5389 46.0638 -75.7622 -22.2997 -140.7748 97.3992 -4.7087 175.1598 -179.0938 0.7747 -175.1949 5.0938 -0.9854 179.3033 0.7299 -179.5744 -0.2064 179.6562 179.978 0.1348 0.1773 -179.8605 179.9501 -0.09 -0.2015 179.8358 0.1045 180.0705 -179.9787 -0.0126 153.1479 33.402 -82.7147 -87.3319 152.9222 36.8055 34.3647 -85.3812 158.5021 -157.5496 -38.7759 80.6967 -36.7459 82.0278 -158.4995 77.3972 -163.8291 -44.3564 27.759 -89.9219 142.6567 -88.8488 153.4703 26.0489 148.9566 31.2757 -96.1457 55.0339 -68.6169 171.4743 171.6876 48.0368 -71.8721 -58.7851 177.5641 57.6552 -0.3751 179.7354 179.4972 -0.3922 0.4551 -179.505 -179.6876 -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 = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 282.21439999999984 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 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 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 0.74103 1.22737 0.97749 1.00734 1.08891 0.80683 1.79103 1.79810 1.80815 0.21129 0.21058 0.20913 0.61610 0.70090 0.82711 0.27486 0.51845 0.83497 1.13231 0.85941 0.94065 0.89943 1.03110 1.22488 1.18655 0.21765 0.41963 0.36382 1.13230 0.85950 0.94310 0.90421 1.09692 1.04906 1.31476 0.32659 0.30970 0.50379 1.13230 0.85953 0.94486 0.89060 1.19658 1.14744 1.11655 0.44510 0.36857 0.32020 1.15926 0.83089 0.82898 0.73421 0.98433 0.97484 1.11068 0.11825 0.09802 0.39002 1.15980 0.83028 0.88895 0.76240 0.92447 1.10967 0.87462 -0.03227 0.26517 0.25775 1.15963 0.83046 0.87059 0.74328 0.96804 1.04239 0.94537 0.06155 0.19076 0.29839 1.15965 0.83044 0.87269 0.74710 1.10692 0.90436 0.94206 0.28057 -0.10549 0.31532 1.15910 0.83130 0.82711 0.73103 1.00862 0.95882 1.18065 0.18687 0.17405 0.50903 1.17452 0.81396 0.75743 0.56783 0.72326 0.82755 0.96702 0.01422 0.08450 0.15798 1.17442 0.81408 0.74875 0.55127 0.92964 0.74389 0.88666 0.13127 0.02159 0.11165 1.17423 0.81416 0.72425 0.65470 0.86263 0.89494 0.93451 0.09743 0.13732 0.24807 1.17449 0.81396 0.75354 0.54063 0.85272 0.90129 0.79039 0.12001 0.04083 0.07155 1.17439 0.81420 0.74856 0.60557 0.89029 0.79562 0.91737 0.16828 0.08146 0.15759 1.17430 0.81408 0.76632 0.26823 0.84608 0.90776 0.82752 0.00093 0.03265 0.18709 1.17445 0.81414 0.77993 0.44891 0.92905 0.79171 0.83173 0.10557 0.11834 0.21069 1.17421 0.81398 0.75119 0.36421 0.90840 0.84671 0.88188 -0.17223 0.14516 0.19879 1.17433 0.81391 0.75375 0.66863 0.92022 0.88831 0.79567 0.13327 -0.01555 0.24364 1.17447 0.81432 0.78109 0.25833 0.86005 0.85553 0.79368 0.25535 0.08025 0.18131 1.17418 0.81435 0.72640 0.80719 0.83849 0.94792 0.95513 0.15139 0.19938 0.25347 0.50747 0.21368 0.51322 0.22345 0.50426 0.22657 0.51200 0.25218 0.51081 0.22711 0.51574 0.26161 0.51447 0.26850 0.47936 0.16199 0.51029 0.20804 0.49160 0.16323 0.49656 0.18791 0.49378 0.18135 0.50530 0.21551 0.50596 0.24023 0.50616 0.21724 -2.4027 -4.1218 -0.7152 4.8243 -113.8245 -127.4134 -125.3906 6.7735 4.6834 3.1355 8.3850 -5.2039 -3.1811 6.7735 4.6834 3.1355 -116.6930 -100.5328 11.3069 -36.3974 -53.0926 -4.7725 23.1754 -16.6360 8.1218 27.2651 -6498.9223 -2056.8679 -434.5973 -38.5846 82.6362 513.8302 31.1859 -166.4671 -30.4220 -1477.7732 -1228.6503 -447.0732 78.0058 46.2231 77.9808 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 0 282.21439999999984 AuxInfo=1/0/N:20,12,14,16,13,11,17,15,18,10,19,9,6,7,8,5,4,3,2,1/CRV:4.3,7.3,8.3,9.3,11.3,13.2,14.2,15.2/rA:35SOOONN2N2N2NCCCCCC3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;;;;s2s5;s3s10;s11;s2s12;s4s13;s5s7;s5s6;s6s15;s1s8s17;s7s8s9;s1;s10;s11;s12;s12;s13;s14;s14;s3;s16;s4;s9;s9;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.308440 0.000000 7.294827 3.679757 0.000000 8.799047 2.832137 5.837021 0.000000 5.038772 2.388334 3.282438 4.622643 0.000000 3.335107 4.186208 5.436054 5.711582 2.299468 0.000000 4.661462 4.475562 2.728237 6.667174 2.483687 3.648012 0.000000 2.751285 6.435508 5.160777 8.351569 4.093888 3.773790 2.456578 0.000000 5.082899 6.787948 4.217453 8.877158 4.817986 5.498606 2.352515 2.337768 0.000000 6.484145 1.463236 2.506728 4.109879 1.477169 3.722730 3.104104 5.226378 5.390503 0.000000 7.111554 2.427442 1.442755 4.407471 2.535416 4.761258 3.061843 5.409663 5.029014 1.559209 0.000000 8.537044 2.436994 2.469495 3.863741 3.708873 5.913081 4.593424 6.946759 6.490521 2.398501 1.540794 0.000000 8.510645 1.521115 3.706266 2.473402 3.595387 5.521254 5.232422 7.386679 7.387390 2.419040 2.430276 1.541836 0.000000 8.670613 2.461521 4.656245 1.461649 4.200461 5.749435 5.862828 7.780841 7.960686 3.433316 3.273505 2.590917 1.536504 0.000000 4.096747 3.719098 3.331899 5.840571 1.394031 2.332444 1.365442 2.721785 3.548417 2.553555 3.083517 4.533388 4.757794 5.293286 0.000000 4.620474 2.867310 4.689350 4.580176 