Gaussian 09 GINC-KIMIK2023 CBGUSER 000184543 EM64L-G09RevD.01 13-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 222.2021999999999 0 1 AuxInfo=1/0/N:14,15,16,12,11,9,10,6,7,8,13,3,5,4,2,1/E:(2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,15.1/rA:29SO1NNN2C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHH/rB:;;;s1;;s1s6;s3s5s6;s6;s9;s7;s10s11;s2s3s4;s10;s4;s4;s9;s11;s12;s3;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20958.inp" -scrdir="/scratch/" chk=000184543.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 000184543 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 32 16 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 31.9720718 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 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 1 1 2 3 3 3 4 4 4 5 6 6 6 7 9 9 10 10 11 11 12 14 14 14 15 15 15 16 16 16 5 7 13 8 13 20 13 15 16 8 7 8 9 11 10 17 12 14 12 18 19 21 22 23 24 25 26 27 28 29 1.7353 1.7499 1.2114 1.4134 1.4347 1.0189 1.4336 1.4892 1.4858 1.3212 1.4114 1.4857 1.3991 1.3943 1.3989 1.087 1.4158 1.4938 1.3919 1.0888 1.0899 1.0998 1.0977 1.1005 1.1086 1.101 1.1017 1.1028 1.1033 1.1029 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 8 8 13 13 13 15 1 7 7 8 1 1 6 3 3 5 6 6 10 9 9 12 7 7 12 10 10 11 2 2 3 10 10 10 21 21 22 4 4 4 24 24 25 4 4 4 27 27 28 1 3 3 3 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 7 13 20 20 15 16 16 8 8 9 9 6 11 11 5 6 6 10 17 17 12 14 14 12 18 18 11 19 19 3 4 4 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 94.4228 123.0877 116.5804 120.1853 113.7179 118.4909 113.5583 109.9361 110.0925 120.0936 129.8089 109.3275 129.1134 121.5553 123.2616 120.4596 116.1964 118.8033 120.5898 120.6019 120.3053 120.5641 119.1302 118.044 121.0271 120.9288 121.195 119.1411 119.6634 122.7127 122.6956 114.0673 111.4033 112.974 111.1756 106.9855 107.171 106.8106 109.7905 113.4002 108.7159 107.5516 107.8121 109.4251 109.6687 110.1446 113.3598 106.7519 108.7723 107.9132 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 5 5 13 13 20 20 8 8 20 20 15 15 16 16 13 13 13 16 16 16 13 13 13 15 15 15 1 1 8 8 9 9 7 7 9 9 7 7 8 8 1 1 6 6 6 6 17 17 9 9 14 14 9 9 9 12 12 12 7 7 18 18 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 5 7 7 8 8 8 8 13 13 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 16 16 8 8 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 14 14 14 14 14 14 12 12 12 12 8 6 11 5 6 5 6 2 4 2 4 2 3 2 3 24 25 26 24 25 26 27 28 29 27 28 29 3 6 1 11 1 11 3 5 3 5 10 17 10 17 12 18 12 18 12 14 12 14 11 19 11 19 21 22 23 21 22 23 10 19 10 19 -1.5166 1.1674 -179.5456 33.8274 -149.5997 -150.5752 25.9978 23.475 -164.6328 -151.9698 19.9223 -14.0288 174.0775 -151.3498 36.7565 36.0266 -84.3003 153.747 175.4877 55.1608 -66.792 -72.0429 170.7538 49.7359 150.5718 33.3684 -87.6495 178.1733 1.4654 -0.5538 -179.9046 178.7035 -0.6473 -177.4123 -0.6057 3.4242 -179.7693 0.5812 -178.6118 179.6732 0.4802 -178.9975 0.887 0.2129 -179.9026 -0.1096 -179.8825 179.0832 -0.6896 -0.3239 179.9433 179.4522 -0.2807 -121.8081 -1.3461 118.7267 58.4164 178.8785 -61.0488 0.269 -179.9996 -179.6156 0.1158 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 153 174 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 29 29 29 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= 8001 NPrTT= 40277 LenC2= 7084 LenP2D= 22985. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 5.45D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 153 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00062 0.00178 0.00491 0.00841 0.00926 0.01383 0.01473 0.01487 0.01523 0.01559 0.01700 0.01797 0.01889 0.02000 0.02057 0.02109 0.02146 0.02180 0.03089 0.05225 0.06932 0.07113 0.07161 0.07232 0.07243 0.07453 0.15137 0.15578 0.15947 0.15968 0.15996 0.15999 0.16000 0.16016 0.16024 0.16033 0.16066 0.16394 0.16621 0.19112 0.21939 0.22462 0.23596 0.24228 0.24744 0.24901 0.25018 0.25205 0.25393 0.25581 0.27354 0.28536 0.32781 0.33063 0.33272 0.33368 0.33379 0.33466 0.33549 0.33596 0.33652 0.33732 0.33908 0.34199 0.34280 0.34866 0.35033 0.35343 0.37397 0.39348 0.42187 0.42276 0.43305 0.43740 0.44294 0.45371 0.46746 0.49840 0.50868 0.59265 0.92432 RFO step: Lambda=-3.04216235D-07. 1 2 3 0.00239714 0.00000335 0.00000000 0.00000300 0.00000271 0.00000271 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 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 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 3.44497 3.42248 2.38195 2.65928 2.69783 1.92879 2.64511 2.77973 2.77746 2.53972 2.69068 2.77165 2.68248 2.66665 2.66410 2.07399 2.70179 2.86972 2.66104 2.06824 2.07274 2.09051 2.08527 2.09027 2.07956 2.09231 2.09233 2.10059 2.08620 2.08649 1.61144 2.18085 2.02674 2.06785 2.06392 2.16596 2.05235 1.89323 1.93926 2.08824 2.25559 1.91467 2.25547 2.11272 2.10114 2.11590 2.06529 2.09926 2.09824 2.08542 2.07214 2.11771 2.09331 2.06440 2.11591 2.10288 2.12945 2.07437 2.07933 2.14865 2.15761 1.97634 1.94285 1.94887 1.94175 1.87978 1.86842 1.87853 1.88884 1.93446 1.93606 1.89599 1.91000 1.89799 1.97203 1.90248 1.93517 1.87231 1.90462 1.87365 -0.03578 0.03437 -3.13510 0.67876 -2.50806 -2.59883 0.49753 0.32406 -2.85301 -2.67859 0.42752 0.13445 -2.97145 -2.95898 0.21830 0.03586 -2.04153 2.13135 3.13246 1.05507 -1.05523 -1.56129 2.64211 0.58320 1.62817 -0.45162 -2.51053 3.12693 0.02928 -0.02444 -3.14082 3.10357 -0.01281 -3.10083 -0.00356 0.05600 -3.12991 0.01641 -3.10016 -3.14155 0.02508 -3.11302 0.02769 -0.00207 3.13864 -0.00519 -3.13788 3.11156 -0.02113 -0.01015 3.14142 3.12266 -0.00895 -2.10178 -0.00020 2.09904 1.04882 -3.13278 -1.03354 0.01369 -3.13790 -3.12702 0.00456 0.00007 0.00002 0.00003 0.00003 -0.00018 -0.00003 0.00021 0.00006 0.00005 -0.00002 0.00003 -0.00001 0.00001 0.00006 0.00002 0.00002 0.00003 0.00002 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00003 0.00001 0.00003 0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00007 -0.00006 -0.00004 0.00000 0.00001 0.00000 -0.00001 0.00003 -0.00002 -0.00003 -0.00001 0.00004 0.00002 -0.00002 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00008 0.00008 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00003 0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00004 0.00001 0.00003 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00000 0.00003 -0.00003 -0.00001 -0.00004 -0.00002 0.00003 0.00000 0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00088 -0.00027 0.00004 0.00009 0.00001 -0.00003 0.00015 0.00004 0.00014 0.00004 0.00010 0.00006 0.00001 0.00017 0.00003 0.00004 0.00008 0.00004 -0.00001 0.00004 0.00003 0.00004 0.00004 0.00003 -0.00002 0.00002 0.00000 -0.00003 -0.00005 0.00012 -0.00006 -0.00001 -0.00016 0.00024 -0.00009 0.00006 0.00006 -0.00022 -0.00008 0.00006 0.00002 0.00021 -0.00008 -0.00013 0.00004 -0.00020 0.00016 0.00006 -0.00002 -0.00003 -0.00007 0.00002 0.00005 0.00006 -0.00004 -0.00002 0.00004 -0.00001 -0.00002 -0.00005 -0.00005 0.00011 0.00000 -0.00007 0.00003 0.00002 0.00000 0.00002 0.00005 0.00000 -0.00001 -0.00001 -0.00012 0.00010 0.00001 -0.00007 0.00011 0.00020 0.00015 -0.00043 0.00010 -0.00017 -0.00010 0.00047 0.00044 0.00135 0.00132 -0.00327 -0.00288 -0.00415 -0.00375 0.00036 -0.00003 -0.00146 -0.00185 0.00087 0.00086 0.00074 0.00258 0.00257 0.00245 0.00171 0.00150 0.00200 -0.00011 -0.00032 0.00018 -0.00004 0.00001 0.00019 0.00014 0.00018 0.00013 -0.00011 -0.00014 -0.00010 -0.00013 -0.00003 -0.00010 -0.00004 -0.00011 -0.00018 -0.00003 -0.00011 0.00004 -0.00008 -0.00015 -0.00001 -0.00008 0.00010 -0.00003 0.00017 0.00004 0.00030 0.00027 0.00028 0.00023 0.00020 0.00021 -0.00001 0.00012 -0.00016 -0.00003 0.00013 0.00006 0.00000 0.00009 -0.00041 -0.00002 0.00026 0.00009 -0.00001 -0.00002 -0.00001 -0.00009 0.00000 0.00003 0.00000 0.00002 0.00001 0.00002 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00004 0.00004 -0.00002 -0.00009 0.00010 -0.00004 0.00002 0.00002 0.00001 -0.00004 0.00001 0.00038 -0.00043 -0.00011 0.00000 0.00003 -0.00003 -0.00004 0.00009 -0.00005 -0.00013 0.00007 0.00012 0.00002 -0.00007 0.00006 -0.00004 0.00001 0.00003 0.00002 -0.00002 0.00000 0.00003 -0.00001 -0.00002 0.00006 -0.00020 0.00014 -0.00005 -0.00005 0.00002 0.00002 0.00001 0.00006 0.00000 0.00004 -0.00018 -0.00001 0.00015 0.00001 -0.00002 -0.00016 -0.00017 0.00018 0.00022 -0.00004 0.00003 0.00033 0.00004 -0.00009 0.00171 -0.00018 0.00162 0.00040 0.00028 0.00049 0.00037 0.00079 0.00090 0.00191 0.00202 0.00127 0.00126 0.00134 0.00025 0.00024 0.00032 -0.00467 -0.00477 -0.00452 -0.00358 -0.00368 -0.00343 0.00135 -0.00040 -0.00059 -0.00033 -0.00039 -0.00013 -0.00108 0.00067 -0.00130 0.00045 0.00022 0.00012 0.00045 0.00035 0.00030 0.00001 -0.00002 -0.00031 -0.00015 -0.00019 -0.00005 -0.00010 -0.00001 0.00033 0.00004 0.00038 0.00086 0.00081 0.00087 0.00081 0.00077 0.00082 0.00009 -0.00025 0.00038 0.00004 0.00101 -0.00021 0.00004 0.00018 -0.00041 -0.00006 0.00041 0.00013 0.00013 0.00002 0.00009 -0.00003 0.00001 0.00019 0.00003 0.00006 0.00009 0.00006 -0.00002 0.00004 0.00004 0.00005 0.00004 0.00002 -0.00006 0.00006 -0.00002 -0.00013 0.00005 0.00009 -0.00004 0.00001 -0.00014 0.00021 -0.00006 0.00045 -0.00035 -0.00034 -0.00007 0.00009 -0.00001 0.00017 0.00001 -0.00019 -0.00009 -0.00013 0.00028 0.00007 -0.00010 0.00003 -0.00011 0.00003 0.00008 0.00008 -0.00006 -0.00002 0.00006 -0.00002 -0.00004 0.00002 -0.00026 0.00025 -0.00006 -0.00012 0.00005 0.00004 0.00001 0.00009 0.00004 0.00004 -0.00019 -0.00002 0.00003 0.00011 -0.00001 -0.00023 -0.00006 0.00038 0.00038 -0.00047 0.00012 0.00017 -0.00006 0.00038 0.00215 0.00117 0.00294 -0.00288 -0.00260 -0.00366 -0.00338 0.00116 0.00088 0.00045 0.00016 0.00214 0.00212 0.00208 0.00283 0.00281 0.00277 -0.00297 -0.00328 -0.00253 -0.00369 -0.00400 -0.00325 0.00131 -0.00039 -0.00039 -0.00019 -0.00021 -0.00001 -0.00119 0.00053 -0.00140 0.00032 0.00019 0.00002 0.00041 0.00024 0.00012 -0.00003 -0.00013 -0.00027 -0.00023 -0.00034 -0.00006 -0.00017 0.00009 0.00031 0.00020 0.00042 0.00115 0.00108 0.00115 0.00104 0.00097 0.00103 0.00008 -0.00013 0.00023 0.00001 3.44598 3.42227 2.38199 2.65945 2.69742 1.92873 2.64552 2.77986 2.77758 2.53974 2.69077 2.77162 2.68248 2.66684 2.66413 2.07405 2.70188 2.86978 2.66102 2.06828 2.07278 2.09056 2.08531 2.09029 2.07950 2.09237 2.09232 2.10046 2.08625 2.08658 1.61140 2.18086 2.02660 2.06806 2.06386 2.16640 2.05200 