Gaussian 09 GINC-KIMIK2026 CBGUSER 000247691 EM64L-G09RevD.01 25-Jan-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 242.25649999999985 0 1 AuxInfo=1/0/N:16,14,13,12,11,10,8,7,9,15,4,5,6,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,14.1/rA:27SSO1N2NNC3C3C3C3C3C3C3CC3CHHHHHHHHHHH/rB:;;;;s5;s1;s4s7;s1s4s5;s7;s8;s10;s11s12;s2;s2s3s6;s14;s10;s11;s12;s13;s5;s6;s14;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19828.inp" -scrdir="/scratch/" chk=000247691.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 000247691 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 32 32 16 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 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 2 2 2 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 4 4 5 5 5 6 6 7 7 8 10 10 11 11 12 12 13 14 14 14 16 16 16 7 9 14 15 15 8 9 6 9 21 15 22 8 10 11 12 17 13 18 13 19 20 16 23 24 25 26 27 1.7483 1.8035 1.8287 1.7922 1.2055 1.4214 1.3151 1.4121 1.4163 1.0411 1.4151 1.0349 1.4235 1.3896 1.4029 1.3971 1.0888 1.3939 1.0893 1.4068 1.0893 1.0906 1.5099 1.1074 1.1136 1.1003 1.0984 1.1 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 14 8 6 6 9 5 5 15 1 1 8 4 4 7 1 1 4 7 7 12 8 8 13 10 10 13 11 11 12 2 2 2 16 16 23 2 2 3 14 14 14 25 25 26 1 2 4 5 5 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 16 16 16 16 16 16 9 15 9 9 21 21 15 22 22 8 10 10 7 11 11 4 5 5 12 17 17 13 18 18 13 19 19 12 20 20 16 23 24 23 24 24 3 6 6 25 26 27 26 27 27 89.3813 101.4836 111.0622 117.2194 110.3327 113.6342 119.5769 111.7956 119.6605 109.7052 128.7744 121.5203 115.0807 124.8762 120.0426 114.7696 116.9753 127.7488 117.9114 121.2575 120.8311 118.134 120.0426 121.8234 121.0276 119.6292 119.3432 121.364 119.4715 119.1645 108.6698 107.3232 109.7594 112.249 111.6545 107.0781 124.103 111.0902 124.4087 112.1526 112.6986 110.8965 107.0505 106.7318 106.9664 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 7 7 15 15 15 14 14 9 9 8 8 9 9 21 21 6 6 21 21 5 5 22 22 1 1 10 10 1 1 8 8 4 4 7 7 7 7 17 17 8 8 18 18 10 10 19 19 2 2 2 23 23 23 24 24 24 1 1 1 1 2 2 2 2 2 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 14 7 7 9 9 14 14 14 15 15 8 8 9 9 6 6 6 6 9 9 9 9 15 15 15 15 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 8 10 4 5 16 23 24 3 6 7 11 1 5 15 22 15 22 1 4 1 4 2 3 2 3 4 11 4 11 12 17 12 17 13 18 13 18 13 19 13 19 12 20 12 20 11 20 11 20 25 26 27 25 26 27 25 26 27 -0.2398 179.8765 0.1032 172.5814 114.8298 -123.5663 -7.5313 2.4598 175.4842 -0.2679 179.9895 0.0701 -171.4454 -81.0994 66.0156 51.074 -161.811 173.6268 -15.0188 42.9645 -145.6811 172.4263 -14.5748 27.8879 -159.1132 0.3405 -179.9034 -179.7659 -0.0098 179.8859 -0.1416 0.0144 179.9869 179.7356 -0.2368 0.0049 -179.9676 -0.0147 179.9685 -179.9872 -0.0041 -0.0053 -179.9928 179.9667 -0.0208 0.0104 179.9979 -179.9728 0.0147 -62.302 58.5923 178.4783 179.1554 -59.9502 59.9357 58.9029 179.7972 -60.3168 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 141 162 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 27 27 27 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= 39707 LenC2= 6775 LenP2D= 21350. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 6.94D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00205 0.00256 0.00634 0.00700 0.00907 0.01430 0.01464 0.01559 0.01692 0.01827 0.01848 0.01946 0.02046 0.02079 0.02084 0.02119 0.02127 0.02177 0.02283 0.04941 0.05161 0.05642 0.05836 0.05901 0.11751 0.13673 0.14837 0.15056 0.15551 0.15975 0.16000 0.16002 0.16006 0.16015 0.16149 0.19626 0.21229 0.22028 0.22059 0.22375 0.22594 0.23897 0.24561 0.24828 0.24975 0.25075 0.25340 0.26292 0.26520 0.28439 0.31435 0.32139 0.32340 0.32886 0.33742 0.33818 0.34020 0.34761 0.34896 0.34914 0.35012 0.37614 0.41251 0.41334 0.41752 0.42186 0.42321 0.43059 0.43701 0.44256 0.45642 0.46104 0.48538 0.60827 0.88308 RFO step: Lambda=-8.14271503D-08. 1 2 3 0.00146377 0.00000113 0.00000000 0.00000181 0.00000166 0.00000166 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 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 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 3.44608 3.52509 3.58920 3.53049 2.36533 2.66652 2.48070 2.63923 2.62879 1.92884 2.63963 1.93325 2.71144 2.65624 2.67165 2.67502 2.06775 2.66559 2.06717 2.68157 2.06941 2.06969 2.89728 2.08344 2.08369 2.08457 2.08573 2.09228 1.49996 1.69785 1.94568 2.09124 2.02854 2.09465 2.10433 2.03434 2.10633 1.92703 2.22854 2.12761 2.01908 2.18282 2.08129 2.03294 2.05709 2.19129 2.05940 2.12098 2.10281 2.07921 2.07921 2.12476 2.10797 2.08237 2.09284 2.11090 2.08591 2.08637 1.96320 1.82017 1.84152 1.96962 1.94785 1.91316 2.17888 1.92975 2.17316 1.93218 1.94818 1.91478 1.89428 1.88446 1.88828 -0.00153 3.13666 0.00876 3.08847 1.50512 -2.63791 -0.62239 0.14679 -3.04949 0.01194 -3.13098 -0.01326 -3.08760 -1.52643 1.32385 1.22563 -2.20728 2.97953 -0.23016 0.24228 -2.96740 3.06843 -0.12763 0.23020 -2.96586 -0.00525 3.13758 3.13951 -0.00084 -3.13786 0.00216 -0.00002 3.13999 -3.13917 0.00378 0.00105 -3.13918 0.00065 3.14107 -3.13938 0.00104 -0.00044 -3.14128 3.13976 -0.00109 -0.00043 3.14041 -3.14084 0.00000 -1.09103 1.02121 3.11410 3.13856 -1.03238 1.06051 0.97494 3.08718 -1.10311 0.00005 -0.00003 0.00008 0.00000 -0.00011 0.00002 0.00003 0.00002 -0.00001 -0.00001 -0.00002 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00005 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00003 -0.00001 0.00003 0.00001 0.00001 -0.00003 -0.00002 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00004 0.00002 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00002 -0.00004 -0.00011 0.00007 -0.00010 -0.00006 0.00001 0.00002 0.00007 -0.00003 0.00002 -0.00015 0.00000 -0.00005 -0.00005 0.00000 -0.00001 -0.00002 -0.00002 -0.00001 -0.00003 -0.00001 -0.00001 -0.00008 -0.00004 0.00005 -0.00003 0.00000 0.00000 0.00005 0.00023 0.00001 -0.00002 -0.00016 -0.00008 0.00005 -0.00015 0.00010 -0.00003 -0.00002 0.00005 0.00001 0.00001 -0.00002 -0.00004 0.00000 0.00004 -0.00002 0.00002 0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00003 -0.00001 -0.00002 -0.00012 0.00010 -0.00002 -0.00002 0.00005 0.00003 -0.00002 0.00007 -0.00007 -0.00003 0.00007 0.00007 -0.00007 0.00001 -0.00005 -0.00012 -0.00009 0.00013 0.00011 0.00042 0.00038 0.00045 0.00129 0.00096 -0.00001 0.00012 -0.00009 -0.00007 -0.00064 -0.00056 -0.00128 -0.00120 0.00002 -0.00001 0.00070 0.00067 0.00026 -0.00007 0.00020 -0.00012 0.00011 -0.00001 0.00008 -0.00004 -0.00001 -0.00001 0.00003 0.00003 -0.00011 -0.00008 0.00003 0.00005 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00003 -0.00002 -0.00001 0.00000 0.00006 0.00000 0.00003 0.00003 -0.00002 0.00000 -0.00002 -0.00008 -0.00005 0.00023 -0.00001 0.00034 0.00011 -0.00006 -0.00002 0.00002 -0.00004 -0.00008 -0.00005 0.00000 0.00000 -0.00003 -0.00002 0.00004 0.00005 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00009 0.00000 -0.00006 0.00004 0.00001 0.00002 0.00001 -0.00020 0.00003 0.00006 0.00013 0.00018 -0.00003 0.00007 0.00001 -0.00008 -0.00005 0.00013 0.00005 0.00005 -0.00010 -0.00002 -0.00004 0.00004 -0.00005 0.00004 0.00001 0.00002 0.00001 -0.00003 -0.00003 0.00003 0.00000 0.00004 -0.00002 -0.00001 -0.00015 -0.00003 -0.00027 0.00024 -0.00005 0.00024 0.00003 -0.00008 0.00006 0.00007 -0.00002 0.00011 -0.00008 -0.00005 -0.00004 0.00036 0.00016 -0.00023 -0.00059 -0.00194 -0.00176 -0.00162 0.00085 0.00094 0.00028 -0.00014 0.00002 0.00042 -0.00005 0.00016 0.00100 0.00120 0.00059 0.00019 -0.00048 -0.00089 -0.00044 -0.00035 -0.00066 -0.00057 -0.00045 -0.00006 -0.00026 0.00013 0.00022 0.00007 0.00000 -0.00015 0.00028 0.00024 -0.00015 -0.00019 -0.00010 -0.00008 0.00005 0.00007 0.00005 0.00003 0.00009 0.00007 0.00008 0.00010 0.00006 0.00008 0.00014 0.00008 0.00009 0.00013 0.00006 0.00007 -0.00034 -0.00040 -0.00039 0.00019 -0.00012 0.00041 0.00000 -0.00013 -0.00001 0.00005 0.00004 -0.00012 -0.00002 -0.00015 0.00000 -0.00008 -0.00007 0.00004 0.00003 -0.00003 0.00000 -0.00001 -0.00004 -0.00001 0.00000 -0.00017 -0.00004 0.00000 0.00001 0.00001 0.00002 0.00007 0.00004 0.00004 0.00005 -0.00002 0.00012 0.00002 -0.00007 0.00012 -0.00011 -0.00007 0.00017 0.00006 0.00006 -0.00012 -0.00006 -0.00005 0.00008 -0.00007 0.00006 0.00001 0.00000 0.00003 -0.00003 -0.00004 0.00004 0.00000 0.00006 -0.00003 -0.00003 -0.00028 0.00007 -0.00030 0.00021 0.00000 0.00027 0.00001 -0.00001 -0.00001 0.00004 0.00005 0.00018 -0.00015 -0.00004 -0.00010 0.00023 0.00007 -0.00010 -0.00048 -0.00153 -0.00138 -0.00117 0.00214 0.00190 0.00027 -0.00002 -0.00007 0.00035 -0.00069 -0.00040 -0.00028 0.00001 0.00060 0.00018 0.00021 -0.00021 -0.00018 -0.00042 -0.00045 -0.00069 -0.00034 -0.00007 -0.00019 0.00008 0.00021 0.00006 0.00003 -0.00013 0.00017 0.00016 -0.00013 -0.00014 -0.00009 -0.00010 0.00006 0.00005 0.00006 0.00003 0.00007 0.00005 0.00005 0.00008 0.00005 0.00008 0.00021 0.00008 0.00011 0.00016 0.00004 0.00007 -0.00036 -0.00048 -0.00045 3.44627 3.52498 3.58960 3.53049 2.36520 2.66651 2.48074 2.63927 2.62867 1.92881 2.63948 1.93325 2.71137 2.65618 2.67169 2.67505 2.06772 2.66559 2.06715 2.68153 2.06940 2.06969 2.89711 2.08341 2.08369 2.08458 2.08574 2.09230 1.50002 1.69789 1.94572 2.09129 2.02851 2.09477 2.10435 2.03428 2.10646 1.92692 2.22847 2.12778 2.01914 2.18288 2.08117 2.03289 2.05704 2.19137 2.05932 2.12104 2.10282 2.07920 2.07925 2.12473 2.10793 2.08241 2.09284 2.11096 2.08588 2.08634 1.96292 1.82024 1.84123 1.96983 1.94785 1.91343 2.17889 1.92974 2.17315 1.93222 1.94823 1.91496 1.89414 1.88442 1.88819 -0.00129 3.13673 0.00866 3.08798 1.50359 -2.63929 -0.62356 0.14893 -3.04759 0.01221 -3.13100 -0.01333 -3.08725 -1.52711 1.32345 1.22535 -2.20727 2.98013 -0.22998 0.24250 -2.96761 3.06825 -0.12805 0.22975 -2.96654 -0.00560 3.13751 3.13932 -0.00075 -3.13765 0.00222 0.00000 3.13987 -3.13900 0.00394 0.00092 -3.13932 0.00056 3.14098 -3.13932 0.00109 -0.00038 -3.14125 3.13983 -0.00104 -0.00038 3.14049 -3.14079 0.00008 -1.09083 1.02129 3.11421 3.13873 -1.03234 1.06058 0.97458 3.08670 -1.10356 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000110 0.000017 0.007473 0.001464 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.449545e-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 1 1 2 2 3 4 4 5 5 5 6 6 7 7 8 10 10 11 11 12 12 13 14 14 14 16 16 16 7 9 14 15 15 8 9 6 9 21 15 22 8 10 11 12 17 13 18 13 19 20 16 23 24 25 26 27 1.8236 1.8654 1.8993 1.8683 1.2517 1.4111 1.3127 1.3966 1.3911 1.0207 1.3968 1.023 1.4348 1.4056 1.4138 1.4156 1.0942 1.4106 1.0939 1.419 1.0951 1.0952 1.5332 1.1025 1.1026 1.1031 1.1037 1.1072 -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 = -0.0001|-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 7 14 8 6 6 9 5 5 15 1 1 8 4 4 7 1 1 4 7 7 12 8 8 13 10 10 13 11 11 12 2 2 2 16 16 23 2 2 3 14 14 14 25 25 26 1 2 4 5 5 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 16 16 16 16 16 16 9 15 9 9 21 21 15 22 22 8 10 10 7 11 11 4 5 5 12 17 17 13 18 18 13 19 19 12 20 20 16 23 24 23 24 24 3 6 6 25 26 27 26 27 27 85.9411 97.2798 111.4794 119.8195 116.2267 120.0146 120.5694 116.5593 120.684 110.4108 127.6859 121.9029 115.6847 125.0662 119.249 116.4791 117.8627 125.5515 117.9947 121.5233 120.482 119.1297 119.1302 121.74 120.778 119.311 119.9109 120.9455 119.5141 119.5403 112.483 104.2881 105.5115 112.851 111.6034 109.6161 124.8405 110.5664 124.5132 110.7058 111.6224 109.7091 108.5345 107.9715 108.1905 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 7 7 15 15 15 14 14 9 9 8 8 9 9 21 21 6 6 21 21 5 5 22 22 1 1 10 10 1 1 8 8 4 4 7 7 7 7 17 17 8 8 18 18 10 10 19 19 2 2 2 23 23 23 24 24 1 1 1 1 2 2 2 2 2 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 7 7 9 9 14 14 14 15 15 8 8 9 9 6 6 6 6 9 9 9 9 15 15 15 15 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 8 10 4 5 16 23 24 3 6 7 11 1 5 15 22 15 22 1 4 1 4 2 3 2 3 4 11 4 11 12 17 12 17 13 18 13 18 13 19 13 19 12 20 12 20 11 20 11 20 25 26 27 25 26 27 25 26 -0.0876 179.7175 0.5018 176.956 86.2368 -151.141 -35.66 8.4103 -174.7228 0.6839 -179.3921 -0.7598 -176.9064 -87.4578 75.8507 70.2236 -126.4679 170.7144 -13.1871 13.8818 -170.0196 175.8082 -7.3125 13.1897 -169.931 -0.3009 179.7704 179.8808 -0.0479 -179.7861 0.1236 -0.0013 179.9084 -179.8614 0.2166 0.0602 -179.8618 0.0375 179.9702 -179.8731 0.0596 -0.0252 -179.9821 179.8947 -0.0622 -0.0248 179.9321 -179.9572 -0.0002 -62.5116 58.5108 178.4248 179.8265 -59.1511 60.7629 55.8599 176.8824 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 242.25649999999985 AuxInfo=1/0/N:16,14,13,12,11,10,8,7,9,15,4,5,6,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,14.1/rA:27SSO1N2NNC3C3C3C3C3C3C3CC3CHHHHHHHHHHH/rB:;;;;s5;s1;s4s7;s1s4s5;s7;s8;s10;s11s12;s2;s2s3s6;s14;s10;s11;s12;s13;s5;s6;s14;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.418936 0.000000 4.719969 2.662362 0.000000 2.639968 4.652977 3.881250 0.000000 2.752392 3.997078 2.817029 2.452669 0.000000 4.058023 2.653251 2.320283 2.890811 1.412084 0.000000 1.748254 6.926400 5.544576 2.400431 3.862084 4.883699 0.000000 2.600191 6.003908 5.067026 1.421388 3.633587 4.287698 1.423501 0.000000 1.803512 4.697781 3.428414 1.315066 1.416254 2.414381 2.498190 2.256827 0.000000 2.833754 8.262308 6.834440 3.699551 5.229828 6.273090 1.389593 2.454712 3.884362 0.000000 3.943904 6.682103 6.067941 2.503782 4.913127 5.352327 2.448285 1.402904 3.595129 2.852491 0.000000 4.073964 8.745392 7.583825 4.204091 6.163118 7.019905 2.387571 2.787879 4.759433 1.397118 2.442025 0.000000 4.503449 8.048996 7.251971 3.740481 6.029828 6.629889 2.772848 2.399019 4.642630 2.440785 1.393903 1.406847 0.000000 7.420575 1.828669 2.941925 5.819173 5.246663 4.095961 7.914149 7.048230 5.851147 9.183497 7.660479 9.640524 8.957487 0.000000 4.789808 1.792233 1.205522 3.497374 2.443157 1.415076 5.518496 4.847152 3.198371 6.874583 5.794626 7.549368 7.085144 2.803767 0.000000 8.033692 2.718777 3.935542 6.127657 6.132893 5.017879 8.219393 7.201410 6.453224 9.391748 7.549507 9.640816 8.803925 1.509943 3.789964 0.000000 3.079874 9.035835 7.405803 4.565193 5.738488 6.913514 2.164824 3.446852 4.499898 1.088766 3.941243 2.167150 3.430082 9.924669 7.539481 10.221282 0.000000 4.759859 6.307853 6.099747 2.770000 5.205337 5.360211 3.436829 2.164420 4.039044 3.941706 1.089258 3.437432 2.175012 7.282366 5.702502 7.017572 5.030468 0.000000 4.978729 9.822056 8.616196 5.293317 7.209926 8.100819 3.379033 3.876983 5.814044 2.154833 3.418608 1.089300 2.160496 10.678385 8.621885 10.635614 2.493682 4.326519 0.000000 5.593179 8.715624 8.101041 4.644101 7.011491 7.503676 3.863260 3.391168 5.647948 3.418817 2.151367 2.159672 1.090647 9.578604 7.901743 9.275224 4.318167 2.504975 2.472141 0.000000 2.877671 4.359058 2.642827 3.254507 1.041077 2.024710 4.279955 4.299931 2.066834 5.583352 5.636618 6.644565 6.663351 5.353029 2.658965 6.375015 5.941871 6.014093 7.650806 7.681893 0.000000 4.453407 2.749998 3.205217 2.869211 2.037231 1.034936 5.033233 4.254179 2.738524 6.395837 5.161079 7.007698 6.482885 4.443179 2.126732 5.197176 7.121008 5.036684 8.090907 7.283953 2.883786 0.000000 8.280528 2.403397 3.708221 6.774038 5.947925 4.744370 8.888460 8.052676 6.714974 10.185523 8.702984 10.686838 10.016968 1.107393 3.547098 2.184599 10.900326 8.316931 11.734051 10.647398 5.985712 5.071858 0.000000 6.984378 2.441555 2.335703 5.704231 4.997218 4.066875 7.583868 6.874372 5.581864 8.824828 7.591508 9.373596 8.822019 1.113644 2.664042 2.182003 9.485566 7.351523 10.390139 9.505961 4.917398 4.644317 1.786300 0.000000 7.403966 2.949549 3.753561 5.416034 5.790298 4.817826 7.416419 6.365580 5.879962 8.522188 6.617607 8.691128 7.828012 2.177963 3.656965 1.100298 9.379652 6.080631 9.660636 8.264755 6.099286 4.982479 3.110106 2.544827 0.000000 8.628365 2.923153 4.729928 6.521108 6.625251 5.401309 8.732432 7.607929 6.956532 9.909148 7.849603 10.075616 