1.414108 1.341799 3.584618 4.512775 5.779584 2.597906 3.813157 4.777105 4.253990 4.599360 2.246331 0.000000 2.799562 4.574971 4.756573 6.385891 2.247246 1.408095 2.489629 2.405660 4.114190 3.684974 4.406113 5.788302 5.768913 6.107669 1.427462 2.173259 0.000000 1.806502 5.935621 5.504789 7.705480 3.568203 2.599710 2.855010 1.357009 3.586038 4.926164 5.423259 6.899113 7.051768 7.356595 2.412568 3.581800 1.420926 0.000000 4.035775 5.792355 3.913840 7.867531 3.633374 4.124448 1.374454 1.380136 1.374726 4.452710 4.384807 5.918088 6.575368 7.102610 2.281594 4.464107 2.740365 2.360861 0.000000 1.881035 8.754807 8.036488 10.353781 6.395751 5.062045 5.316660 2.901431 4.855261 7.746338 8.133154 9.640880 9.852727 10.053291 5.208354 6.258929 4.196453 2.828872 4.259186 0.000000 6.837798 2.115683 2.603505 4.931258 2.117191 4.209275 3.341883 5.481625 5.489123 1.109832 2.191834 2.844880 3.025467 4.295801 2.970260 3.159083 4.106440 5.267268 4.650240 8.030526 0.000000 6.719336 2.847191 2.123420 4.255337 2.612311 4.540629 3.014538 5.111955 4.889888 2.175464 1.112697 2.193953 2.820931 3.124645 2.979126 3.746852 4.154321 5.097691 4.198664 7.722768 3.069252 0.000000 9.104741 2.944658 2.563082 4.655767 4.231388 6.502391 4.964551 7.396022 6.757396 2.795018 2.159530 1.103574 2.200557 3.501751 5.021697 5.348053 6.336091 7.423161 6.289237 10.160206 2.805318 3.077459 0.000000 9.142711 3.370838 2.926725 4.140022 4.541803 6.672215 5.152004 7.457988 6.832398 3.375403 2.202188 1.102833 2.213509 2.710475 5.229480 5.604376 6.477759 7.501648 6.391043 10.157816 3.901925 2.465982 1.790407 0.000000 9.380285 2.101396 4.468859 2.720301 4.411496 6.275076 6.139860 8.320726 8.303481 3.165565 3.351467 2.229574 1.103385 2.172457 5.645045 4.953785 6.629614 7.952135 7.503555 10.773155 3.486910 3.887407 2.436294 2.844547 0.000000 7.976208 2.775414 4.357359 2.132862 3.860951 5.302596 5.267414 7.047273 7.253830 3.367919 2.995638 2.766203 2.183588 1.111912 4.750828 4.314400 5.523663 6.670175 6.409654 9.275713 4.381973 2.484486 3.834030 2.755734 3.094916 0.000000 9.694383 3.428829 5.199265 2.053572 5.233062 6.838661 6.709397 8.696068 8.694505 4.352078 3.938946 2.944298 2.176574 1.103891 6.268989 5.699010 7.143715 8.352039 7.943288 11.021295 5.134410 3.805015 3.752345 2.704478 2.494508 1.802391 0.000000 6.415515 4.042927 1.022025 6.283299 2.978207 4.895484 1.772307 4.170481 3.244031 2.679829 1.971502 3.321062 4.365220 5.208036 2.629322 4.371926 4.021619 4.611185 2.899737 7.060991 2.793405 2.332973 3.514703 3.799950 5.200321 4.766301 5.867592 0.000000 5.495031 2.609950 5.271181 3.976854 2.183771 2.163670 4.573779 5.595066 6.825060 2.895268 4.218888 4.868480 4.019237 4.294201 3.277198 1.085833 3.233010 4.620865 5.528999 7.217117 3.432243 4.224723 5.425970 5.719944 4.549475 4.223010 5.388490 5.127434 0.000000 8.040294 2.345712 5.675480 0.992768 3.958396 4.865714 6.189061 7.754366 8.464344 3.634963 4.252278 3.982575 2.564150 1.994291 5.226167 3.726617 5.654931 7.011936 7.365566 9.661166 4.435511 4.145492 4.735822 4.476013 2.882573 2.452347 2.866986 6.004097 3.030927 0.000000 6.021713 6.704272 3.688678 8.829204 4.997832 6.055812 2.549215 3.272004 1.016124 5.290957 4.715255 6.072177 7.136080 7.790669 3.893225 6.130892 4.732135 4.429384 2.081718 5.870286 5.325338 4.685608 6.244274 6.345060 8.015061 7.136406 8.436305 2.823312 7.120981 8.498216 0.000000 5.069706 7.738157 5.226755 9.774491 5.676946 6.070551 3.270343 2.492676 1.015910 6.354277 6.026523 7.493545 8.370934 8.891046 4.343477 6.519040 4.662642 3.846439 2.063589 4.466761 6.452549 5.829316 7.771550 7.808184 9.299385 8.140765 9.629972 4.259132 7.589072 9.342889 1.769254 0.000000 2.479184 8.798528 7.820178 10.278751 6.472956 5.365153 5.173936 2.788012 4.480597 7.765596 7.949105 9.459600 9.765536 9.879660 5.227598 6.478653 4.377250 3.005550 4.038610 1.098635 8.140199 7.435586 10.032529 9.867303 10.744572 9.021647 10.788497 6.847901 7.471809 9.667926 5.479485 4.023359 0.000000 2.415723 9.632303 9.106580 11.117077 7.303350 5.748880 6.386219 3.993593 5.939142 8.696309 9.146813 10.637561 10.769573 10.911204 6.186998 7.018200 5.065431 3.776569 5.357476 1.100956 8.991012 8.712247 11.178421 11.161479 11.677868 10.133539 11.892300 8.140124 7.910271 10.398887 6.955165 5.498544 1.812739 0.000000 2.479108 8.861608 7.880766 10.710164 6.474432 5.358867 5.178404 2.793740 4.486515 7.745130 8.140978 9.666043 9.977244 10.336692 5.229899 6.472177 4.376045 3.007064 4.043882 1.098663 7.885016 7.859769 10.075897 10.228815 10.860420 9.612574 11.306731 6.879085 7.461820 10.005003 5.484715 4.029783 1.799178 1.812711 0.000000 0.6005883 0.1706889 0.1402467 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= 227 227 227 227 227 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 11935 NPrTT= 60495 LenC2= 10297 LenP2D= 32714. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 1.27D-03 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 227 227 227 227 227 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1324.07155173067 -1324.07095550629 0.000596224389 -1324.33885908025 -0.267903573966 -1324.33516340929 0.003695670960 -1324.39562189503 -0.060458485739 -1324.39934361371 -0.003721718679 -1324.39971576808 -0.000372154369 -1324.39976842529 -0.000052657212 -1324.39977591307 -0.000007487777 -1324.39959755162 0.000178361451 -1324.39959881782 -0.000001266203 -1324.39959818556 0.000000632263 -1324.39959920097 -0.000001015409 -1324.39959922131 -0.000000020347 -1324.39959922188 -0.000000000566 -1324.39959922202 -0.000000000145 -1324.39959922206 -0.000000000034 -1324.39959922204 0.000000000012 -1324.39959922 18 1.319690179446e+03 -6.571579146267e+03 2.196919128269e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 191408 IEndB= 191408 NGot= 402653184 MDV= 402535299 LenX= 402535299 LenY= 402478214 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -9.45304286e-01 -1.62164111e+00 -2.81377331e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 16 8 8 8 7 7 7 7 7 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 0.004704710 0.042381058 0.007091589 0.004516989 0.007605017 0.017624961 -0.003585315 -0.028753223 0.002135674 0.015348285 0.022250874 0.001844984 -0.012307657 0.008391451 -0.001273449 -0.006016678 0.007511875 -0.001188991 -0.001463632 0.000026763 -0.001073420 0.007540792 -0.027128107 -0.002847605 0.000000231 0.007471161 0.007973570 -0.009475653 0.007201437 0.001837918 -0.001773366 0.000880608 0.003685862 0.009764558 -0.007379459 -0.002144336 0.007306176 0.000073548 -0.008152370 0.007035036 -0.005609079 -0.009133828 -0.010942537 0.006513440 -0.000890757 -0.000886868 -0.021596998 -0.001951255 0.022364794 -0.009765415 0.005114468 0.008970564 -0.011573897 0.001510255 -0.000642232 0.010224957 -0.001715197 -0.022875168 -0.018478547 -0.008971203 -0.003801749 -0.002704819 -0.010594517 0.001808030 0.007173011 0.004214410 -0.006630766 0.003538998 0.002101370 -0.001250276 0.002783269 -0.000446589 -0.001074490 0.001257524 -0.011658673 -0.004816970 -0.005788898 -0.001567395 -0.003453994 -0.004225183 0.002464685 -0.001746347 0.001869064 0.000822275 0.000659697 0.001876517 0.000889947 -0.001617473 0.002571617 0.005990142 0.008591191 -0.005374384 0.000031928 -0.007243085 0.003746303 -0.003339471 0.001704810 -0.000186020 -0.001651975 0.001119554 0.004094090 0.000869264 0.000168840 -0.000878556 0.002397727 0.042381058 0.009249215 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1324.42572495661 -1324.42573703407 -0.000012077465 -1324.42573572625 0.000001307824 -1324.42573754880 -0.000001822552 -1324.42573758637 -0.000000037573 -1324.42573759670 -0.000000010323 -1324.42573759809 -0.000000001391 -1324.42573759816 -0.000000000068 -1324.42573759817 -0.000000000018 -1324.42573760 9 1.319271796546e+03 -6.557418304227e+03 2.189884554432e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 191408 IEndB= 191408 NGot= 402653184 MDV= 402535299 LenX= 402535299 LenY= 402478214 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. Fock matrices will be formed incrementally for 20 cycles. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.106283 -18.793767 -18.759549 -18.745832 -14.078490 -14.034459 -14.027532 -14.015893 -14.010013 -10.029608 -10.010375 -9.995463 -9.993115 -9.975386 -9.970847 -9.969234 -9.952556 -9.947609 -9.925719 -9.918193 -7.707254 -5.730445 -5.724755 -5.717189 -0.983889 -0.959283 -0.932310 -0.927684 -0.921716 -0.853115 -0.845699 -0.823498 -0.739594 -0.733671 -0.706590 -0.697087 -0.643323 -0.629061 -0.605352 -0.592344 -0.572229 -0.553689 -0.542301 -0.519982 -0.501364 -0.485667 -0.479976 -0.462692 -0.457500 -0.451888 -0.434396 -0.431749 -0.416197 -0.409353 -0.403768 -0.394988 -0.393245 -0.386022 -0.374750 -0.369513 -0.358542 -0.355297 -0.330625 -0.324538 -0.315148 -0.306775 -0.302641 -0.285254 -0.282428 -0.271099 -0.253628 -0.244729 -0.240720 -0.221825 -0.221508 -0.218975 -0.214173 -0.199288 -0.080766 -0.044275 -0.016687 -0.004139 0.007691 0.026857 0.045830 0.050401 0.060677 0.072930 0.081836 0.086356 0.096609 0.099732 0.103335 0.108026 0.124242 0.126563 0.134258 0.138165 0.142767 0.147719 0.152949 0.160345 0.160473 0.171041 0.173657 0.187252 0.194266 0.197405 0.207916 0.217474 0.225413 0.228890 0.233600 0.239629 0.243047 0.243419 0.248048 0.258182 0.262150 0.272581 0.282047 0.292542 0.296933 0.303989 0.311822 0.323049 0.327546 0.332249 0.334164 0.336614 0.346222 0.360338 0.363377 0.368475 0.375648 0.383539 0.388411 0.404394 0.415848 