1.89290 1.93918 2.08833 2.25558 1.91484 2.25548 2.11253 2.10105 2.11577 2.06557 2.09933 2.09814 2.08544 2.07202 2.11774 2.09339 2.06448 2.11585 2.10286 2.12951 2.07434 2.07929 2.14866 2.15736 1.97659 1.94279 1.94875 1.94180 1.87982 1.86843 1.87862 1.88888 1.93450 1.93587 1.89597 1.91003 1.89810 1.97201 1.90224 1.93511 1.87269 1.90500 1.87318 -0.03565 0.03454 -3.13516 0.67915 -2.50591 -2.59766 0.50047 0.32118 -2.85561 -2.68225 0.42414 0.13561 -2.97058 -2.95854 0.21846 0.03800 -2.03941 2.13344 3.13528 1.05788 -1.05246 -1.56426 2.63884 0.58068 1.62448 -0.45561 -2.51377 3.12825 0.02888 -0.02483 -3.14102 3.10336 -0.01282 -3.10202 -0.00304 0.05460 -3.12960 0.01659 -3.10014 -3.14113 0.02532 -3.11291 0.02766 -0.00219 3.13837 -0.00542 -3.13822 3.11150 -0.02130 -0.01006 -3.14146 3.12287 -0.00854 -2.10063 0.00089 2.10019 1.04986 -3.13181 -1.03250 0.01378 -3.13803 -3.12680 0.00458 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000209 0.000032 0.009545 0.002397 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.254909e-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 1 1 2 3 3 3 4 4 4 5 6 6 6 7 9 9 10 10 11 11 12 14 14 14 15 15 15 16 16 16 5 7 13 8 13 20 13 15 16 8 7 8 9 11 10 17 12 14 12 18 19 21 22 23 24 25 26 27 28 29 1.823 1.8111 1.2605 1.4072 1.4276 1.0207 1.3997 1.471 1.4698 1.344 1.4238 1.4667 1.4195 1.4111 1.4098 1.0975 1.4297 1.5186 1.4082 1.0945 1.0968 1.1063 1.1035 1.1061 1.1005 1.1072 1.1072 1.1116 1.104 1.1041 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = 0.0001|-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 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 5 8 8 13 13 13 15 1 7 7 8 1 1 6 3 3 5 6 6 10 9 9 12 7 7 12 10 10 11 2 2 3 10 10 10 21 21 22 4 4 4 24 24 25 4 4 4 27 27 28 1 3 3 3 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 7 13 20 20 15 16 16 8 8 9 9 6 11 11 5 6 6 10 17 17 12 14 14 12 18 18 11 19 19 3 4 4 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 92.3286 124.9535 116.1237 118.4789 118.2541 124.1002 117.5911 108.4742 111.1111 119.6474 129.2359 109.7025 129.2289 121.0497 120.3864 121.2321 118.3324 120.2788 120.2203 119.4855 118.7248 121.3356 119.9376 118.2814 121.2326 120.486 122.0086 118.8524 119.1366 123.1084 123.6221 113.2362 111.3171 111.6618 111.2544 107.7033 107.0524 107.6318 108.2224 110.8367 110.9283 108.6323 109.4351 108.7466 112.9888 109.0039 110.8769 107.2754 109.1267 107.3524 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 5 5 13 13 20 20 8 8 20 20 15 15 16 16 13 13 13 16 16 16 13 13 13 15 15 15 1 1 8 8 9 9 7 7 9 9 7 7 8 8 1 1 6 6 6 6 17 17 9 9 14 14 9 9 9 12 12 12 7 7 18 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 5 7 7 8 8 8 8 13 13 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 16 16 8 8 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 14 14 14 14 14 14 12 12 12 8 6 11 5 6 5 6 2 4 2 4 2 3 2 3 24 25 26 24 25 26 27 28 29 27 28 29 3 6 1 11 1 11 3 5 3 5 10 17 10 17 12 18 12 18 12 14 12 14 11 19 11 19 21 22 23 21 22 23 10 19 10 -2.0498 1.9695 -179.6279 38.8903 -143.7011 -148.9022 28.5064 18.5672 -163.4656 -153.4721 24.4951 7.7034 -170.2517 -169.5373 12.5076 2.0545 -116.971 122.1175 179.4766 60.451 -60.4605 -89.4554 151.3819 33.4151 93.2871 -25.8757 -143.8425 179.1601 1.6774 -1.4002 -179.956 177.8216 -0.7342 -177.6645 -0.2041 3.2087 -179.3309 0.94 -177.6258 -179.9973 1.4369 -178.3631 1.5863 -0.1185 179.831 -0.2973 -179.787 178.2791 -1.2107 -0.5816 -180.01 178.9155 -0.513 -120.4233 -0.0113 120.2663 60.0931 -179.4949 -59.2174 0.7845 -179.7886 -179.1653 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 222.2021999999999 AuxInfo=1/0/N:14,15,16,12,11,9,10,6,7,8,13,3,5,4,2,1/E:(2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,15.1/rA:29SO1NNN2C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHH/rB:;;;s1;;s1s6;s3s5s6;s6;s9;s7;s10s11;s2s3s4;s10;s4;s4;s9;s11;s12;s3;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.594764 0.000000 3.890690 2.324753 0.000000 6.003057 2.323591 2.406506 0.000000 1.735320 3.012207 2.406536 4.307101 0.000000 2.586283 4.213730 2.516745 4.914208 2.384538 0.000000 1.749894 5.039412 3.699698 6.082213 2.557696 1.411359 0.000000 2.514029 2.900374 1.413361 3.727515 1.321184 1.485739 2.374886 0.000000 3.928809 5.010728 3.102009 5.302482 3.727991 1.399054 2.435043 2.612731 0.000000 4.511901 6.324174 4.490401 6.696561 4.773836 2.408348 2.780751 3.840498 1.398889 0.000000 2.843319 6.356857 4.938064 7.340085 3.942441 2.448573 1.394268 3.701898 2.842633 2.446013 0.000000 4.077575 6.893914 5.238806 7.588127 4.850449 2.787369 2.388732 4.255475 2.441317 1.415765 1.391864 0.000000 4.674418 1.211415 1.434710 1.433626 2.998766 3.800238 4.849339 2.503993 4.432103 5.815523 6.151091 6.541754 0.000000 6.004597 7.388868 5.508715 7.481233 6.170512 3.786115 4.274131 5.121446 2.512680 1.493809 3.798551 2.508961 6.792854 0.000000 6.972488 2.724201 3.739059 1.489210 5.249617 6.217625 7.288565 4.926379 6.699415 8.092123 8.594415 8.933326 2.447560 8.894775 0.000000 6.411924 3.592102 2.849456 1.485828 4.782186 5.198271 6.386646 4.141997 5.472424 6.821718 7.585516 7.757490 2.509021 7.521331 2.488813 0.000000 4.745642 4.846038 2.873390 