9.134319 2.183233 4.342306 1.098431 10.793919 7.198608 11.074583 9.534666 6.987957 5.381844 2.564040 3.113490 1.768040 0.000000 8.812625 3.715549 4.589151 7.029945 7.016973 5.967443 9.002404 8.037012 7.321820 10.127342 8.358172 10.364599 9.552516 2.162116 4.659585 1.099989 10.927264 7.844365 11.325695 9.994474 7.156559 6.231325 2.537909 2.534752 1.765648 1.766832 0.000000 0.8912456 0.1911055 0.1687421 -14.01037 -10.03134 -10.00581 -9.94847 -9.94389 -9.93147 -9.91932 -9.91162 -9.91115 -9.90947 -9.89260 -7.72827 -7.69948 -5.75026 -5.74552 -5.73867 -5.72244 -5.71660 -5.70923 -1.01437 -0.95442 -0.89788 -0.79834 -0.78338 -0.75413 -0.74435 -0.68627 -0.67627 -0.65876 -0.59083 -0.58317 -0.55028 -0.54940 -0.54185 -0.49376 -0.47887 -0.45241 -0.44475 -0.43609 -0.41412 -0.40471 -0.40053 -0.39882 -0.39644 -0.38367 -0.36023 -0.35889 -0.35328 -0.33490 -0.33079 -0.31453 -0.30903 -0.29856 -0.28363 -0.27857 -0.25066 -0.23899 -0.23879 -0.21820 -0.21648 -0.20062 -0.06065 -0.03990 -0.03276 -0.01417 -0.00615 -0.00017 0.01750 0.04478 0.06599 0.07460 0.10163 0.10440 0.11304 0.12231 0.13040 0.13499 0.14529 0.14996 0.16000 0.16657 0.16977 0.18239 0.19253 0.19573 0.21404 0.22401 0.23298 0.23866 0.24454 0.25841 0.26441 0.27296 0.27798 0.28648 0.29281 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -88.12430 -88.09529 -18.76976 -14.08106 -14.07240 -14.01037 -10.03134 -10.00581 -9.94847 -9.94389 -9.93147 -9.91932 -9.91162 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7.274188 3.764679 6.031001 6.623034 2.801566 2.435162 4.674702 2.464390 1.410570 1.419028 0.000000 7.474388 1.899320 2.958134 5.855535 5.247115 4.113983 7.910065 7.031416 5.894953 9.169765 7.627205 9.613822 8.920026 0.000000 4.863764 1.868253 1.251677 3.565325 2.426113 1.396834 5.570532 4.886151 3.256910 6.934646 5.837434 7.614734 7.142471 2.827908 0.000000 7.596905 2.860975 3.529085 5.754419 5.757523 4.756400 7.703626 6.725451 6.065242 8.839249 7.081006 9.091813 8.293434 1.533173 3.536638 0.000000 3.134380 9.194968 7.428645 4.595794 5.792883 6.953322 2.186635 3.480199 4.543631 1.094206 3.962926 2.184609 3.456487 9.919220 7.606265 9.654443 0.000000 4.848750 6.426070 6.112756 2.764172 5.147750 5.301977 3.446916 2.168193 4.034386 3.962536 1.093897 3.462114 2.193121 7.238791 5.732836 6.604407 5.056736 0.000000 5.069952 9.984087 8.636786 5.330040 7.244736 8.122787 3.412070 3.923566 5.860451 2.172734 3.449608 1.095085 2.182343 10.646125 8.689226 10.069685 2.506740 4.364340 0.000000 5.704919 8.853397 8.116840 4.667328 7.006606 7.487774 3.896721 3.427601 5.679285 3.450400 2.170574 2.178459 1.095230 9.522873 7.952384 8.771025 4.353190 2.525688 2.505086 0.000000 2.891886 4.539972 2.963522 3.298942 1.020697 2.062116 4.333440 4.342439 2.097018 5.655630 5.695119 6.734403 6.748161 5.605835 2.843148 6.260162 6.019952 6.061831 7.744612 7.768329 0.000000 4.634626 2.732881 3.245224 3.030504 2.067567 1.023031 5.216634 4.420678 2.869686 6.600543 5.338201 7.225706 6.687472 4.440060 2.110969 5.057231 7.330590 5.187026 8.316495 7.482128 2.825821 0.000000 8.492888 2.420030 3.938382 6.845670 6.137421 4.922795 8.963109 8.055383 6.880405 10.238264 8.621683 10.669107 9.934871 1.102511 3.720641 2.208843 10.994832 8.172318 11.706492 10.506480 6.458618 5.132804 0.000000 7.157588 2.437907 2.419173 5.920336 5.027654 4.073444 7.780208 7.077838 5.748044 9.034970 7.818897 9.607662 9.062238 1.102643 2.696868 2.193465 9.688995 7.576935 10.627690 9.747788 5.204149 4.620632 1.802110 0.000000 6.698301 3.081049 3.032292 4.909963 5.139815 4.331482 6.717442 5.779125 5.260213 7.808651 6.140126 8.058660 7.307550 2.182526 3.187538 1.103108 8.616282 5.744860 9.022743 7.814403 5.677715 4.733223 3.118084 2.520595 0.000000 8.078225 3.059437 4.333298 5.949156 6.207208 5.118238 8.014927 6.893200 6.445122 9.128829 7.077745 9.246918 8.308537 2.194522 4.076349 1.103722 10.020403 6.448817 10.219317 8.682448 6.831049 5.210571 2.573609 3.115687 1.791394 0.000000 8.367684 3.841287 4.204397 6.678330 6.662154 5.732602 8.476938 7.565697 6.951564 9.549815 7.887092 9.786653 9.022307 2.172886 4.440780 1.107187 10.327374 7.435963 10.721112 9.465669 7.081943 6.108044 2.556377 2.553781 1.787845 1.790822 0.000000 0.8460161 0.1924529 0.1707037 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= 187 187 187 187 187 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 39707 LenC2= 6806 LenP2D= 21371. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 7.57D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 186 186 186 186 186 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1421.88122393403 -1421.54987050506 0.331353428973 -1422.16244988328 -0.612579378225 -1422.21919054791 -0.056740664622 -1422.26477299836 -0.045582450450 -1422.26945443860 -0.004681440249 -1422.26992886084 -0.000474422239 -1422.26996009988 -0.000031239034 -1422.26996660281 -0.000006502929 -1422.27021201691 -0.000245414107 -1422.27020992236 0.000002094555 -1422.27021250381 -0.000002581455 -1422.27021248064 0.000000023178 -1422.27021252334 -0.000000042699 -1422.27021252540 -0.000000002064 -1422.27021252546 -0.000000000065 -1422.27021252546 0.000000000002 -1422.27021252548 -0.000000000019 -1422.27021253 18 1.417929196652e+03 -5.835357029549e+03 1.753166825870e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153343. IVT= 