0.424943 0.428822 0.433420 0.437263 0.448624 0.453886 0.460274 0.463139 0.491003 0.494992 0.505502 0.524322 0.530013 0.539889 0.562497 0.572249 0.596713 0.604385 0.615409 0.634900 0.646803 0.654175 0.669021 0.678968 0.687825 0.709742 0.731424 0.739050 0.765572 0.772113 0.779323 0.799950 0.817184 0.829784 0.835301 0.846510 0.858779 0.880219 0.892221 0.896126 0.915428 0.923155 0.935256 0.960752 0.971061 0.988873 0.996683 1.026662 1.034284 1.045961 1.060417 1.064809 1.071454 1.079229 1.103720 1.118908 1.134014 1.145124 1.157636 1.170251 1.204118 1.217995 1.229318 1.249120 1.252804 1.315421 1.326461 1.357969 1.429371 1.455785 1.466243 1.531863 1.645578 1.751924 1.792258 5.109315 5.130540 5.220187 7.446541 22.342907 22.426639 22.435393 22.484760 22.493775 22.542222 22.562719 22.583674 22.598329 22.639485 22.713997 31.438281 31.479335 31.518670 31.531399 31.554803 41.485240 41.539841 41.570088 191.703885 121.096032 29.117469 29.118830 29.117316 22.043966 22.045903 22.045804 22.045597 22.047020 15.958457 15.959390 15.953116 15.955082 15.955225 15.959302 15.958977 15.958805 15.951304 15.956273 15.955428 18.392826 17.452856 17.461724 17.472459 2.046798 2.041313 1.962252 2.462414 2.526046 2.017364 1.965936 2.133682 1.990236 1.675535 1.910841 1.798000 1.648354 1.691224 1.823541 1.732097 1.676064 1.604812 1.547089 1.427573 1.721243 1.551292 1.591622 1.559716 1.333969 1.758371 1.270107 1.696578 1.425218 1.456448 1.390236 1.378324 1.341974 1.087698 1.415165 1.404078 1.494774 1.595533 1.446770 1.357192 1.870103 2.042917 1.910011 1.496719 2.141846 2.168209 1.926501 1.948292 2.089286 1.854562 2.089933 2.232159 2.190775 1.737948 1.840665 1.936033 1.955860 1.969546 2.135964 2.444766 1.840014 1.554244 1.625205 1.431401 2.130042 1.468864 1.487661 1.490025 1.714943 1.256979 1.541873 1.590130 2.078137 1.770416 1.658020 1.625821 1.731235 1.069495 1.754430 1.649715 1.610781 1.853170 1.978598 1.799872 1.690105 1.802565 1.456568 1.612663 1.574242 1.706644 1.373658 1.549309 2.000677 1.669221 1.313514 1.431465 1.539198 1.610764 1.621188 1.832862 1.698195 1.811865 1.624310 1.688427 1.644729 2.019357 2.313762 2.391493 1.995999 1.976826 2.068379 2.500441 2.031576 2.118649 1.873123 2.262736 2.096889 2.360920 2.354633 2.077398 1.895444 2.635417 2.511816 2.063768 2.258847 2.212274 2.120918 3.043008 2.121564 3.019772 2.607990 2.421881 2.478749 2.449341 2.249351 2.309651 2.392184 2.426411 2.447005 2.145727 2.191949 2.361403 2.443688 2.648955 2.601454 2.740341 2.661726 2.750475 2.685015 2.635562 2.677171 2.845687 2.814574 2.922216 2.841387 3.072206 2.783978 2.881808 2.835821 2.823183 2.959034 2.873617 2.807633 2.842721 2.708692 2.853376 2.557924 2.847459 2.793233 2.872875 2.782273 2.861666 3.103625 2.749546 2.818760 2.893280 2.774591 2.925168 2.789520 3.006313 3.166639 3.539427 3.203604 3.974335 3.881590 3.947636 4.217706 4.771310 5.106518 5.257358 13.839160 13.878774 13.874686 29.780616 57.404810 57.406889 57.407208 57.401419 57.406755 57.392709 57.397290 57.403829 57.388572 57.376036 57.394515 80.071940 80.072656 80.071343 80.070732 80.068826 105.851241 105.843890 105.844285 495.273772 1.319271796546D+03 PT5326.900S Sat Mar 3 22:51:30 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 S O O O N N N N N 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 0.350363 -0.275433 -0.439919 -0.421724 -0.229486 -0.040839 -0.110471 -0.053622 -0.566569 -0.088275 -0.113231 -0.542227 -0.059404 -0.353338 0.175033 -0.204522 0.087699 -0.376179 -0.054366 -0.867891 0.278848 0.263327 0.269166 0.235823 0.262078 0.222648 0.217031 0.358651 0.281668 0.345169 0.315531 0.324868 0.279196 0.253803 0.276596 0.00000 -14.03446 -14.02753 -14.01589 -14.01001 -10.02961 -10.01037 -9.99546 -9.99312 -9.97539 -9.97085 -9.96923 -9.95256 -9.94761 -9.92572 -9.91819 -7.70725 -5.73044 -5.72476 -5.71719 -0.98389 -0.95928 -0.93231 -0.92768 -0.92172 -0.85312 -0.84570 -0.82350 -0.73959 -0.73367 -0.70659 -0.69709 -0.64332 -0.62906 -0.60535 -0.59234 -0.57223 -0.55369 -0.54230 -0.51998 -0.50136 -0.48567 -0.47998 -0.46269 -0.45750 -0.45189 -0.43440 -0.43175 -0.41620 -0.40935 -0.40377 -0.39499 -0.39324 -0.38602 -0.37475 -0.36951 -0.35854 -0.35530 -0.33062 -0.32454 -0.31515 -0.30678 -0.30264 -0.28525 -0.28243 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1.07923 1.10372 1.11891 1.13401 1.14512 1.15764 1.17025 1.20412 1.21800 1.22932 1.24912 1.25280 1.31542 1.32646 1.35797 1.42937 1.45579 1.46624 1.53186 1.64558 1.75192 1.79226 5.10932 5.13054 5.22019 7.44654 22.34291 22.42664 22.43539 22.48476 22.49378 22.54222 22.56272 22.58367 22.59833 22.63949 22.71400 31.43828 31.47934 31.51867 31.53140 31.55480 41.48524 41.53984 41.57009 191.70388 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -88.10628 -18.79377 -18.75955 -18.74583 -14.07849 -14.03446 -14.02753 -14.01589 -14.01001 -10.02961 -10.01037 -9.99546 -9.99312 -9.97539 -9.97085 -9.96923 -9.95256 -9.94761 -9.92572 -9.91819 -7.70725 -5.73044 -5.72476 -5.71719 -0.98389 -0.95928 -0.93231 -0.92768 -0.92172 -0.85312 -0.84570 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0.00179 0.01412 0.00057 0.00080 -0.00044 -0.00086 -0.00200 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 N 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 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 N 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 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 0.74108 1.22729 0.97853 1.00687 1.09290 0.83887 1.78940 1.79694 1.80822 0.21199 0.21102 0.20945 0.58794 0.68156 0.82307 0.29712 0.54608 0.85899 1.13241 0.85933 0.94400 0.92710 0.97335 1.15693 1.27108 0.21456 0.40428 0.43051 1.13232 0.85946 0.94194 0.91164 1.06464 1.05578 1.32808 0.25600 0.35907 0.52746 1.13236 0.85948 0.94843 0.90350 1.18144 1.03849 1.21533 0.40802 0.32647 0.42129 1.15922 0.83094 0.83029 0.71416 0.98281 0.98944 1.11456 0.11133 0.09793 0.38168 1.15985 0.83022 0.89242 0.77545 0.93079 1.08313 0.88125 -0.02447 0.25359 0.26310 1.15955 0.83057 0.86005 0.75609 0.99219 1.02676 0.96715 0.13095 0.18050 0.31192 1.15961 0.83047 0.87127 0.73887 1.11006 0.91503 0.94049 0.26402 -0.08516 0.30607 1.15905 0.83137 0.82138 0.72490 1.00727 0.97166 1.18013 0.20197 0.19454 0.49878 1.17450 0.81403 0.75344 0.56075 0.71509 0.82740 0.97576 0.00532 0.07157 0.14128 1.17442 0.81409 0.74017 0.55056 0.87065 0.78135 0.90244 0.08071 0.07821 0.14423 1.17424 0.81417 0.72369 0.65949 0.85798 0.88517 0.94254 0.08994 0.10308 0.26648 1.17452 0.81401 0.75001 0.55451 0.80649 0.85643 0.86133 0.08963 0.05228 0.11206 1.17441 0.81421 0.74590 0.59817 0.96211 0.73511 0.89224 0.23029 0.06394 0.10501 1.17427 0.81406 0.76749 0.23040 0.85228 0.90598 0.83816 0.00376 -0.01903 0.17408 1.17443 0.81415 0.78017 0.44416 0.92506 0.80946 0.82604 0.10779 0.12493 0.20308 1.17420 0.81397 0.75242 0.37233 0.91074 0.85270 0.87803 -0.20045 0.14885 0.20206 1.17442 0.81394 0.74870 0.70115 0.90693 0.86882 0.77931 0.11449 0.01922 0.23589 1.17441 0.81431 0.78170 0.22313 0.86808 0.86223 0.80199 0.24781 0.05187 0.16792 1.17428 0.81433 0.72807 0.81061 0.82275 0.92082 0.94896 0.17504 0.18554 0.24719 0.51126 0.23267 0.51470 0.26321 0.50931 0.23748 0.51015 0.24724 0.51645 0.22710 0.51376 0.29355 0.51425 0.26282 0.45159 0.17000 0.50904 0.20789 0.48286 0.16542 0.48892 0.17694 0.48767 0.17641 0.50553 0.21599 0.50580 0.24830 0.50554 0.21601 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 S O O O N N N N N 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 0.292664 -0.313548 -0.436385 -0.434810 -0.212345 -0.045318 -0.215735 -0.050733 -0.591071 -0.039129 -0.136844 -0.516770 -0.071275 -0.321394 0.258555 -0.209270 0.095137 -0.362854 0.006551 -0.827577 0.256068 0.222094 0.253208 0.242612 0.256453 0.192687 0.222926 0.378408 0.283070 0.351726 0.334144 0.335919 0.278481 0.245906 0.278450 0.00000 -9.25591442e-01 -1.73761248e+00 -4.90148624e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.3526 -4.4166 -1.2458 5.1568 -110.6598 -134.4331 -124.3514 1.7527 6.8244 3.1936 12.4883 -11.2850 -1.2033 1.7527 6.8244 3.1936 -82.3563 -102.6179 5.4277 -30.1275 -99.6805 -18.1516 30.2301 -29.0709 -4.4215 8.6964 -6814.1655 -1980.3512 -428.4780 -195.8338 122.6276 447.6633 -47.1107 -23.7290 -117.5900 -1616.2465 -1293.7634 -406.8290 36.8327 108.2549 89.4835 0 -1324.4257376 6.876E-9 5.555E-5 9.2847643,-8.3901233,-0.8946411,1.3030985,5.0737571,2.3743687 C01 [X(C11H15N5O3S1)] -0.9255914 -1.7376125 -0.4901486 @ 0.000145733 0.000002783 0.000040289 -0.000026300 0.000024821 -0.000053841 -0.000022563 0.000007132 -0.000035141 -0.000049243 -0.000091585 0.000108975 -0.000140747 -0.000056435 -0.000023397 0.000027492 -0.000020961 -0.000042004 0.000075102 0.000074237 -0.000007426 0.000027971 0.000058953 -0.000004142 0.000003936 0.000085070 0.000048349 0.000246560 -0.000054008 -0.000046840 -0.000028195 0.000090513 0.000035318 -0.000115447 0.000012546 -0.000129759 -0.000029015 0.000078185 0.000081170 0.000021849 0.000046492 0.000029234 0.000016471 -0.000030455 -0.000034609 -0.000001147 -0.000044403 0.000034730 0.000030633 0.000077317 0.000059737 -0.000117905 -0.000046530 -0.000034782 0.000000971 -0.000106304 0.000024139 -0.000118964 -0.000074831 -0.000045383 -0.000010314 -0.000001291 -0.000022824 0.000000641 -0.000006240 0.000041902 0.000021568 -0.000014979 0.000042125 0.000049209 -0.000035307 0.000042584 0.000003118 0.000006323 -0.000020101 -0.000026445 -0.000031588 0.000016765 -0.000025066 0.000028558 -0.000009625 -0.000046333 -0.000006657 0.000009251 -0.000012999 0.000012813 0.000004774 0.000044220 0.000044416 -0.000073621 0.000012772 -0.000016718 -0.000027084 0.000001390 -0.000027295 -0.000030005 0.000020989 0.000004398 0.000002664 0.000002096 0.000013397 0.000007113 0.000017961 -0.000002367 0.000011462 282.21439999999984 AuxInfo=1/0/N:20,12,14,16,13,11,17,15,18,10,19,9,6,7,8,5,4,3,2,1/CRV:4.3,7.3,8.3,9.3,11.3,13.2,14.2,15.2/rA:35SOOONN2N2N2NCCCCCC3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;;;;s2s5;s3s10;s11;s2s12;s4s13;s5s7;s5s6;s6s15;s1s8s17;s7s8s9;s1;s10;s11;s12;s12;s13;s14;s14;s3;s16;s4;s9;s9;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000266482 EM64L-G09RevD.01 3-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C11H15N5O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 282.21439999999984 0 1 AuxInfo=1/0/N:20,12,14,16,13,11,17,15,18,10,19,9,6,7,8,5,4,3,2,1/CRV:4.3,7.3,8.3,9.3,11.3,13.2,14.2,15.2/rA:35SOOONN2N2N2NCCCCCC3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;;;;s2s5;s3s10;s11;s2s12;s4s13;s5s7;s5s6;s6s15;s1s8s17;s7s8s9;s1;s10;s11;s12;s12;s13;s14;s14;s3;s16;s4;s9;s9;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29153.inp" -scrdir="/scratch/" chk=000266482-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 000266482 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 32 16 16 16 14 14 14 14 14 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 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 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 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| 0.000339 0.000084 0.115635 0.029238 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.873639e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1723.8362380660 238 552 238 78 78 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 35 35 35 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 0 282.21439999999984 AuxInfo=1/0/N:20,12,14,16,13,11,17,15,18,10,19,9,6,7,8,5,4,3,2,1/CRV:4.3,7.3,8.3,9.3,11.3,13.2,14.2,15.2/rA:35SOOONN2N2N2NCCCCCC3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;;;;s2s5;s3s10;s11;s2s12;s4s13;s5s7;s5s6;s6s15;s1s8s17;s7s8s9;s1;s10;s11;s12;s12;s13;s14;s14;s3;s16;s4;s9;s9;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.308440 0.000000 7.294828 3.679756 0.000000 8.799047 2.832137 5.837020 0.000000 5.038773 2.388333 3.282437 4.622642 0.000000 3.335107 4.186208 5.436055 5.711581 2.299468 0.000000 4.661462 4.475562 2.728238 6.667174 2.483687 3.648013 0.000000 2.751286 6.435508 5.160777 8.351568 4.093888 3.773790 2.456578 0.000000 5.082900 6.787948 4.217454 8.877158 4.817986 5.498607 2.352515 2.337769 0.000000 6.484146 1.463236 2.506728 4.109878 1.477169 3.722731 3.104105 5.226378 5.390504 0.000000 7.111555 2.427442 1.442755 4.407471 2.535416 4.761258 3.061843 5.409663 5.029014 1.559209 0.000000 8.537044 2.436994 2.469495 3.863740 3.708873 5.913081 4.593424 6.946759 6.490521 2.398501 1.540795 0.000000 8.510645 1.521115 3.706265 2.473401 3.595386 5.521254 5.232422 7.386678 7.387390 2.419040 2.430276 1.541836 0.000000 8.670613 2.461521 4.656244 1.461648 4.200461 5.749435 5.862829 7.780840 7.960686 3.433316 3.273505 2.590917 1.536504 0.000000 4.096747 3.719099 3.331899 5.840571 1.394032 2.332445 1.365442 2.721784 3.548417 2.553555 3.083517 4.533389 4.757795 5.293286 0.000000 4.620474 2.867310 4.689350 4.580175 1.414108 1.341799 3.584618 4.512774 5.779584 2.597906 3.813157 4.777105 4.253990 4.599360 2.246331 0.000000 2.799563 4.574970 4.756573 6.385890 2.247247 1.408095 2.489629 2.405660 4.114190 3.684974 4.406113 5.788302 5.768912 6.107669 1.427462 2.173258 0.000000 1.806503 5.935621 5.504790 7.705479 3.568203 2.599710 2.855010 1.357009 3.586039 4.926164 5.423259 6.899113 7.051768 7.356595 2.412568 3.581800 1.420926 0.000000 4.035775 5.792355 3.913840 7.867531 3.633374 4.124448 1.374454 1.380136 1.374727 4.452710 4.384807 5.918088 6.575368 7.102610 2.281593 4.464106 2.740364 2.360861 0.000000 1.881034 8.754806 8.036489 10.353780 6.395752 5.062045 5.316660 2.901431 4.855261 7.746338 8.133154 9.640880 9.852727 10.053290 5.208353 6.258929 4.196453 2.828872 4.259186 0.000000 6.837799 2.115682 2.603505 4.931257 2.117191 4.209276 3.341884 5.481625 5.489123 1.109832 2.191834 2.844881 3.025467 4.295801 2.970261 3.159084 4.106440 5.267269 4.650240 8.030526 0.000000 6.719336 2.847191 2.123421 4.255336 2.612311 4.540629 3.014538 5.111955 4.889889 2.175465 1.112697 2.193953 2.820931 3.124644 2.979127 3.746851 4.154320 5.097691 4.198664 7.722768 3.069253 0.000000 9.104741 2.944658 2.563081 4.655767 4.231388 6.502392 4.964551 7.396022 6.757396 2.795018 2.159530 1.103574 2.200557 3.501752 5.021698 5.348053 6.336091 7.423161 6.289237 10.160206 2.805318 3.077458 