Gaussian 09 GINC-KIMIK2024 CBGUSER 000289918 EM64L-G09RevD.01 13-Apr-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 228.2281999999999 0 1 AuxInfo=1/0/N:17,15,16,13,14,8,11,6,12,9,10,4,7,5,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2/rA:27SN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s1s2s4;s4;s3s6;s4;s2s7;;s1s8;s3s10;s10;s10;s13;s14;s15s16;s6;s8;s9;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13233.inp" -scrdir="/scratch/" chk=000289918.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 000289918 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 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 1 1 2 2 3 3 4 4 4 6 6 7 8 8 9 10 10 10 11 12 13 13 14 14 15 15 16 16 17 5 11 5 9 7 12 5 6 8 7 18 9 11 19 20 12 13 14 21 22 15 23 16 24 17 25 17 26 27 1.749 1.7563 1.3525 1.3468 1.4233 1.297 1.4221 1.4023 1.4526 1.4007 1.0877 1.4328 1.3534 1.0821 1.0981 1.48 1.407 1.4044 1.0784 1.1046 1.3957 1.089 1.3976 1.0934 1.3999 1.0889 1.3977 1.0893 1.0891 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 7 5 5 6 1 1 2 4 4 7 3 3 6 4 4 11 2 2 7 12 12 13 1 1 8 3 3 10 10 10 15 10 10 16 13 13 17 14 14 17 15 15 16 1 2 3 4 4 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 15 15 15 16 16 16 17 17 17 11 9 12 6 8 8 2 4 4 7 18 18 6 9 9 11 19 19 7 20 20 13 14 14 8 21 21 10 22 22 15 23 23 16 24 24 17 25 25 17 26 26 16 27 27 92.0258 116.2862 121.9975 117.7913 112.1209 130.0877 124.3772 110.3149 125.3075 117.96 120.583 121.4471 123.7501 116.2043 119.8468 113.1898 121.2975 125.5127 122.8038 117.0665 120.1296 118.6343 121.732 119.6335 112.3484 119.5493 128.1022 119.9256 125.3102 114.7599 120.0249 120.3062 119.6686 120.0303 119.6643 120.3052 120.1554 119.9171 119.9275 120.1718 119.7708 120.0573 119.984 119.9548 120.0611 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 11 11 5 5 9 9 5 5 12 12 7 7 6 6 8 8 5 5 8 8 5 5 6 6 4 4 18 18 3 3 6 6 4 4 19 19 13 13 14 14 12 12 14 14 12 12 13 13 10 10 23 23 10 10 24 24 13 13 25 25 14 14 26 26 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 5 5 11 11 5 5 9 9 7 7 12 12 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 2 4 8 21 1 4 7 20 6 9 10 22 1 2 1 2 7 18 7 18 11 19 11 19 3 9 3 9 2 20 2 20 1 21 1 21 3 22 3 22 15 23 15 23 16 24 16 24 17 25 17 25 17 26 17 26 16 27 16 27 15 27 15 27 -179.7418 0.0354 0.0219 179.9475 179.6797 -0.0643 0.6283 -179.3259 48.4259 -136.7199 -178.9635 1.8279 179.8153 -0.41 -0.0813 179.6934 0.3098 179.1851 -179.8154 -0.9402 0.1008 -179.8251 -179.7795 0.2945 174.8833 0.2067 -3.9817 -178.6583 -175.7878 4.1651 -0.7201 179.2328 -0.073 -179.9906 179.8493 -0.0683 -171.8311 7.4577 8.3012 -172.41 -179.8689 0.3159 0.0016 -179.8136 179.7998 -0.3423 -0.0666 179.7913 0.0679 -179.9029 179.8842 -0.0865 0.0623 -179.9997 -179.7947 0.1434 -0.0725 179.9625 179.8983 -0.0667 0.0073 179.9722 -179.9306 0.0343 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 148 162 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= 40856 LenC2= 6784 LenP2D= 22276. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 9.59D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00904 0.01217 0.01505 0.01653 0.01714 0.01768 0.01827 0.01908 0.01935 0.01961 0.02022 0.02032 0.02065 0.02072 0.02077 0.02100 0.02104 0.02112 0.02116 0.02123 0.02244 0.02296 0.02999 0.04390 0.14007 0.15540 0.15994 0.16000 0.16000 0.16000 0.16000 0.16005 0.16008 0.16057 0.20843 0.21973 0.22009 0.22130 0.22706 0.22820 0.23504 0.23608 0.24101 0.24997 0.25109 0.25939 0.27838 0.28937 0.33178 0.33898 0.34431 0.34756 0.34899 0.34921 0.34936 0.35034 0.35200 0.35824 0.36205 0.37500 0.38141 0.40675 0.41269 0.41643 0.42580 0.43643 0.44226 0.45012 0.45718 0.45852 0.47740 0.51650 0.53088 0.55768 0.68654 RFO step: Lambda=-3.19113658D-07. 1 2 0.00119760 0.00000087 0.00000072 0.00000067 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 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 D59 D60 D61 D62 D63 D64 3.44065 3.41277 2.55111 2.56342 2.67370 2.47761 2.71244 2.67891 2.73801 2.68343 2.07121 2.71033 2.60637 2.06556 2.06802 2.78076 2.68739 2.69098 2.05845 2.10171 2.66626 2.07408 2.65974 2.06868 2.67299 2.06992 2.68014 2.07033 2.07064 1.55485 2.03054 2.12088 2.03825 1.96534 2.27957 2.14521 1.94304 2.19467 2.07477 2.10349 2.10423 2.16653 2.04582 2.06962 1.97519 2.15937 2.14862 2.15812 2.04714 2.07791 2.08393 2.11742 2.08184 1.98635 2.06282 2.23402 2.13537 2.12609 2.02152 2.10247 2.08557 2.09514 2.09675 2.06401 2.12242 2.09263 2.09526 2.09529 2.09885 2.09336 2.09098 2.09383 2.09450 2.09486 -3.12026 -0.00209 0.00440 -3.13713 3.12172 0.00701 0.01789 -3.12920 0.66858 -2.52693 -3.07338 0.09102 -3.13462 -0.01726 -0.00049 3.11687 0.00279 3.10461 -3.12973 -0.02791 0.00388 -3.14137 3.13669 -0.00855 3.10622 0.01923 0.00442 -3.08257 -3.12206 0.02513 -0.03128 3.11590 -0.00557 3.13595 3.13964 -0.00202 -3.12379 -0.00373 0.01970 3.13976 -3.13893 0.00377 0.00080 -3.13968 3.13955 -0.00269 -0.00015 3.14080 -0.00069 -3.14124 3.13978 -0.00077 -0.00060 3.14082 -3.14153 -0.00011 -0.00007 -3.14109 3.14048 -0.00055 0.00072 -3.14144 -3.14070 0.00032 -0.00004 -0.00010 -0.00007 0.00003 0.00011 -0.00005 0.00011 -0.00003 0.00004 -0.00001 0.00001 0.00000 0.00004 0.00002 -0.00002 0.00006 0.00002 -0.00002 0.00002 0.00000 0.00004 0.00002 0.00004 0.00000 0.00003 0.00001 0.00004 0.00001 0.00001 0.00002 0.00001 0.00010 0.00003 -0.00001 -0.00002 0.00006 -0.00002 -0.00004 -0.00001 -0.00002 0.00003 0.00014 -0.00013 -0.00001 -0.00004 -0.00005 0.00009 0.00003 -0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00005 -0.00002 -0.00003 -0.00001 0.00007 -0.00006 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00001 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 -0.00018 -0.00024 -0.00001 0.00002 0.00000 -0.00011 0.00008 -0.00004 0.00011 -0.00005 -0.00001 0.00003 -0.00003 -0.00001 -0.00001 0.00015 0.00000 -0.00003 -0.00001 -0.00004 0.00001 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00012 0.00006 -0.00002 0.00007 -0.00003 -0.00004 0.00015 -0.00006 -0.00009 -0.00005 -0.00001 0.00006 0.00011 -0.00017 0.00007 -0.00002 -0.00018 0.00021 -0.00005 0.00000 0.00006 -0.00006 0.00006 0.00000 0.00000 0.00000 0.00000 -0.00011 0.00022 -0.00009 0.00000 0.00005 -0.00005 0.00000 0.00005 -0.00005 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00017 -0.00004 0.00000 0.00004 0.00004 -0.00011 -0.00008 -0.00002 -0.00041 -0.00010 -0.00002 -0.00053 -0.00005 0.00008 0.00007 0.00020 0.00013 0.00024 -0.00002 0.00010 -0.00007 -0.00005 0.00007 0.00009 0.00001 -0.00029 -0.00010 -0.00041 -0.00001 -0.00007 0.00028 0.00022 0.00004 -0.00001 0.00002 -0.00003 0.00010 0.00059 0.00012 0.00060 -0.00003 0.00005 -0.00004 0.00004 0.00001 0.00001 0.00002 0.00003 0.00004 -0.00001 -0.00003 -0.00009 -0.00001 -0.00006 -0.00001 -0.00006 -0.00003 -0.00004 0.00003 0.00001 0.00001 0.00003 0.00006 0.00007 -0.00008 -0.00031 -0.00018 0.00004 0.00029 -0.00005 0.00026 -0.00009 0.00010 -0.00001 0.00004 -0.00002 0.00003 0.00004 -0.00006 0.00008 0.00002 -0.00007 0.00006 0.00001 0.00007 0.00005 0.00005 0.00001 0.00005 0.00003 0.00006 0.00003 0.00003 0.00005 -0.00001 0.00048 0.00007 0.00003 -0.00010 0.00019 -0.00009 -0.00011 0.00001 -0.00018 0.00019 0.00060 -0.00054 -0.00011 -0.00018 -0.00030 0.00048 0.00012 -0.00003 -0.00010 -0.00005 0.00002 0.00003 0.00019 -0.00009 -0.00010 -0.00005 0.00042 -0.00038 0.00000 0.00008 -0.00008 -0.00001 0.00004 -0.00003 -0.00001 -0.00003 0.00004 0.00002 -0.00004 0.00002 -0.00003 0.00005 -0.00002 0.00016 -0.00027 0.00048 -0.00004 -0.00056 -0.00007 0.00089 -0.00019 -0.00026 -0.00130 0.00059 0.00129 0.00021 -0.00023 0.00001 -0.00042 -0.00028 0.00005 -0.00004 0.00029 0.00035 0.00029 0.00012 0.00006 -0.00005 0.00102 -0.00037 0.00070 -0.00044 0.00066 -0.00139 -0.00029 -0.00057 0.00001 -0.00050 0.00008 0.00087 0.00023 0.00071 0.00006 -0.00012 -0.00010 0.00004 0.00007 0.00015 0.00012 -0.00001 -0.00004 -0.00004 -0.00003 -0.00006 -0.00005 -0.00002 0.00001 0.00001 0.00004 0.00000 -0.00005 -0.00001 -0.00006 0.00003 0.00008 -0.00001 0.00004 -0.00026 -0.00055 -0.00019 0.00006 0.00029 -0.00016 0.00034 -0.00012 0.00021 -0.00006 0.00003 0.00001 -0.00001 0.00003 -0.00007 0.00023 0.00002 -0.00009 0.00005 -0.00002 0.00008 0.00004 0.00007 0.00002 0.00006 0.00003 0.00007 0.00003 0.00002 0.00016 0.00005 0.00046 0.00015 -0.00001 -0.00014 0.00034 -0.00015 -0.00020 -0.00005 -0.00019 0.00025 0.00072 -0.00071 -0.00004 -0.00020 -0.00048 0.00069 0.00007 -0.00003 -0.00004 -0.00011 0.00008 0.00003 0.00019 -0.00009 -0.00009 -0.00016 0.00064 -0.00048 0.00000 0.00013 -0.00013 -0.00001 0.00009 -0.00008 -0.00001 -0.00004 0.00005 0.00003 -0.00005 0.00003 -0.00005 0.00006 -0.00002 -0.00001 -0.00031 0.00048 0.00000 -0.00052 -0.00018 0.00081 -0.00021 -0.00067 -0.00140 0.00057 0.00076 0.00016 -0.00014 0.00008 -0.00022 -0.00015 0.00029 -0.00006 0.00039 0.00029 0.00024 0.00020 0.00015 -0.00003 0.00073 -0.00047 0.00029 -0.00045 0.00059 -0.00111 -0.00008 -0.00053 0.00000 -0.00049 0.00005 0.00098 0.00081 0.00083 0.00066 -0.00014 -0.00005 0.00000 0.00010 0.00016 0.00014 0.00001 -0.00001 0.00000 -0.00004 -0.00009 -0.00013 -0.00003 -0.00004 -0.00001 -0.00002 -0.00002 -0.00009 0.00002 -0.00005 0.00004 0.00010 0.00005 0.00012 3.44039 3.41222 2.55093 2.56348 2.67399 2.47745 2.71278 2.67879 2.73822 2.68337 2.07124 2.71033 2.60636 2.06559 2.06795 2.78099 2.68741 2.69088 2.05850 2.10169 2.66634 2.07412 2.65982 2.06870 2.67305 2.06995 2.68021 2.07035 2.07066 1.55501 2.03059 