138592 IEndB= 138592 NGot= 939524096 MDV= 745310954 LenX= 745310954 LenY= 745271309 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.31804292e-02 2.35526635e-01 5.11584757e-02 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 16 16 8 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.002753946 -0.044200924 0.006951894 -0.004378852 0.007263563 -0.032708124 0.007147737 -0.027591654 0.072019611 -0.001833285 0.004514451 -0.004287962 -0.000764426 -0.003783343 0.020482864 0.004150262 0.013519738 -0.009634230 -0.002655061 0.014703080 -0.002653562 -0.016743618 0.000676901 -0.005684868 -0.003874890 0.005880845 -0.004698924 0.007771765 -0.008173527 0.004692345 -0.006507118 0.002591494 -0.002722686 0.009270897 0.004470156 0.002666522 0.006061230 0.011084654 0.000613445 -0.012886487 -0.008862799 0.016385547 0.009081234 0.008513011 -0.059422329 -0.002328611 0.015247090 0.009413195 0.002638819 -0.002443281 0.001389018 -0.002185476 0.001509071 -0.000965609 0.003783133 0.000250695 0.001230588 0.001157441 0.003013923 -0.000023834 0.003253623 0.004313837 -0.010701101 -0.005879895 -0.005949121 0.005643734 0.002691681 0.001507280 -0.000519722 0.002359612 0.002367991 -0.006950410 0.003140399 -0.001377469 0.000001838 -0.001461817 0.001053313 -0.004073664 -0.003762244 -0.000098975 0.003556423 0.072019611 0.014037748 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1422.28772831897 -1422.28775713101 -0.000028812042 -1422.28775670795 0.000000423058 -1422.28780970083 -0.000052992874 -1422.28780966573 0.000000035100 -1422.28780975529 -0.000000089562 -1422.28780998496 -0.000000229667 -1422.28781000967 -0.000000024716 -1422.28781001003 -0.000000000359 -1422.28781001012 -0.000000000089 -1422.28781001015 -0.000000000027 -1422.28781001014 0.000000000002 -1422.28781001 12 1.417175797892e+03 -5.812304048147e+03 1.742235508865e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153343. IVT= 138592 IEndB= 138592 NGot= 939524096 MDV= 745310954 LenX= 745310954 LenY= 745271309 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.124007 -88.096619 -18.768140 -14.084098 -14.081367 -14.008008 -10.035308 -10.011748 -9.949662 -9.947438 -9.934035 -9.920613 -9.912799 -9.911675 -9.911304 -9.892084 -7.725201 -7.698019 -5.747368 -5.743483 -5.735455 -5.721003 -5.716089 -5.707844 -0.993533 -0.948800 -0.891828 -0.800474 -0.776098 -0.736502 -0.729362 -0.681232 -0.669108 -0.650855 -0.594535 -0.585855 -0.549685 -0.546314 -0.541070 -0.516496 -0.477579 -0.440747 -0.439798 -0.430108 -0.405859 -0.396407 -0.395076 -0.391831 -0.389423 -0.373646 -0.360056 -0.359090 -0.345138 -0.330985 -0.329027 -0.313711 -0.307704 -0.295017 -0.275263 -0.271246 -0.252575 -0.238792 -0.235969 -0.216701 -0.214124 -0.198979 -0.058212 -0.045695 -0.041666 -0.030268 -0.014461 -0.007227 0.004819 0.031545 0.062262 0.064317 0.101432 0.102600 0.112261 0.118772 0.127949 0.132483 0.140334 0.148569 0.159972 0.164914 0.173268 0.180447 0.193480 0.204485 0.208531 0.217879 0.233443 0.246053 0.255891 0.261725 0.267037 0.269401 0.281027 0.283827 0.293989 0.304416 0.307585 0.320933 0.330569 0.338014 0.339993 0.350363 0.354179 0.361550 0.372885 0.378254 0.391736 0.397059 0.402614 0.410432 0.418308 0.419301 0.431901 0.440642 0.455756 0.459366 0.477766 0.496108 0.496690 0.503998 0.514514 0.539747 0.551716 0.561240 0.567282 0.592518 0.602224 0.608609 0.611468 0.619729 0.622206 0.629711 0.671605 0.697351 0.708689 0.712217 0.724691 0.751438 0.768795 0.790664 0.823610 0.830597 0.848924 0.886606 0.894623 0.912100 0.925089 0.933584 0.939871 0.959888 0.983064 0.998877 1.025112 1.066821 1.076814 1.085059 1.095569 1.119087 1.127163 1.138121 1.193618 1.247034 1.270251 1.323074 1.381740 1.446110 1.485765 1.654630 5.085472 5.110584 5.124405 5.132119 5.201067 5.205323 7.394089 7.473275 22.281986 22.360647 22.441341 22.503164 22.531979 22.566368 22.621448 22.638211 22.659708 22.767091 31.406500 31.454869 31.542952 41.516935 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10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 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 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 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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 0.74107 1.22729 0.97858 1.00643 1.09050 0.85256 1.79276 1.79655 1.80559 0.21141 0.21075 0.20970 0.62979 0.68033 0.79097 0.43009 0.51528 0.80845 0.74106 1.22732 0.97803 1.00800 1.08003 0.85137 1.79497 1.80407 1.79603 0.21136 0.21028 0.21152 0.65512 0.76777 0.66503 0.51348 0.78296 0.57288 1.13254 0.85915 0.97850 0.84793 1.22433 1.10413 1.04461 0.40970 0.38101 0.21446 1.15968 0.83040 0.88006 0.72570 1.00860 0.97378 0.96638 0.16909 0.01080 0.29792 1.15908 0.83128 0.81901 0.71415 0.91183 0.98592 1.20841 0.12551 0.16030 0.37601 1.15915 0.83123 0.82622 0.69254 0.94010 1.15228 1.00102 0.18182 0.35267 0.18767 1.17441 0.81388 0.74304 0.66803 0.92364 0.80511 0.85622 0.06725 0.01820 0.23574 1.17439 0.81399 0.76977 0.32875 0.82725 0.93300 0.82459 0.05799 -0.25332 0.16266 1.17451 0.81409 0.77559 0.44911 0.83929 0.86862 0.81610 0.08747 0.11565 0.23486 1.17437 0.81413 0.75135 0.54107 0.88743 0.92448 0.80775 0.07761 0.08546 0.21200 1.17437 0.81410 0.75316 0.54031 0.90537 0.90985 0.80229 