0.000000 9.142711 3.370839 2.926725 4.140022 4.541803 6.672216 5.152004 7.457988 6.832397 3.375403 2.202188 1.102833 2.213509 2.710476 5.229480 5.604376 6.477759 7.501648 6.391043 10.157815 3.901925 2.465982 1.790407 0.000000 9.380285 2.101397 4.468858 2.720300 4.411495 6.275076 6.139860 8.320725 8.303481 3.165564 3.351467 2.229573 1.103385 2.172457 5.645046 4.953785 6.629613 7.952134 7.503555 10.773155 3.486910 3.887407 2.436294 2.844547 0.000000 7.976209 2.775415 4.357360 2.132861 3.860952 5.302597 5.267415 7.047273 7.253830 3.367919 2.995638 2.766204 2.183588 1.111912 4.750829 4.314400 5.523663 6.670175 6.409655 9.275713 4.381974 2.484486 3.834030 2.755734 3.094915 0.000000 9.694383 3.428830 5.199264 2.053573 5.233061 6.838661 6.709397 8.696067 8.694505 4.352078 3.938945 2.944297 2.176573 1.103892 6.268989 5.699010 7.143714 8.352038 7.943288 11.021294 5.134409 3.805014 3.752344 2.704478 2.494508 1.802391 0.000000 6.415515 4.042926 1.022025 6.283298 2.978207 4.895484 1.772307 4.170481 3.244031 2.679829 1.971502 3.321061 4.365219 5.208036 2.629322 4.371925 4.021619 4.611185 2.899737 7.060991 2.793405 2.332973 3.514702 3.799949 5.200320 4.766301 5.867591 0.000000 5.495031 2.609949 5.271181 3.976854 2.183771 2.163669 4.573779 5.595065 6.825060 2.895268 4.218888 4.868480 4.019237 4.294201 3.277198 1.085833 3.233009 4.620864 5.528998 7.217116 3.432243 4.224723 5.425970 5.719944 4.549475 4.223011 5.388490 5.127434 0.000000 8.040295 2.345712 5.675479 0.992767 3.958396 4.865714 6.189061 7.754366 8.464344 3.634963 4.252277 3.982575 2.564150 1.994290 5.226167 3.726617 5.654930 7.011936 7.365565 9.661166 4.435511 4.145491 4.735822 4.476013 2.882573 2.452347 2.866986 6.004096 3.030927 0.000000 6.021713 6.704272 3.688678 8.829203 4.997832 6.055813 2.549215 3.272005 1.016124 5.290957 4.715256 6.072177 7.136080 7.790669 3.893225 6.130892 4.732135 4.429385 2.081718 5.870286 5.325339 4.685609 6.244274 6.345060 8.015061 7.136407 8.436305 2.823313 7.120980 8.498216 0.000000 5.069706 7.738156 5.226755 9.774491 5.676946 6.070551 3.270343 2.492675 1.015909 6.354277 6.026522 7.493545 8.370933 8.891045 4.343476 6.519039 4.662642 3.846438 2.063589 4.466761 6.452549 5.829316 7.771550 7.808184 9.299385 8.140765 9.629972 4.259132 7.589071 9.342888 1.769253 0.000000 2.479184 8.798527 7.820179 10.278751 6.472957 5.365154 5.173936 2.788012 4.480597 7.765596 7.949105 9.459600 9.765536 9.879659 5.227597 6.478653 4.377251 3.005550 4.038610 1.098635 8.140200 7.435586 10.032529 9.867303 10.744572 9.021647 10.788497 6.847901 7.471809 9.667926 5.479485 4.023359 0.000000 2.415723 9.632302 9.106579 11.117076 7.303350 5.748880 6.386218 3.993593 5.939141 8.696308 9.146813 10.637561 10.769572 10.911203 6.186997 7.018199 5.065430 3.776569 5.357475 1.100955 8.991012 8.712247 11.178420 11.161478 11.677867 10.133539 11.892299 8.140123 7.910270 10.398886 6.955164 5.498543 1.812738 0.000000 2.479108 8.861608 7.880767 10.710164 6.474433 5.358867 5.178404 2.793741 4.486516 7.745131 8.140978 9.666044 9.977244 10.336692 5.229899 6.472177 4.376046 3.007064 4.043882 1.098663 7.885017 7.859769 10.075897 10.228815 10.860420 9.612574 11.306731 6.879085 7.461820 10.005004 5.484715 4.029783 1.799179 1.812711 0.000000 C11H15N5O3S 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 0 282.21439999999984 AuxInfo=1/0/N:20,12,14,16,13,11,17,15,18,10,19,9,6,7,8,5,4,3,2,1/CRV:4.3,7.3,8.3,9.3,11.3,13.2,14.2,15.2/rA:35SOOONN2N2N2NCCCCCC3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;;;;s2s5;s3s10;s11;s2s12;s4s13;s5s7;s5s6;s6s15;s1s8s17;s7s8s9;s1;s10;s11;s12;s12;s13;s14;s14;s3;s16;s4;s9;s9;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6005884 0.1706889 0.1402467 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= 11935 NPrTT= 60495 LenC2= 10297 LenP2D= 32714. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 1.27D-03 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 227 227 227 227 227 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1324.10853992716 -1324.09424510089 0.014294826266 -1324.36228415315 -0.268039052261 -1324.37016304274 -0.007878889590 -1324.42099105093 -0.050828008188 -1324.42523535452 -0.004244303588 -1324.42559392507 -0.000358570549 -1324.42563251552 -0.000038590450 -1324.42564142001 -0.000008904491 -1324.42567608300 -0.000034662996 -1324.42567587872 0.000000204280 -1324.42567636854 -0.000000489816 -1324.42567646562 -0.000000097078 -1324.42567648132 -0.000000015702 -1324.42567648206 -0.000000000739 -1324.42567648205 0.000000000003 -1324.42567648211 -0.000000000054 -1324.42567648 17 1.319272177778e+03 -6.557419133188e+03 2.189885040861e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=411477101. IVT= 191800 IEndB= 191800 NGot= 939524096 MDV= 534872836 LenX= 534872836 LenY= 534815751 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= 28441 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523504 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=411295803. 