2.12134 2.03839 1.96533 2.27943 2.14554 1.94290 2.19447 2.07473 2.10330 2.10448 2.16725 2.04511 2.06958 1.97498 2.15889 2.14930 2.15818 2.04711 2.07788 2.08382 2.11750 2.08187 1.98654 2.06272 2.23392 2.13520 2.12673 2.02104 2.10247 2.08570 2.09502 2.09674 2.06410 2.12234 2.09263 2.09522 2.09534 2.09888 2.09331 2.09100 2.09378 2.09456 2.09484 -3.12027 -0.00240 0.00489 -3.13712 3.12120 0.00684 0.01871 -3.12940 0.66791 -2.52834 -3.07281 0.09177 -3.13446 -0.01740 -0.00041 3.11665 0.00264 3.10491 -3.12979 -0.02752 0.00416 -3.14112 3.13689 -0.00840 3.10619 0.01996 0.00395 -3.08228 -3.12250 0.02571 -0.03239 3.11582 -0.00611 3.13595 3.13916 -0.00197 -3.12281 -0.00291 0.02052 3.14043 -3.13908 0.00373 0.00081 -3.13958 3.13970 -0.00255 -0.00015 3.14079 -0.00069 -3.14128 3.13969 -0.00090 -0.00063 3.14078 -3.14154 -0.00013 -0.00009 -3.14118 3.14050 -0.00059 0.00075 -3.14134 -3.14065 0.00044 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000140 0.000032 0.003357 0.001198 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.085131e-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 1 1 2 2 3 3 4 4 4 6 6 7 8 8 9 10 10 10 11 12 13 13 14 14 15 15 16 16 17 5 11 5 9 7 12 5 6 8 7 18 9 11 19 20 12 13 14 21 22 15 23 16 24 17 25 17 26 27 1.8207 1.806 1.35 1.3565 1.4149 1.3111 1.4354 1.4176 1.4489 1.42 1.096 1.4342 1.3792 1.093 1.0943 1.4715 1.4221 1.424 1.0893 1.1122 1.4109 1.0976 1.4075 1.0947 1.4145 1.0954 1.4183 1.0956 1.0957 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 5 5 7 5 5 6 1 1 2 4 4 7 3 3 6 4 4 11 2 2 7 12 12 13 1 1 8 3 3 10 10 10 15 10 10 16 13 13 17 14 14 17 15 15 16 1 2 3 4 4 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 15 15 15 16 16 16 17 17 17 11 9 12 6 8 8 2 4 4 7 18 18 6 9 9 11 19 19 7 20 20 13 14 14 8 21 21 10 22 22 15 23 23 16 24 24 17 25 25 17 26 26 16 27 27 89.0862 116.3415 121.5174 116.783 112.6054 130.6099 122.9115 111.3281 125.7453 118.8757 120.521 120.5636 124.1331 117.2168 118.5803 113.1699 123.7231 123.1066 123.651 117.2926 119.0557 119.4002 121.3191 119.2806 113.8095 118.1908 127.9997 122.3476 121.8161 115.8244 120.4628 119.4944 120.0428 120.135 118.2592 121.6057 119.8991 120.0498 120.0511 120.2551 119.9406 119.8043 119.9675 120.006 120.0265 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 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 11 11 5 5 9 9 5 5 12 12 7 7 6 6 8 8 5 5 8 8 5 5 6 6 4 4 18 18 3 3 6 6 4 4 19 19 13 13 14 14 12 12 14 14 12 12 13 13 10 10 23 23 10 10 24 24 13 13 25 25 14 14 26 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 5 5 11 11 5 5 9 9 7 7 12 12 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 2 4 8 21 1 4 7 20 6 9 10 22 1 2 1 2 7 18 7 18 11 19 11 19 3 9 3 9 2 20 2 20 1 21 1 21 3 22 3 22 15 23 15 23 16 24 16 24 17 25 17 25 17 26 17 26 16 27 16 27 15 27 15 -178.7778 -0.12 0.2524 -179.7441 178.8614 0.4019 1.0252 -179.2898 38.3067 -144.7826 -176.0919 5.2148 -179.6004 -0.9887 -0.0279 178.5837 0.1599 177.8811 -179.3202 -1.599 0.2221 -179.987 179.7194 -0.4897 177.9735 1.102 0.2533 -176.6182 -178.8806 1.4397 -1.7923 178.5279 -0.3193 179.6767 179.8883 -0.1157 -178.98 -0.2136 1.1287 179.8951 -179.8476 0.2162 0.046 -179.8902 179.8827 -0.1541 -0.0088 179.9545 -0.0397 -179.9799 179.8961 -0.044 -0.0346 179.9557 -179.9965 -0.0063 -0.0039 -179.9715 179.9363 -0.0313 0.0411 -179.9913 -179.9491 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 228.2281999999999 AuxInfo=1/0/N:17,15,16,13,14,8,11,6,12,9,10,4,7,5,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2/rA:27SN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s1s2s4;s4;s3s6;s4;s2s7;;s1s8;s3s10;s10;s10;s13;s14;s15s16;s6;s8;s9;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.749462 0.000000 5.879774 3.685868 0.000000 2.609282 2.464669 3.737726 0.000000 1.749023 1.352465 4.137307 1.422059 0.000000 3.936696 2.860824 2.490559 1.402252 2.418275 0.000000 4.460956 2.440895 1.423318 2.402070 2.722090 1.400670 0.000000 2.593063 3.683187 5.064295 1.452595 2.384953 2.588380 3.805486 0.000000 3.956170 1.346845 2.424847 2.771222 2.292712 2.452036 1.432826 4.202180 0.000000 8.161829 6.035227 2.405784 5.833578 6.441664 4.457558 3.738941 6.987506 4.751273 0.000000 1.756327 3.856774 6.076957 2.343066 2.522092 3.702879 4.713897 1.353384 4.739885 8.149344 0.000000 6.723601 4.729034 1.297039 4.390344 5.023180 3.034977 2.380036 5.563835 3.528068 1.479950 6.700202 0.000000 9.145990 7.157352 3.658406 6.758006 7.472506 5.394244 4.860803 7.790325 5.921321 1.406997 8.999142 2.483068 0.000000 8.729545 6.424219 2.871413 6.525311 6.989386 5.186674 4.290511 7.751051 5.095619 1.404390 8.858754 2.519693 2.430225 0.000000 10.484739 8.403390 4.827932 8.099932 8.789690 6.720009 6.125746 9.139208 7.122412 2.427513 10.358210 3.769442 1.395694 2.799798 0.000000 10.126459 7.792350 4.266114 7.909018 8.385915 6.556567 5.686942 9.107320 6.456381 2.427006 10.238446 3.794990 2.799573 1.397645 2.422638 0.000000 10.927802 8.683119 5.072953 8.606866 9.194257 7.219901 6.473383 9.730461 7.353110 2.802981 10.920089 4.282575 2.422971 2.422951 1.399925 1.397721 0.000000 4.776591 3.948451 2.771661 2.168292 3.416565 1.087716 2.175934 2.896413 3.449704 4.228177 4.191761 2.918902 5.001506 5.069911 6.309000 6.364416 6.896966 0.000000 3.646573 4.632397 5.374769 2.216774 3.395628 2.921485 4.289614 1.082105 4.958980 7.031283 2.168873 5.677099 7.709697 7.865776 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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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.11782 -14.01299 -14.01103 -9.96225 -9.95772 -9.95192 -9.94065 -9.93727 -9.93080 -9.92735 -9.92329 -9.91833 -9.91700 -9.91572 -9.91439 -9.91292 -9.91066 -7.72181 -5.74361 -5.73842 -5.73299 -0.89294 -0.86793 -0.81576 -0.79517 -0.74650 -0.70821 -0.69016 -0.68081 -0.67241 -0.60602 -0.58897 -0.56465 -0.55209 -0.53104 -0.51266 -0.48099 -0.46993 -0.46579 -0.44384 -0.42420 -0.41498 -0.40363 -0.39476 -0.38521 -0.38350 -0.37926 -0.36591 -0.35881 -0.35575 -0.33120 -0.31734 -0.31305 -0.31061 -0.30759 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1.434242 4.218374 0.000000 8.252861 6.101559 2.439033 5.818175 6.463755 4.418544 3.747895 6.941904 4.825733 0.000000 1.805959 3.874907 6.127239 2.360955 2.543937 3.740092 4.770134 1.379229 4.769401 8.143711 