0.09302 0.12243 0.22009 1.17441 0.81419 0.75492 0.52562 0.91105 0.89499 0.79746 0.16437 -0.01102 0.21646 1.17441 0.81418 0.75574 0.51766 0.88664 0.92993 0.78819 0.02211 0.13085 0.19197 1.17438 0.81423 0.72504 0.76736 0.88409 0.92354 0.81608 0.19187 0.15622 0.14457 1.17462 0.81424 0.79466 0.36656 0.84109 0.77722 0.84906 0.13664 0.18980 0.05810 1.17425 0.81442 0.72745 0.66032 0.92754 0.86882 0.91014 0.22387 0.12206 0.18645 0.51402 0.24193 0.51231 0.23238 0.51517 0.25487 0.51539 0.25438 0.48872 0.17558 0.48565 0.16763 0.51010 0.23648 0.50421 0.20361 0.50790 0.23903 0.50897 0.26597 0.50803 0.27394 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 S S O N N N C C C C C C C C C C H H H H H H H H H H H 0.221897 0.128715 -0.196379 -0.022402 -0.291516 -0.324702 -0.305538 0.360933 -0.175296 -0.275652 -0.334998 -0.242442 -0.211689 -0.597376 -0.001975 -0.615313 0.244045 0.255311 0.229969 0.230233 0.335697 0.346717 0.253420 0.292176 0.253076 0.225062 0.218025 0.00000 4.10420144e-02 -4.03353879e-02 -2.55641553e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1043 -0.1025 -0.6498 0.6660 -93.6739 -98.9469 -110.7852 -1.2719 3.7024 2.8362 7.4615 2.1884 -9.6499 -1.2719 3.7024 2.8362 114.2464 59.2158 24.9313 50.3609 60.4013 53.2665 42.5403 19.9341 6.6766 -12.1479 -6046.6518 -1231.2822 -500.2639 -185.9859 -249.5113 -6.3469 -80.2159 -257.4848 -64.0342 -1303.2023 -1252.3301 -328.0403 -9.3507 -78.4137 -43.1299 0 -1422.28781 3.018E-9 3.263E-5 5.5474096,1.6270435,-7.1744532,-0.945623,2.7526236,2.1086378 C01 [X(C10H11N3O1S2)] 0.041042 -0.0403354 -0.2556416 @ -0.000045877 -0.000011568 -0.000025000 0.000047247 -0.000019508 -0.000052366 -0.000004195 0.000001027 -0.000115435 0.000016406 0.000013370 -0.000010071 0.000034398 -0.000006755 0.000026152 -0.000034553 0.000018822 -0.000001187 0.000058155 0.000094742 -0.000007439 -0.000024748 -0.000032518 0.000016047 -0.000024746 -0.000043474 0.000004003 -0.000011738 -0.000044256 -0.000006547 0.000009884 0.000008916 0.000003984 0.000005013 0.000019028 -0.000000352 0.000004262 -0.000017884 0.000010682 -0.000087058 0.000066244 0.000100165 0.000023838 -0.000009604 0.000093994 -0.000014022 -0.000076568 -0.000029340 -0.000001862 0.000001455 -0.000002581 0.000005152 0.000000858 0.000006439 -0.000001241 -0.000001258 0.000002971 0.000002452 -0.000000277 0.000005626 -0.000007390 0.000011633 -0.000016507 -0.000000193 -0.000006978 -0.000003099 0.000008047 0.000008696 -0.000003629 0.000027668 0.000002480 -0.000014707 0.000005516 0.000001936 0.000003483 0.000005512 0.000010762 0.000005172 0.000004075 0.000010679 0.000009540 242.25649999999985 AuxInfo=1/0/N:16,14,13,12,11,10,8,7,9,15,4,5,6,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,14.1/rA:27SSO1N2NNC3C3C3C3C3C3C3CC3CHHHHHHHHHHH/rB:;;;;s5;s1;s4s7;s1s4s5;s7;s8;s10;s11s12;s2;s2s3s6;s14;s10;s11;s12;s13;s5;s6;s14;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000247691 EM64L-G09RevD.01 25-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C10H11N3OS2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 242.25649999999985 0 1 AuxInfo=1/0/N:16,14,13,12,11,10,8,7,9,15,4,5,6,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,14.1/rA:27SSO1N2NNC3C3C3C3C3C3C3CC3CHHHHHHHHHHH/rB:;;;;s5;s1;s4s7;s1s4s5;s7;s8;s10;s11s12;s2;s2s3s6;s14;s10;s11;s12;s13;s5;s6;s14;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20512.inp" -scrdir="/scratch/" chk=000247691-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 000247691 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 32 32 16 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 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 2 2 2 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000266 0.000063 0.122303 0.033037 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.764086e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1230.6049581511 198 452 198 66 66 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 27 27 27 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 0 242.25649999999985 AuxInfo=1/0/N:16,14,13,12,11,10,8,7,9,15,4,5,6,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,14.1/rA:27SSO1N2NNC3C3C3C3C3C3C3CC3CHHHHHHHHHHH/rB:;;;;s5;s1;s4s7;s1s4s5;s7;s8;s10;s11s12;s2;s2s3s6;s14;s10;s11;s12;s13;s5;s6;s14;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.583050 0.000000 4.763866 2.780099 0.000000 2.717837 4.804503 3.945962 0.000000 2.800068 4.042003 2.825092 2.404569 0.000000 4.108315 2.697222 2.345015 2.864417 1.396621 0.000000 1.823588 7.069738 5.565535 2.409330 3.870956 4.889115 0.000000 2.685007 6.134383 5.084758 1.411060 3.596286 4.254555 1.434835 0.000000 1.865400 4.829622 3.489767 1.312729 1.391095 2.412035 2.514684 2.251862 0.000000 2.904356 8.415878 6.853789 3.722346 5.260212 6.293455 1.405623 2.483194 3.917411 0.000000 4.035514 6.816629 6.085112 2.506415 4.879265 5.318049 2.457606 1.413777 3.601345 2.868743 0.000000 4.170863 8.903860 7.607325 4.235140 6.189951 7.035760 2.418162 2.828535 4.801210 1.415558 2.462098 0.000000 4.610787 8.196847 7.274188 3.764679 6.031000 6.623034 2.801565 2.435162 4.674702 2.464390 1.410570 1.419028 0.000000 7.474388 1.899320 2.958134 5.855535 5.247115 4.113983 7.910064 7.031416 5.894953 9.169766 7.627205 9.613823 8.920026 0.000000 4.863764 1.868253 1.251678 