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.25D-14 1.00D-09 XBig12= 4.95D+02 1.64D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.25D-14 1.00D-09 XBig12= 1.67D+02 2.71D+00. 105 vectors produced by pass 2 Test12= 1.25D-14 1.00D-09 XBig12= 9.20D-01 1.73D-01. 105 vectors produced by pass 3 Test12= 1.25D-14 1.00D-09 XBig12= 8.59D-04 3.26D-03. 87 vectors produced by pass 4 Test12= 1.25D-14 1.00D-09 XBig12= 2.00D-07 6.95D-05. 13 vectors produced by pass 5 Test12= 1.25D-14 1.00D-09 XBig12= 1.71D-11 3.80D-07. 2 vectors produced by pass 6 Test12= 1.25D-14 1.00D-09 XBig12= 2.21D-15 8.71D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 522 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 188.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 266.459 1.173 196.767 -14.270 8.033 102.937 441.605 -0.721 413.430 -41.544 26.292 171.488 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2874.900S Sat Mar 3 23:03:44 2018 -88.10627 -18.79376 -18.75955 -18.74583 -14.07848 -14.03446 -14.02753 -14.01588 -14.01002 -10.02960 -10.01037 -9.99546 -9.99311 -9.97538 -9.97084 -9.96923 -9.95255 -9.94761 -9.92572 -9.91819 -7.70724 -5.73043 -5.72474 -5.71717 -0.98389 -0.95928 -0.93231 -0.92768 -0.92171 -0.85311 -0.84570 -0.82350 -0.73959 -0.73367 -0.70659 -0.69709 -0.64332 -0.62906 -0.60535 -0.59234 -0.57223 -0.55369 -0.54230 -0.51998 -0.50136 -0.48566 -0.47997 -0.46269 -0.45750 -0.45188 -0.43439 -0.43175 -0.41619 -0.40935 -0.40377 -0.39499 -0.39324 -0.38602 -0.37475 -0.36951 -0.35854 -0.35530 -0.33063 -0.32454 -0.31515 -0.30677 -0.30264 -0.28526 -0.28243 -0.27110 -0.25363 -0.24472 -0.24072 -0.22182 -0.22150 -0.21897 -0.21417 -0.19929 -0.08076 -0.04428 -0.01668 -0.00413 0.00769 0.02686 0.04582 0.05040 0.06068 0.07294 0.08185 0.08636 0.09661 0.09974 0.10334 0.10803 0.12425 0.12657 0.13426 0.13818 0.14277 0.14773 0.15295 0.16035 0.16049 0.17105 0.17365 0.18726 0.19428 0.19741 0.20793 0.21749 0.22545 0.22897 0.23361 0.23967 0.24305 0.24342 0.24806 0.25822 0.26227 0.27259 0.28205 0.29260 0.29692 0.30399 0.31184 0.32305 0.32754 0.33223 0.33419 0.33658 0.34621 0.36033 0.36337 0.36848 0.37563 0.38361 0.38844 0.40438 0.41585 0.42494 0.42886 0.43344 0.43729 0.44864 0.45390 0.46030 0.46315 0.49102 0.49498 0.50550 0.52434 0.53002 0.53988 0.56249 0.57225 0.59672 0.60441 0.61540 0.63492 0.64681 0.65417 0.66902 0.67897 0.68786 0.70979 0.73142 0.73906 0.76561 0.77216 0.77933 0.79995 0.81719 0.82979 0.83530 0.84655 0.85879 0.88023 0.89223 0.89613 0.91542 0.92318 0.93525 0.96078 0.97108 0.98890 0.99669 1.02667 1.03429 1.04597 1.06042 1.06481 1.07146 1.07923 1.10373 1.11893 1.13403 1.14511 1.15766 1.17026 1.20413 1.21800 1.22935 1.24912 1.25286 1.31543 1.32651 1.35797 1.42943 1.45580 1.46634 1.53194 1.64559 1.75193 1.79226 5.10933 5.13056 5.22021 7.44656 22.34291 22.42665 22.43540 22.48476 22.49378 22.54222 22.56272 22.58368 22.59834 22.63949 22.71400 31.43828 31.47934 31.51867 31.53142 31.55480 41.48524 41.53985 41.57009 191.70390 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 S O O O N N N N N 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 0.292660 -0.313706 -0.436351 -0.434797 -0.212351 -0.045272 -0.215797 -0.050939 -0.591094 -0.038847 -0.136860 -0.516988 -0.070850 -0.321512 0.258422 -0.209215 0.094841 -0.362730 0.007024 -0.827609 0.256029 0.222095 0.253201 0.242615 0.256355 0.192677 0.222916 0.378424 0.283026 0.351717 0.334137 0.335933 0.278485 0.245910 0.278452 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 S O O O N N N N N C C C C C C C C C C C 0.292660 -0.313706 -0.057927 -0.083080 -0.212351 -0.045272 -0.215797 -0.050939 0.078976 0.217182 0.085235 -0.021172 0.185505 0.094081 0.258422 0.073811 0.094841 -0.362730 0.007024 -0.024763 0.00000 -7.94495662e-01 1.85339697e+00 2.23146847e-01 2.66458755e+02 1.17298513e+00 1.96767448e+02 -1.42700051e+01 8.03271408e+00 1.02937350e+02 -13.2202 0.0013 0.0017 0.0022 3.4357 4.7559 20.6285 34.1836 48.9343 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.7167 34.1239 48.9244 82.2388 93.7783 103.8815 112.2679 117.8700 138.6288 158.2243 178.5104 214.0579 229.5653 238.8695 248.8412 296.0408 329.6666 340.6394 350.5532 393.9276 422.8643 427.0706 448.5203 462.0947 484.9791 502.9656 511.5449 553.2350 592.6151 610.4114 626.3881 640.5872 662.1447 681.9455 711.0966 760.4967 778.0718 783.9483 816.9165 826.3428 857.7190 875.4050 895.5337 923.7215 953.3288 964.1410 977.3094 979.3486 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