4.747868 4.188823 2.164893 3.424381 2.910715 1.087011 2.164873 3.929542 3.430362 4.116624 2.734467 6.169293 4.870585 0.000000 3.088813 7.108237 5.857588 8.246888 4.521394 3.437928 2.166683 4.539969 3.931450 3.436466 1.088822 2.163484 7.004918 4.671774 9.445873 8.508073 5.018337 0.000000 4.984250 7.962158 6.315913 8.648861 5.898388 3.877091 3.381307 5.344371 3.420403 2.166784 2.150947 1.089865 7.620771 2.696868 10.002604 8.790502 4.321001 2.490901 0.000000 4.553760 3.188729 1.018854 2.594338 3.245359 2.692542 4.029317 2.079502 2.829298 4.203152 5.106227 5.157889 2.136913 5.015998 4.066126 2.658360 2.321401 6.105103 6.190743 0.000000 6.510366 8.234273 6.220414 8.208769 6.789181 4.437880 4.780272 5.795924 3.254725 2.154070 4.140874 2.816065 7.569026 1.099774 9.660308 8.085251 3.519037 4.894209 2.728740 5.673223 0.000000 6.481836 7.176985 5.272661 6.992021 6.357640 4.034901 4.826875 5.174355 2.640847 2.171731 4.614909 3.445225 6.484282 1.097691 8.398533 6.985017 2.401055 5.574180 3.772237 4.635398 1.766282 0.000000 6.490815 7.881332 6.207377 8.154922 6.768828 4.421749 4.771355 5.771815 3.235107 2.151771 4.145180 2.830702 7.408169 1.100464 9.511487 8.339444 3.483091 4.902892 2.760956 5.796598 1.770628 1.764840 0.000000 6.895366 2.349270 3.970432 2.136492 5.235766 6.290648 7.283885 5.005980 6.831199 8.195530 8.584346 8.973216 2.560426 9.039059 1.108569 3.437935 6.368275 9.396500 10.035338 4.457502 9.885905 8.595072 9.549940 0.000000 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4.446168 5.161897 6.195294 4.031224 5.630056 6.952321 7.427030 7.740066 2.785722 7.785010 3.019515 1.102944 5.203534 8.272250 8.779383 2.953127 8.267399 7.368026 8.660569 3.943030 2.922071 3.518179 1.793149 1.783874 0.000000 0.8193488 0.2659757 0.2129329 -10.02346 -9.98297 -9.93877 -9.93691 -9.92829 -9.92448 -9.92192 -9.91924 -9.91909 -9.91579 -9.89777 -7.72762 -5.75085 -5.74476 -5.73726 -0.98322 -0.90545 -0.85868 -0.83469 -0.79978 -0.73057 -0.70652 -0.68312 -0.65596 -0.63645 -0.61883 -0.58192 -0.55752 -0.53733 -0.51543 -0.48784 -0.46855 -0.44226 -0.43361 -0.42449 -0.41730 -0.40611 -0.39947 -0.39241 -0.37822 -0.36841 -0.36142 -0.35819 -0.35213 -0.35140 -0.34249 -0.32967 -0.32397 -0.31260 -0.30675 -0.27779 -0.24642 -0.23667 -0.22561 -0.21832 -0.20107 -0.18984 -0.07178 -0.04020 -0.02111 -0.01790 0.01900 0.03759 0.06111 0.07652 0.09121 0.09323 0.09767 0.09958 0.11542 0.12815 0.13718 0.14401 0.14575 0.15306 0.15690 0.16355 0.17155 0.17464 0.18890 0.19382 0.20082 0.20833 0.21506 0.23442 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0.93037 0.91358 0.79565 0.22075 0.20114 0.23691 1.17437 0.81402 0.75928 0.35278 0.91908 0.89759 0.77851 -0.23879 -0.12582 0.17273 1.17432 0.81408 0.75046 0.52018 0.91878 0.92955 0.79039 0.02989 0.11443 0.20870 1.17437 0.81405 0.75360 0.53872 0.94134 0.90212 0.78113 0.19538 0.04629 0.21873 1.17446 0.81432 0.79054 0.15726 0.84414 0.84751 0.81141 0.09058 0.06046 0.13222 1.17415 0.81430 0.72364 0.72946 0.93181 0.89396 0.92594 0.23927 0.17598 0.22179 1.17427 0.81438 0.73346 0.69742 0.78491 0.94609 0.95111 0.09773 0.20604 0.22429 1.17427 0.81440 0.73445 0.69777 0.95470 0.89290 0.83638 0.21679 0.17602 0.13302 0.52021 0.24233 0.51688 0.23495 0.51784 0.24030 0.49486 0.19587 0.51049 0.25710 0.51400 0.26021 0.50989 0.25439 0.50298 0.22116 0.51336 0.25831 0.51401 0.26077 0.51671 0.26901 0.51105 0.25326 0.51167 0.24199 1.7203 -5.6007 1.3809 6.0194 -78.9427 -99.1150 -105.6731 10.5963 -5.4109 0.5778 15.6342 -4.5380 -11.0962 10.5963 -5.4109 0.5778 -24.3811 -16.9548 -31.8641 10.9685 -32.7421 3.4625 -7.8091 -2.6397 -6.9671 10.0919 -4251.3963 -1469.1939 -383.5085 8.1309 -90.5421 -81.1401 -141.8128 -82.2387 -146.1096 -1009.8617 -901.1106 -319.1029 -29.3481 -38.4609 -32.6939 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 0 222.2021999999999 AuxInfo=1/0/N:14,15,16,12,11,9,10,6,7,8,13,3,5,4,2,1/E:(2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,15.1/rA:29SO1NNN2C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHH/rB:;;;s1;;s1s6;s3s5s6;s6;s9;s7;s10s11;s2s3s4;s10;s4;s4;s9;s11;s12;s3;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.671941 0.000000 3.949137 2.364906 0.000000 6.025902 2.345614 2.360959 0.000000 1.822998 3.041928 2.387431 4.247384 0.000000 2.654461 4.210740 2.504365 4.851888 2.414209 0.000000 1.811097 5.064641 3.707541 6.047609 2.621391 1.423844 0.000000 2.585010 2.945577 1.407228 3.686609 1.343961 1.466693 2.383877 0.000000 4.015242 4.991613 3.096618 5.229920 3.771423 1.419506 2.458029 2.607672 0.000000 4.627465 6.316481 4.498797 6.630789 4.855031 2.453673 2.834792 3.858816 1.409780 0.000000 2.916144 6.379066 4.949863 7.303911 4.026136 2.468048 1.411129 3.718073 2.854003 2.482200 0.000000 4.168476 6.894130 5.242922 7.530853 4.930986 2.812785 2.420163 4.266163 2.443156 1.429728 1.408162 0.000000 4.751436 1.260474 1.427631 1.399732 3.006694 3.771119 4.857043 2.514037 4.381884 5.778182 6.154803 6.518226 0.000000 6.144658 7.379006 5.532987 7.416230 6.268044 3.855373 4.353010 5.158935 2.553492 1.518590 3.861087 2.552903 6.752474 0.000000 7.148642 2.809194 3.717802 1.470969 5.358931 6.163778 7.313929 4.961745 6.543804 7.931108 8.587388 