3.565325 2.426113 1.396833 5.570531 4.886151 3.256910 6.934646 5.837434 7.614734 7.142471 2.827908 0.000000 7.596905 2.860975 3.529084 5.754418 5.757522 4.756400 7.703625 6.725451 6.065241 8.839249 7.081005 9.091813 8.293434 1.533173 3.536638 0.000000 3.134380 9.194968 7.428645 4.595794 5.792882 6.953322 2.186636 3.480199 4.543631 1.094206 3.962926 2.184608 3.456486 9.919220 7.606265 9.654442 0.000000 4.848750 6.426071 6.112756 2.764173 5.147750 5.301977 3.446916 2.168193 4.034387 3.962536 1.093897 3.462114 2.193121 7.238792 5.732837 6.604407 5.056736 0.000000 5.069952 9.984087 8.636787 5.330040 7.244736 8.122787 3.412070 3.923566 5.860451 2.172734 3.449608 1.095085 2.182343 10.646125 8.689227 10.069685 2.506740 4.364340 0.000000 5.704919 8.853397 8.116841 4.667328 7.006606 7.487774 3.896721 3.427601 5.679285 3.450401 2.170574 2.178460 1.095231 9.522873 7.952384 8.771024 4.353190 2.525688 2.505086 0.000000 2.891887 4.539972 2.963522 3.298942 1.020698 2.062116 4.333440 4.342439 2.097018 5.655631 5.695119 6.734404 6.748162 5.605835 2.843148 6.260161 6.019952 6.061832 7.744613 7.768330 0.000000 4.634626 2.732881 3.245225 3.030505 2.067568 1.023032 5.216635 4.420679 2.869687 6.600544 5.338201 7.225707 6.687473 4.440060 2.110969 5.057231 7.330591 5.187027 8.316496 7.482129 2.825821 0.000000 8.492887 2.420030 3.938382 6.845670 6.137421 4.922795 8.963108 8.055383 6.880404 10.238263 8.621682 10.669107 9.934870 1.102510 3.720641 2.208843 10.994832 8.172318 11.706492 10.506480 6.458618 5.132803 0.000000 7.157588 2.437906 2.419173 5.920336 5.027654 4.073443 7.780208 7.077839 5.748043 9.034971 7.818897 9.607662 9.062238 1.102643 2.696868 2.193465 9.688995 7.576936 10.627690 9.747788 5.204148 4.620632 1.802109 0.000000 6.698301 3.081049 3.032291 4.909963 5.139815 4.331482 6.717442 5.779125 5.260213 7.808651 6.140126 8.058660 7.307550 2.182526 3.187538 1.103107 8.616282 5.744860 9.022743 7.814403 5.677715 4.733222 3.118084 2.520595 0.000000 8.078225 3.059437 4.333298 5.949156 6.207208 5.118238 8.014927 6.893200 6.445122 9.128829 7.077745 9.246918 8.308537 2.194523 4.076349 1.103722 10.020402 6.448817 10.219317 8.682448 6.831049 5.210571 2.573609 3.115687 1.791393 0.000000 8.367684 3.841288 4.204397 6.678331 6.662154 5.732603 8.476938 7.565697 6.951564 9.549815 7.887092 9.786653 9.022307 2.172887 4.440780 1.107188 10.327373 7.435963 10.721112 9.465669 7.081943 6.108044 2.556377 2.553782 1.787845 1.790822 0.000000 C10H11N3OS2 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 0 242.25649999999985 AuxInfo=1/0/N:16,14,13,12,11,10,8,7,9,15,4,5,6,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,14.1/rA:27SSO1N2NNC3C3C3C3C3C3C3CC3CHHHHHHHHHHH/rB:;;;;s5;s1;s4s7;s1s4s5;s7;s8;s10;s11s12;s2;s2s3s6;s14;s10;s11;s12;s13;s5;s6;s14;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8460162 0.1924529 0.1707037 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= 39707 LenC2= 6806 LenP2D= 21371. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 7.57D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 186 186 186 186 186 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1421.89116736305 -1421.31541552083 0.575751842219 -1421.94764553176 -0.632230010925 -1422.26567734818 -0.318031816421 -1422.27550378180 -0.009826433619 -1422.28575333535 -0.010249553558 -1422.28718292201 -0.001429586654 -1422.28756612654 -0.000383204531 -1422.28768536343 -0.000119236892 -1422.28769502502 -0.000009661590 -1422.28769672874 -0.000001703720 -1422.28782746912 -0.000130740378 -1422.28782758923 -0.000000120109 -1422.28782753097 0.000000058254 -1422.28782776056 -0.000000229582 -1422.28782777676 -0.000000016200 -1422.28782777756 -0.000000000809 -1422.28782777770 -0.000000000139 -1422.28782777769 0.000000000014 -1422.28782777768 0.000000000010 -1422.28782778 20 1.417175789952e+03 -5.812304081136e+03 1.742235505255e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=198153667. IVT= 138916 IEndB= 138916 NGot= 939524096 MDV= 745310630 LenX= 745310630 LenY= 745270985 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= 19701 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 939523624 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198022978. 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 1.04D-14 1.19D-09 XBig12= 4.40D+02 1.40D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.04D-14 1.19D-09 XBig12= 1.27D+02 2.34D+00. 81 vectors produced by pass 2 Test12= 1.04D-14 1.19D-09 XBig12= 1.16D+00 1.12D-01. 81 vectors produced by pass 3 Test12= 1.04D-14 1.19D-09 XBig12= 1.26D-03 4.38D-03. 68 vectors produced by pass 4 Test12= 1.04D-14 1.19D-09 XBig12= 2.03D-07 4.78D-05. 14 vectors produced by pass 5 Test12= 1.04D-14 1.19D-09 XBig12= 1.65D-11 4.63D-07. 3 vectors produced by pass 6 Test12= 1.04D-14 1.19D-09 XBig12= 2.43D-15 1.05D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 409 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 171.