8.836673 2.464215 8.665172 0.000000 6.561173 3.692087 2.802142 1.469766 4.862581 5.115916 6.379390 4.143752 5.285573 6.629121 7.543771 7.628232 2.535006 7.267129 2.515281 0.000000 4.836439 4.805670 2.864495 4.658316 4.219781 2.188104 3.455125 2.905798 1.097506 2.171432 3.951142 3.439994 4.040575 2.761049 5.935309 4.606937 0.000000 3.158880 7.152092 5.883494 8.230576 4.624523 3.465168 2.188778 4.572318 3.948386 3.471478 1.094464 2.178197 7.032538 4.730641 9.488849 8.511941 5.045426 0.000000 5.073171 7.965135 6.327345 8.596917 5.986397 3.909607 3.414607 5.361952 3.431936 2.181898 2.165652 1.096848 7.601722 2.740029 9.898394 8.655270 4.339636 2.497510 0.000000 4.617526 3.223257 1.020670 2.538291 3.230630 2.691114 4.041021 2.070485 2.834540 4.213851 5.118704 5.163298 2.114127 5.044131 3.964226 2.483716 2.330151 6.128096 6.203909 0.000000 6.656152 8.232525 6.234361 8.134772 6.887237 4.503097 4.863149 5.827566 3.288161 2.179753 4.215867 2.874574 7.529382 1.106251 9.442182 7.832042 3.538466 4.969660 2.795909 5.681853 0.000000 6.599202 7.125486 5.271371 6.894982 6.418773 4.081177 4.884643 5.185055 2.665060 2.181947 4.662145 3.477712 6.403404 1.103478 8.090434 6.663019 2.409288 5.621815 3.813938 4.645506 1.784340 0.000000 6.629732 7.876907 6.251053 8.110078 6.879363 4.499712 4.851320 5.824080 3.286481 2.178871 4.201048 2.867676 7.380758 1.106125 9.278226 8.091121 3.526298 4.949561 2.789913 5.849594 1.779036 1.783424 0.000000 6.920434 2.299861 3.888235 2.094548 5.194584 6.177583 7.219257 4.948002 6.672156 8.038828 8.506058 8.846397 2.485129 8.855045 1.100456 3.426600 6.168556 9.351832 9.907881 4.350695 9.705882 8.357812 9.374745 0.000000 7.647123 3.503374 4.392469 2.132673 5.828903 6.882113 7.973045 5.592701 7.353550 8.757073 9.292234 9.617744 3.183728 9.535429 1.107203 2.813870 6.782729 10.158337 10.693917 4.648343 10.253714 8.974145 10.207817 1.793171 0.000000 7.964821 3.627885 4.322801 2.133823 6.211692 6.694175 7.936981 5.640416 6.860955 8.201471 9.132622 9.229454 3.215859 8.759508 1.107216 2.815353 6.113829 10.087440 10.255018 4.368301 9.549143 8.072082 9.334541 1.802159 1.799945 0.000000 7.003947 4.274810 3.125940 2.161474 5.415528 5.177177 6.538111 4.468778 5.043138 6.304189 7.569849 7.448638 3.097875 6.726946 3.095629 1.111583 4.194600 8.598311 8.419569 2.500419 7.284302 6.000191 7.535539 3.992375 3.584388 3.029791 0.000000 7.471147 4.393080 3.838603 2.106108 5.734343 6.182444 7.408620 5.149802 6.376789 7.709097 8.595270 8.704357 3.374908 8.311379 2.577447 1.103971 5.687559 9.543385 9.728171 3.577581 8.837664 7.671104 9.149486 3.628573 2.474004 2.787005 1.784157 0.000000 5.962748 3.923492 2.558525 2.129768 4.350639 4.642480 5.812814 3.696723 4.922468 6.233878 6.971180 7.127044 2.724581 6.976321 3.377907 1.104124 4.397346 7.898539 8.151283 2.220425 7.439294 6.485867 7.880090 4.167684 3.559280 3.856292 1.805268 1.779023 0.000000 0.7593943 0.2715828 0.2121581 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= 188 188 188 188 188 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 8001 NPrTT= 40277 LenC2= 7086 LenP2D= 22952. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 5.99D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 187 187 187 188 188 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1063.17291798566 -1062.93813004328 0.234787942381 -1063.35676136248 -0.418631319202 -1063.42375186929 -0.066990506805 -1063.52950929763 -0.105757428345 -1063.54610850538 -0.016599207744 -1063.54757343516 -0.001464929790 -1063.54788997652 -0.000316541358 -1063.54792767990 -0.000037703373 -1063.54793299589 -0.000005315994 -1063.54803717650 -0.000104180605 -1063.54803712692 0.000000049576 -1063.54803730720 -0.000000180278 -1063.54803742303 -0.000000115834 -1063.54803745507 -0.000000032034 -1063.54803745729 -0.000000002226 -1063.54803745744 -0.000000000146 -1063.54803745747 -0.000000000028 -1063.54803745743 0.000000000036 -1063.54803746 19 1.059900867787e+03 -4.812362909308e+03 1.530896586246e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739254. IVT= 133844 IEndB= 133844 NGot= 939524096 MDV= 760492183 LenX= 760492183 LenY= 760454106 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.76801325e-01 -2.20347239e+00 5.43297622e-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 16 8 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 0.009316525 0.041285641 0.011555023 -0.009712125 0.058604708 -0.030277993 -0.003270672 0.008580286 0.003183685 -0.003255082 0.013940165 0.014695078 -0.028276852 0.002509635 0.001835541 -0.022333374 0.004928201 0.000834621 0.002574659 -0.009212927 -0.001783332 0.012468895 -0.027674957 -0.006424197 0.001744971 -0.001344308 0.000009618 -0.000511621 -0.007430745 -0.001962833 0.007923921 0.007433880 0.002017314 0.003927038 -0.001064805 -0.000183708 0.009495241 -0.061969757 0.018953719 0.005425577 -0.010250665 -0.004111823 0.003269958 -0.003270091 -0.014870431 0.003791119 -0.006095714 -0.005302826 -0.002528442 -0.005494912 -0.002430143 0.002825534 0.002901550 0.000856363 0.004279891 -0.000815347 -0.000259736 -0.001754917 -0.001018783 0.000757981 0.003419615 -0.001573076 0.002504595 -0.003829382 -0.001753941 -0.000438249 0.003153143 0.000095182 -0.002870143 0.002148310 -0.002904480 0.004931870 -0.000236167 0.001849771 0.005327729 -0.001329373 -0.001660353 0.001176703 0.000700412 -0.002414724 0.002882369 0.000078895 0.000822451 -0.002776998 0.000494302 0.002998117 0.002170204 0.061969757 0.012907390 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1063.56326763522 -1063.56330901119 -0.000041375973 -1063.56329900084 0.000010010358 -1063.56330967439 -0.000010673553 -1063.56334796867 -0.000038294279 -1063.56334805390 -0.000000085231 -1063.56334793108 0.000000122817 -1063.56334817355 -0.000000242472 -1063.56334818933 -0.000000015780 -1063.56334818995 -0.000000000622 -1063.56334819014 -0.000000000181 -1063.56334819012 0.000000000015 -1063.56334819015 -0.000000000025 -1063.56334819 13 1.059272115385e+03 -4.792413945831e+03 1.521338795861e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739254. IVT= 133844 IEndB= 133844 NGot= 939524096 MDV= 760492183 LenX= 760492183 LenY= 760454106 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 0.74114 1.22719 0.97970 1.00573 1.11112 0.85348 1.78685 1.79717 1.80873 0.21257 0.21067 0.20916 0.55284 0.68844 0.83220 0.25921 0.50107 0.85803 1.13252 0.85919 0.97444 0.85408 1.28019 1.05229 1.04889 0.43145 0.27967 0.34119 1.15908 0.83121 0.81602 0.73685 0.97808 0.97786 1.17898 0.18291 0.18333 0.45504 1.15914 0.83123 0.81542 0.67278 0.97623 1.03692 1.07570 0.13278 0.19739 0.25557 1.16024 0.82978 0.91446 0.92768 0.92485 0.94273 0.89874 0.26129 0.15217 0.32532 1.17431 0.81385 0.75143 0.42195 0.89000 0.91220 0.82483 -0.06222 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0.51066 0.24785 0.50990 0.23962 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 S O 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 0.364698 -0.253912 -0.499351 -0.153156 -0.337260 0.395415 -0.393613 0.209454 -0.565546 0.471717 -0.257899 -0.355923 0.285877 -0.814023 -0.617201 -0.651779 0.227498 0.244969 0.235674 0.325936 0.232470 0.222675 0.235287 0.285885 0.226010 0.219697 0.224440 0.241485 0.250478 0.00000 6.39280743e-01 -2.67601177e+00 4.29493085e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6249 -6.8017 1.0917 7.0778 -79.4149 -99.3593 -106.0680 13.7136 -4.5841 0.9730 15.5325 -4.4119 -11.1206 13.7136 -4.5841 0.9730 -20.0191 -40.1218 -38.9409 10.0154 -49.2013 -4.7054 -10.2936 -13.1367 -11.2622 7.0116 -4153.3150 -1613.1542 -386.8472 18.8093 -91.0626 -88.7598 -143.0507 -84.9065 -154.9834 -1008.6068 -881.4483 -342.3259 -25.3041 -33.9613 -29.6119 0 -1063.5633482 4.557E-9 6.009E-5 11.5480259,-3.2801471,-8.2678787,10.1957345,-3.4081705,0.7234088 C01 [X(C11H13N3O1S1)] 0.6392807 -2.6760118 0.4294931 @ 0.000047439 0.000037864 -0.000024392 -0.000055364 0.000044719 0.000030603 -0.000186828 0.000044221 -0.000165195 -0.000090665 -0.000060004 0.000036904 -0.000109289 -0.000045628 -0.000004255 -0.000037106 -0.000024796 -0.000058097 -0.000019516 0.000050185 0.000018602 0.000099372 0.000012573 0.000098987 0.000015606 0.000019602 0.000009893 0.000000373 -0.000032995 -0.000009478 0.000047447 -0.000045165 -0.000008390 -0.000008539 0.000033452 0.000010908 0.000369531 0.000011648 0.000017962 0.000009493 -0.000022993 -0.000015835 -0.000062546 -0.000011435 -0.000061209 0.000009226 -0.000132305 0.000001028 -0.000021528 -0.000006885 -0.000008858 0.000008450 0.000014445 -0.000011775 0.000012985 0.000003619 -0.000013483 -0.000009256 0.000035733 0.000056411 0.000004792 0.000000482 0.000014809 -0.000017528 0.000003220 -0.000000284 0.000010109 0.000003455 -0.000000513 0.000010185 -0.000023818 0.000010268 0.000004113 0.000000319 0.000025916 -0.000002618 -0.000001223 -0.000001286 -0.000019418 0.000032188 -0.000001353 -0.000010613 0.000037828 0.000013345 0.000001694 0.000021692 0.000038770 222.2021999999999 AuxInfo=1/0/N:14,15,16,12,11,9,10,6,7,8,13,3,5,4,2,1/E:(2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,15.1/rA:29SO1NNN2C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHH/rB:;;;s1;;s1s6;s3s5s6;s6;s9;s7;s10s11;s2s3s4;s10;s4;s4;s9;s11;s12;s3;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000184543 EM64L-G09RevD.01 13-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C11H13N3OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 222.2021999999999 0 1 AuxInfo=1/0/N:14,15,16,12,11,9,10,6,7,8,13,3,5,4,2,1/E:(2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,15.1/rA:29SO1NNN2C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHH/rB:;;;s1;;s1s6;s3s5s6;s6;s9;s7;s10s11;s2s3s4;s10;s4;s4;s9;s11;s12;s3;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21753.inp" -scrdir="/scratch/" chk=000184543-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 000184543 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 32 16 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 31.9720718 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 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| 0.000397 0.000073 0.094338 0.031770 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.348545e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1148.2397022300 194 448 194 62 62 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 29 29 29 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 0 222.2021999999999 AuxInfo=1/0/N:14,15,16,12,11,9,10,6,7,8,13,3,5,4,2,1/E:(2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,15.1/rA:29SO1NNN2C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHH/rB:;;;s1;;s1s6;s3s5s6;s6;s9;s7;s10s11;s2s3s4;s10;s4;s4;s9;s11;s12;s3;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.671942 0.000000 3.949137 2.364907 0.000000 6.025901 2.345613 2.360958 0.000000 1.822998 3.041929 2.387432 4.247384 0.000000 2.654461 4.210741 2.504366 4.851889 2.414210 0.000000 1.811097 5.064642 3.707541 6.047609 2.621391 1.423843 0.000000 2.585010 2.945578 1.407229 3.686609 1.343961 1.466693 2.383877 0.000000 4.015242 4.991614 3.096619 5.229920 3.771424 1.419507 2.458029 2.607672 0.000000 4.627465 6.316482 4.498797 6.630789 4.855032 2.453673 2.834792 3.858817 1.409779 0.000000 2.916143 6.379066 4.949864 7.303911 4.026136 2.468047 1.411129 3.718073 2.854002 2.482200 0.000000 4.168475 6.894130 5.242923 7.530853 4.930986 2.812784 2.420162 4.266163 2.443155 1.429728 1.408162 0.000000 4.751436 1.260474 1.427631 1.399732 3.006694 3.771120 4.857043 2.514037 4.381884 5.778182 6.154802 6.518226 0.000000 6.144657 7.379006 5.532987 7.416230 6.268044 3.855372 4.353009 5.158934 2.553491 1.518590 3.861086 2.552902 6.752474 0.000000 7.148642 2.809193 3.717802 1.470969 5.358931 6.163778 7.313929 4.961745 6.543805 7.931108 8.587388 8.836672 2.464215 8.665172 0.000000 6.561173 3.692087 2.802141 1.469766 4.862581 5.115917 6.379390 4.143752 5.285574 6.629121 7.543770 7.628231 2.535006 7.267129 2.515281 0.000000 4.836438 4.805671 2.864495 4.658316 4.219782 2.188104 3.455125 2.905798 1.097507 2.171432 3.951142 3.439994 4.040575 2.761048 5.935309 4.606937 0.000000 3.158879 7.152092 5.883494 8.230576 4.624523 3.465167 2.188778 4.572318 3.948385 3.471478 1.094464 2.178197 7.032538 4.730640 9.488849 8.511941 5.045426 0.000000 5.073170 7.965135 6.327345 8.596916 5.986396 3.909607 3.414607 5.361952 3.431936 2.181897 2.165651 1.096848 7.601722 2.740028 9.898393 8.655269 4.339635 2.497510 0.000000 4.617526 3.223258 1.020670 2.538290 3.230630 2.691114 4.041021 2.070485 2.834541 4.213851 5.118704 5.163298 2.114127 5.044131 3.964226 2.483716 2.330151 6.128096 6.203908 0.000000 6.656151 8.232525 6.234361 8.134771 6.887237 4.503096 4.863148 5.827565 3.288161 2.179753 4.215867 2.874574 7.529382 1.106251 9.442182 7.832041 3.538466 4.969660 2.795909 5.681852 0.000000 6.599202 7.125487 5.271371 6.894982 6.418774 4.081177 4.884643 5.185055 2.665060 2.181947 4.662145 3.477712 6.403404 1.103478 8.090434 6.663019 2.409287 5.621815 3.813939 4.645505 1.784340 0.000000 6.629732 7.876907 6.251054 8.110078 6.879364 4.499712 4.851319 5.824080 3.286481 2.178871 4.201048 2.867676 7.380758 1.106126 9.278226 8.091121 3.526298 4.949561 2.789913 5.849593 1.779035 1.783425 0.000000 6.920434 2.299860 3.888234 2.094548 5.194584 6.177583 7.219257 4.948002 6.672156 8.038829 8.506058 8.846397 2.485129 8.855045 1.100456 3.426599 6.168556 9.351832 9.907880 4.350695 9.705882 8.357812 9.374745 0.000000 7.647123 3.503373 4.392468 2.132673 5.828904 6.882113 7.973045 5.592701 7.353550 8.757073 9.292234 9.617744 3.183728 9.535429 1.107202 2.813870 6.782729 10.158336 10.693917 4.648343 10.253713 8.974145 10.207817 1.793171 0.000000 7.964821 3.627885 4.322800 2.133824 6.211692 6.694176 7.936981 5.640416 6.860955 8.201470 9.132622 9.229453 3.215859 8.759508 1.107216 2.815353 6.113829 10.087439 10.255017 4.368300 9.549142 8.072082 9.334541 1.802159 1.799945 0.000000 7.003947 4.274810 3.125940 2.161474 5.415528 5.177178 6.538111 4.468778 5.043138 6.304189 7.569849 7.448638 3.097875 6.726946 3.095629 1.111583 4.194600 8.598311 8.419569 2.500419 7.284302 6.000191 7.535539 3.992375 3.584388 3.029791 0.000000 7.471147 4.393080 3.838602 2.106108 5.734342 6.182444 7.408620 5.149802 6.376789 7.709096 8.595270 8.704356 3.374907 8.311378 2.577447 1.103971 5.687558 9.543384 9.728170 3.577581 8.837663 7.671103 9.149485 3.628573 2.474004 2.787005 1.784156 0.000000 5.962748 3.923492 2.558524 2.129768 4.350639 4.642480 5.812814 3.696723 4.922469 6.233879 6.971180 7.127044 2.724581 6.976321 3.377906 1.104124 4.397347 7.898539 8.151283 2.220425 7.439295 6.485867 7.880091 4.167683 3.559279 3.856292 1.805268 1.779022 0.000000 C11H13N3OS 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 0 222.2021999999999 AuxInfo=1/0/N:14,15,16,12,11,9,10,6,7,8,13,3,5,4,2,1/E:(2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,15.1/rA:29SO1NNN2C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHH/rB:;;;s1;;s1s6;s3s5s6;s6;s9;s7;s10s11;s2s3s4;s10;s4;s4;s9;s11;s12;s3;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7593944 0.2715828 0.2121581 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= 8001 NPrTT= 40277 LenC2= 7086 LenP2D= 22952. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 5.99D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 187 187 187 188 188 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1063.19851483260 -1062.56826398037 0.630250852227 -1063.24760546040 -0.679341480029 -1063.49801493391 -0.250409473502 -1063.51987247990 -0.021857545995 -1063.55927800914 -0.039405529241 -1063.56280464824 -0.003526639096 -1063.56320596861 -0.000401320374 -1063.56329673721 -0.000090768597 -1063.56331652168 -0.000019784477 -1063.56331968613 -0.000003164449 -1063.56334202083 -0.000022334692 -1063.56333969202 0.000002328802 -1063.56334260131 -0.000002909281 -1063.56334259334 0.000000007969 -1063.56334263947 -0.000000046129 -1063.56334264698 -0.000000007513 -1063.56334264732 -0.000000000344 -1063.56334264736 -0.000000000035 -1063.56334264733 0.000000000024 -1063.56334265 20 1.059272151967e+03 -4.792413893021e+03 1.521338696177e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182739574. IVT= 134164 IEndB= 134164 NGot= 939524096 MDV= 760491863 LenX= 760491863 LenY= 760453786 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= 18915 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523608 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182614120. 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 9.09D-15 1.11D-09 XBig12= 4.83D+02 1.32D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 9.09D-15 1.11D-09 XBig12= 1.91D+02 3.86D+00. 87 vectors produced by pass 2 Test12= 9.09D-15 1.11D-09 XBig12= 1.44D+00 1.18D-01. 87 vectors produced by pass 3 Test12= 9.09D-15 1.11D-09 XBig12= 1.05D-03 5.24D-03. 62 vectors produced by pass 4 Test12= 9.09D-15 1.11D-09 XBig12= 1.77D-07 4.02D-05. 12 vectors produced by pass 5 Test12= 9.09D-15 1.11D-09 XBig12= 1.08D-11 3.30D-07. 2 vectors produced by pass 6 Test12= 9.09D-15 1.11D-09 XBig12= 1.82D-15 9.13D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 424 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 165.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 226.225 -0.936 183.132 3.076 1.010 88.480 389.636 -2.350 408.360 8.877 6.213 149.231 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1551.300S 2017-10-13T21:54:13.000+02:00 -88.12305 -18.72303 -14.03863 -14.03374 -14.01877 -10.02379 -9.98354 -9.94637 -9.94483 -9.93276 -9.93042 -9.92583 -9.92450 -9.92388 -9.92035 -9.90393 -7.72305 -5.74634 -5.74111 -5.73282 -0.95703 -0.88949 -0.85977 -0.82921 -0.79144 -0.72298 -0.70334 -0.67750 -0.66618 -0.64293 -0.62015 -0.58102 -0.55709 -0.53457 -0.51487 -0.48923 -0.47164 -0.43816 -0.43265 -0.43177 -0.42226 -0.40291 -0.39388 -0.38797 -0.37559 -0.36936 -0.36699 -0.35489 -0.35386 -0.34737 -0.34091 -0.33335 -0.32369 -0.30694 -0.30529 -0.27114 -0.24423 -0.23606 -0.22274 -0.20640 -0.20013 -0.19250 -0.07768 -0.04483 -0.04112 -0.01611 0.02085 0.03024 0.04508 0.07323 0.08655 0.08965 0.09276 0.09543 0.10699 0.12073 0.12633 0.13500 0.13909 0.15081 0.15614 0.16567 0.16576 0.17029 0.18407 0.19038 0.20024 0.20124 0.20538 0.22962 0.23024 0.23927 0.24582 0.25252 0.25457 0.27293 0.27556 0.28294 0.28896 0.29766 0.30428 0.31216 0.32445 0.33416 0.34147 0.34483 0.35571 0.36227 0.36944 0.37827 0.38435 0.38976 0.39645 0.40567 0.40795 0.41158 0.42360 0.43910 0.45164 0.46571 0.47397 0.48913 0.50777 0.50999 0.52527 0.53460 0.55486 0.55859 0.58909 0.59672 0.60051 0.61594 0.63271 0.64648 0.65748 0.68281 0.70110 0.71255 0.73289 0.77355 0.78614 0.79569 0.82387 0.83881 0.85503 0.86973 0.87301 0.88829 0.90277 0.92178 0.94648 0.96583 0.99261 1.00326 1.02026 1.04110 1.05641 1.05965 1.07952 1.08653 1.09953 1.12165 1.13569 1.15108 1.17032 1.18568 1.23631 1.26818 1.29377 1.34509 1.39910 1.42200 1.49029 1.69154 5.08262 5.12270 5.17656 7.41664 22.28306 22.40587 22.50114 22.52177 22.55543 22.56315 22.60800 22.62111 22.68422 22.69206 22.78038 31.46269 31.48840 31.54223 41.56312 191.66963 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 S O 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 0.364701 -0.253793 -0.499232 -0.153087 -0.337190 0.395511 -0.393704 0.209424 -0.565668 0.471776 -0.257839 -0.355988 0.285474 -0.813961 -0.617134 -0.651644 0.227519 0.244960 0.235673 0.325923 0.232447 0.222661 0.235269 0.285872 0.226002 0.219701 0.224408 0.241454 0.250465 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 S O N N N C C C C C C C C C C C 0.364701 -0.253793 -0.173308 -0.153087 -0.337190 0.395511 -0.393704 0.209424 -0.338149 0.471776 -0.012879 -0.120315 0.285474 -0.123584 0.114442 0.064683 0.00000 -4.38860082e-01 2.57822655e+00 9.56326853e-01 2.26224603e+02 -9.35706585e-01 1.83132457e+02 3.07620327e+00 1.01048209e+00 8.84802563e+01 -8.3206 -2.8027 -0.0009 0.0004 0.0011 3.5901 16.8413 37.6946 50.2058 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.7000 37.6548 50.1346 64.7288 90.5908 115.0340 130.3272 143.3387 164.1074 192.7037 218.3115 239.8888 274.7037 304.9609 338.0748 365.5064 369.6410 416.7710 422.8408 457.9281 476.6333 509.6391 536.9476 586.4125 595.7941 626.4830 655.2542 694.1071 704.1268 742.6516 762.8159 817.2214 858.1228 881.5372 915.7172 961.8112 982.3127 1003.6674 1032.2162 1048.7727 1059.1974 1094.9373 1104.1350 1136.7614 1155.0353 1156.3687 1210.7451 1254.7998 1259.1530 1298.3949 1355.0899 1388.5704 1401.0351 1416.9979 1418.8322 1433.7257 1443.6863 1466.6109 1469.5125 1474.8031 1478.8040 1485.2143 1488.5411 1495.1009 1500.0973 1570.7619 1612.8578 1646.3568 2935.5563 2965.7138 2977.8297 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