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 238.553 10.485 166.682 17.109 -13.570 110.133 397.068 20.414 352.740 62.791 -56.890 234.345 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1329.500S 2018-01-25T20:12:36.000+01:00 -88.12401 -88.09662 -18.76814 -14.08409 -14.08136 -14.00800 -10.03531 -10.01175 -9.94966 -9.94744 -9.93403 -9.92062 -9.91280 -9.91168 -9.91131 -9.89208 -7.72520 -7.69802 -5.74737 -5.74349 -5.73546 -5.72100 -5.71609 -5.70784 -0.99353 -0.94880 -0.89182 -0.80047 -0.77610 -0.73650 -0.72936 -0.68123 -0.66911 -0.65086 -0.59453 -0.58585 -0.54968 -0.54632 -0.54107 -0.51649 -0.47758 -0.44075 -0.43980 -0.43011 -0.40586 -0.39641 -0.39508 -0.39183 -0.38942 -0.37365 -0.36006 -0.35909 -0.34514 -0.33099 -0.32903 -0.31371 -0.30771 -0.29502 -0.27526 -0.27125 -0.25257 -0.23879 -0.23597 -0.21671 -0.21413 -0.19898 -0.05821 -0.04569 -0.04167 -0.03027 -0.01446 -0.00723 0.00481 0.03154 0.06226 0.06432 0.10143 0.10260 0.11224 0.11878 0.12794 0.13247 0.14032 0.14857 0.15998 0.16492 0.17327 0.18045 0.19348 0.20444 0.20852 0.21788 0.23344 0.24605 0.25591 0.26173 0.26696 0.26939 0.28104 0.28382 0.29394 0.30440 0.30760 0.32091 0.33056 0.33802 0.33997 0.35037 0.35418 0.36156 0.37287 0.37825 0.39171 0.39704 0.40259 0.41042 0.41831 0.41932 0.43192 0.44065 0.45575 0.45936 0.47778 0.49611 0.49673 0.50401 0.51450 0.53975 0.55169 0.56126 0.56728 0.59251 0.60226 0.60862 0.61147 0.61976 0.62222 0.62972 0.67163 0.69736 0.70868 0.71222 0.72471 0.75144 0.76878 0.79066 0.82358 0.83060 0.84893 0.88661 0.89461 0.91211 0.92508 0.93356 0.93990 0.95989 0.98300 0.99887 1.02516 1.06682 1.07680 1.08506 1.09555 1.11903 1.12717 1.13804 1.19361 1.24703 1.27024 1.32310 1.38175 1.44612 1.48578 1.65465 5.08545 5.11057 5.12441 5.13213 5.20106 5.20533 7.39409 7.47326 22.28198 22.36065 22.44133 22.50317 22.53197 22.56636 22.62145 22.63821 22.65970 22.76709 31.40651 31.45488 31.54296 41.51693 191.63891 191.74279 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 S S O N N N C C C C C C C C C C H H H H H H H H H H H 0.222019 0.128663 -0.196413 -0.022285 -0.291471 -0.324726 -0.305496 0.360773 -0.175444 -0.275628 -0.334984 -0.242432 -0.211714 -0.597319 -0.001945 -0.615273 0.244043 0.255315 0.229969 0.230243 0.335675 0.346709 0.253412 0.292162 0.253066 0.225059 0.218022 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 S O N N N C C C C C C C C C C 0.222019 0.128663 -0.196413 -0.022285 0.044204 0.021982 -0.305496 0.360773 -0.175444 -0.031584 -0.079669 -0.012463 0.018529 -0.051745 -0.001945 0.080873 0.00000 2.07437891e-02 -7.56998567e-02 -2.49731950e-01 2.38552508e+02 1.04845162e+01 1.66681864e+02 1.71089469e+01 -1.35698445e+01 1.10132816e+02 -5.0792 -0.0010 0.0014 0.0021 3.6571 6.9394 15.2413 29.2497 38.9373 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.1398 29.2356 38.9331 46.4974 60.9397 103.9456 162.1104 178.8559 184.6468 228.9107 238.5068 271.5309 311.3658 321.5197 355.1396 377.3775 430.8002 438.7084 445.3249 465.9468 483.2555 514.2812 547.5614 586.4830 608.4986 620.5748 626.8922 672.4408 728.5224 754.4307 757.9452 761.4380 836.1413 860.0850 885.4333 940.5853 980.4647 980.9753 1013.7067 1034.0979 1037.9708 1064.7126 1070.1518 1105.3862 1124.4607 1169.0697 1236.6386 1255.0738 1258.8804 1283.6417 1292.3774 1374.4298 1392.8530 1433.1496 1434.9325 1445.5149 1450.0042 1464.8347 1478.3629 1485.9573 1564.0427 1578.5578 1619.4840 1652.5132 2984.0382 3034.8743 3078.1656 3094.3197 3120.4047 3136.0451 3149.8483 3164.6418 3175.3431 3528.4047 3560.2752 4.4502 4.9970 6.1633 3.7762 5.8712 5.6145 3.3529 3.5013 3.9546 3.6546 2.0665 2.0518 3.6947 2.5970 4.7090 2.3009 3.3337 8.0822 7.7907 3.1214 9.2163 2.6775 3.1733 6.5223 5.3673 7.4548 6.4682 7.0258 2.7959 4.1480 1.3113 1.5047 8.5590 1.3805 7.6389 1.3816 1.7420 1.3151 2.8986 3.1562 4.0851 1.5200 2.3849 2.8156 1.8240 1.0954 3.0150 1.1908 2.2464 1.2028 2.5096 4.4769 1.2049 1.0937 2.9002 2.7203 1.3694 1.0403 1.0467 1.3018 7.0921 7.5911 8.4710 7.8953 1.0375 1.0592 1.0956 1.1024 1.1058 1.0855 1.0905 1.0955 1.0997 1.0794 1.0783 0.0006 0.0025 0.0055 0.0048 0.0128 0.0357 0.0519 0.0660 0.0794 0.1128 0.0693 0.0891 0.2110 0.1582 0.3499 0.1931 0.3645 0.9165 0.9103 0.3993 1.2681 0.4172 0.5606 1.3218 1.1709 1.6915 1.4977 1.8718 0.8743 1.3910 0.4438 0.5140 3.5256 0.6017 3.5285 0.7202 0.9866 0.7456 1.7549 1.9885 2.5931 1.0152 1.6092 2.0270 1.3588 0.8820 2.7166 1.1052 2.0975 1.1677 2.4696 4.9828 1.3772 1.3235 3.5184 3.3490 1.6964 1.3152 1.3478 1.6936 10.2217 11.1448 13.0900 12.7031 5.4429 5.7481 6.1162 6.2189 6.3437 6.2901 6.3744 6.4642 6.5331 7.9175 8.0530 0.1023 0.5126 0.5258 1.4453 6.5545 1.2306 1.9772 2.2478 2.4015 2.2040 8.8348 17.1287 6.5341 9.9414 7.3181 29.2336 15.8568 7.7549 43.4686 81.2728 1.0511 96.7118 29.4984 2.3791 18.0843 4.7879 2.3709 7.0597 15.0870 3.5377 7.0071 91.8095 67.8260 1.1767 12.7927 3.0752 43.7528 0.3209 13.2600 3.1699 78.6408 4.1455 7.9231 319.9617 64.9264 1.0859 14.0016 4.5310 2.6828 10.7651 7.7838 2.4670 15.0662 19.1524 21.9649 39.5807 137.9894 18.1068 7.1826 52.9127 161.6847 142.7620 159.3557 135.4274 26.0320 18.5959 31.2078 6.8824 14.7155 1.8701 9.5336 17.8433 16.0201 38.6303 94.6107 16 16 8 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.00 0.03 0.06 -0.01 0.05 -0.03 -0.10 -0.03 0.00 0.07 0.04 -0.01 0.00 0.08 0.05 0.02 0.10 0.02 0.05 -0.01 0.00 0.08 0.00 -0.03 0.02 0.05 0.03 0.06 -0.04 -0.01 0.13 -0.03 -0.07 0.11 -0.07 -0.06 0.14 -0.06 -0.09 -0.16 -0.13 -0.03 -0.04 0.03 0.00 -0.28 -0.12 0.12 0.04 -0.05 0.01 0.15 -0.02 -0.09 0.12 -0.10 -0.07 0.18 -0.08 -0.12 -0.02 0.09 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