0.000000 6.806015 4.771345 1.311097 4.373851 5.032871 2.993633 2.379128 5.528166 3.577978 1.471513 6.699625 0.000000 9.209943 7.251785 3.708035 6.681770 7.478152 5.298695 4.876052 7.648286 6.039192 1.422105 8.914103 2.498464 0.000000 8.883620 6.501949 2.915348 6.604628 7.067013 5.240793 4.327842 7.826529 5.159088 1.424004 8.960423 2.524198 2.455820 0.000000 10.577327 8.524921 4.895270 8.054146 8.823996 6.656344 6.162248 9.025729 7.262133 2.459183 10.300502 3.797260 1.410925 2.833993 0.000000 10.290525 7.893136 4.321207 7.985961 8.474350 6.605841 5.733863 9.172958 6.544622 2.453814 10.336458 3.808719 2.826240 1.407476 2.452839 0.000000 11.066523 8.807284 5.142055 8.629649 9.265519 7.219106 6.522884 9.712346 7.479819 2.836986 10.947216 4.308333 2.445634 2.450313 1.414487 1.418271 0.000000 4.885307 3.963339 2.780560 2.188402 3.438202 1.096036 2.191017 2.921630 3.456033 4.134174 4.241008 2.836536 4.806739 5.104424 6.151377 6.382056 6.832049 0.000000 3.729957 4.673224 5.452844 2.247782 3.433732 2.983158 4.370484 1.093046 5.012319 7.003261 2.178045 5.669629 7.548404 7.983219 8.899457 9.266760 9.679257 2.887494 0.000000 4.890086 2.097397 2.630313 3.885153 3.286459 3.442574 2.186135 5.310190 1.094347 4.840538 5.807336 3.821487 6.130139 4.920257 7.231607 6.235601 7.278335 4.359759 6.102835 0.000000 2.511310 4.911503 7.185273 3.414949 3.603121 4.755992 5.843998 2.222321 5.852795 9.138525 1.089284 7.704891 9.846571 9.990591 11.232569 11.354890 11.925433 5.142939 2.647496 6.881586 0.000000 6.617280 4.934636 2.119764 4.105592 4.951910 2.799770 2.651731 5.081719 3.932368 2.197301 6.302801 1.112178 2.664754 3.491030 4.073365 4.650519 4.885544 2.440521 5.100418 4.384219 7.247029 0.000000 8.992229 7.283533 4.013496 6.439348 7.347535 5.127713 4.949802 7.265164 6.184443 2.182642 8.547530 2.704654 1.097553 3.449407 2.178509 3.923784 3.441113 4.531045 7.071927 6.427798 9.421484 2.396405 0.000000 8.368734 5.876558 2.583370 6.273446 6.565008 4.997258 3.920747 7.570917 4.537913 2.168472 8.610174 2.722998 3.437819 1.094700 3.928406 2.189588 3.452773 5.051796 7.849625 4.180362 9.663737 3.818818 4.339535 0.000000 11.355904 9.420634 5.852842 8.798465 9.642839 7.425780 7.052040 9.675342 8.194812 3.451159 10.973495 4.673792 2.176762 3.929344 1.095353 3.446009 2.179983 6.835260 9.461408 8.213861 11.861885 4.755357 2.508913 5.023745 0.000000 10.883654 8.392746 4.991637 8.692264 9.074630 7.349850 6.383819 9.922472 7.046707 3.446863 11.038137 4.693895 3.921800 2.172666 3.443926 1.095569 2.180912 7.204626 10.071666 6.613964 12.071481 5.619621 5.019348 2.528035 4.349155 0.000000 12.155969 9.871660 6.217759 9.719474 10.352567 8.307380 7.606675 10.791761 8.536012 3.932720 12.034265 5.404059 3.438596 3.441567 2.179815 2.183442 1.095735 7.900359 10.735241 8.287542 13.007729 5.961179 4.346508 4.360169 2.510976 2.511119 0.000000 1.7269529 0.1464828 0.1372700 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 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= 40856 LenC2= 6771 LenP2D= 22204. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 1.02D-03 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= 187 187 187 187 187 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1045.82467633595 -1045.87704394815 -0.052367612197 -1046.03852240014 -0.161478451992 -1046.05104427630 -0.012521876158 -1046.06912805135 -0.018083775055 -1046.07121711151 -0.002089060157 -1046.07136364124 -0.000146529733 -1046.07138329738 -0.000019656133 -1046.07138862932 -0.000005331940 -1046.07140748478 -0.000018855461 -1046.07140743971 0.000000045067 -1046.07140762568 -0.000000185974 -1046.07140780265 -0.000000176970 -1046.07140781144 -0.000000008789 -1046.07140781179 -0.000000000347 -1046.07140781189 -0.000000000099 -1046.07140781185 0.000000000035 -1046.07140781 17 1.042481146874e+03 -4.652757086491e+03 1.463722105451e+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. 9.37517822e-01 -1.45376336e+00 -5.56558558e-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 16 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.037582281 0.028043790 0.003295241 -0.006656411 0.005369822 -0.000418561 -0.015364991 0.005804545 0.000715047 -0.008571213 -0.011338676 -0.002684144 0.018951343 0.000546759 -0.000217837 0.002350675 -0.003386681 -0.001818937 0.017109646 0.008140878 0.005823287 0.029913348 -0.006262772 0.000309404 0.001466103 0.000823167 0.001378226 -0.016077526 -0.004222570 -0.006324763 -0.012225144 -0.004440813 -0.000907560 0.018506637 -0.001878823 0.002071671 -0.001001780 -0.003269820 -0.004186098 -0.002290757 0.006773159 0.011493293 0.006988780 -0.004257552 -0.007962477 -0.000889357 0.005255645 0.009454011 0.012006646 -0.001317444 -0.001322380 0.003617367 -0.004253848 0.000393008 -0.001227778 -0.007931029 -0.001121776 -0.000118085 -0.003182348 -0.000120851 -0.006456552 -0.002492994 -0.000558500 -0.005837898 0.000155039 -0.003010687 -0.003310297 -0.002117118 -0.004136324 -0.002441449 -0.000328469 -0.000887689 0.002793751 -0.001727814 -0.003151174 0.001830362 0.001600654 0.003481261 0.004516863 -0.000104688 0.000415306 0.037582281 0.008760409 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1046.07972946786 -1046.07976866593 -0.000039198068 -1046.07976765216 0.000001013771 -1046.07976900018 -0.000001348023 -1046.07976904165 -0.000000041468 -1046.07976905871 -0.000000017056 -1046.07976905988 -0.000000001171 -1046.07976905991 -0.000000000030 -1046.07976905993 -0.000000000019 -1046.07976906 9 1.041788718751e+03 -4.630605825262e+03 1.453049364615e+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. (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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.119841 -14.013810 -14.013464 -9.968983 -9.959558 -9.954968 -9.943485 -9.941812 -9.937155 -9.931742 -9.929163 -9.924039 -9.923246 -9.922128 -9.920473 -9.918733 -9.915921 -7.721166 -5.743076 -5.738674 -5.732354 -0.889434 -0.865483 -0.800329 -0.790178 -0.740943 -0.706581 -0.688295 -0.676018 -0.668557 -0.605887 -0.586998 -0.563845 -0.552226 -0.528506 -0.510649 -0.478373 -0.468708 -0.462769 -0.441463 -0.425427 -0.412991 -0.400946 -0.392605 -0.385426 -0.380719 -0.378642 -0.365775 -0.356066 -0.351790 -0.329626 -0.319894 -0.316543 -0.311904 -0.305305 -0.280475 -0.249011 -0.240073 -0.229732 -0.215496 -0.213517 -0.201756 -0.103274 -0.078867 -0.050144 -0.044556 -0.014601 -0.008026 0.005105 0.045777 0.087708 0.089303 0.093967 0.097508 0.109302 0.113845 0.122068 0.122855 0.129044 0.142662 0.152417 0.161892 0.174729 0.179786 0.198929 0.201925 0.209140 0.214784 0.232008 0.240431 0.255060 0.261893 0.263854 0.267819 0.272863 0.283193 0.290549 0.296223 0.305515 0.311698 0.320202 0.324114 0.326376 0.328595 0.343106 0.347227 0.355399 0.359308 0.362832 0.370662 0.374116 0.375098 0.382783 0.387733 0.392711 0.394699 0.401914 0.410263 0.415918 0.422648 0.433488 0.437508 0.447593 0.455729 0.463285 0.464275 0.473713 0.492756 0.519747 0.540812 0.541840 0.564882 0.574493 0.578957 0.594892 0.611296 0.617479 0.620683 0.623504 0.639895 0.652396 0.655769 0.659751 0.673233 0.685436 0.706001 0.713449 0.725322 0.779943 0.853191 0.861490 0.883460 0.895527 0.899975 0.915924 0.941508 0.951395 0.953689 0.977268 0.993126 1.002880 1.028138 1.037075 1.072187 1.105591 1.120709 1.143337 1.157233 1.213215 1.246041 1.267991 1.312190 1.335830 1.349683 1.465966 1.468446 1.505627 5.086962 5.112230 5.218612 7.427647 22.276810 22.340357 22.460838 22.497853 22.513976 22.542404 22.587584 22.611257 22.626660 22.656880 22.672271 22.682161 22.739335 22.760690 31.532036 31.549583 191.687949 121.095940 22.045384 22.045978 15.953277 15.954491 15.955353 15.955495 15.954542 15.953653 15.953874 15.954276 15.955072 15.954870 15.956189 15.955878 15.955737 15.954546 18.392340 17.454530 17.460061 17.470894 1.828342 1.948331 1.738989 1.512518 1.754042 1.699775 1.616951 1.746447 1.986506 1.693256 1.598270 1.495711 1.643817 1.469568 1.477352 1.246253 1.342136 1.260801 1.493882 1.399563 1.417440 1.449533 1.189058 1.196962 1.209345 1.514859 1.385401 1.214208 1.451982 1.202682 1.455024 1.880765 1.377076 1.280757 1.288225 1.423063 1.144274 1.595008 1.629902 1.667500 1.636406 1.549496 1.582329 1.387624 1.716264 1.602199 1.984357 1.655896 2.488087 1.337385 1.661120 1.317985 1.642227 1.217882 1.311882 1.233726 1.297156 1.284553 1.293488 1.407517 1.371288 1.422121 1.260457 1.796861 1.368537 1.163579 0.977907 1.366459 1.208572 1.406698 1.311544 1.445791 1.368566 1.516998 1.493064 1.676738 1.460814 1.694542 1.542383 1.409536 1.459773 1.520903 1.592456 1.746311 1.696543 1.833702 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74108 1.22729 0.97845 1.00674 1.09891 0.83345 1.79451 1.79399 1.80639 0.21095 0.21083 0.20956 0.65541 0.65147 0.80131 0.41348 0.40890 0.83289 1.15972 0.83036 0.88441 0.75125 0.98177 1.09982 0.85245 -0.06565 0.17121 0.26575 1.15967 0.83038 0.87598 0.76509 0.95469 0.96658 1.01915 0.00113 0.23896 0.26213 1.17434 0.81396 0.75708 0.39262 0.92565 0.89249 0.79823 -0.25785 -0.27586 0.18825 1.17434 0.81394 0.73693 0.74203 0.83974 0.90232 0.83494 0.06657 0.22508 0.26070 1.17435 0.81398 0.75003 0.55859 0.91881 0.93075 0.77016 0.04143 0.21355 0.24779 1.17437 0.81408 0.76505 0.35818 0.85230 0.92742 0.80660 -0.06524 -0.10158 0.20049 1.17435 0.81414 0.74971 0.51216 0.89341 0.92723 0.80649 0.01064 0.14536 0.23579 1.17440 0.81406 0.76492 0.54728 0.86529 0.94436 0.77347 0.17595 0.20845 0.21414 1.17437 0.81395 0.75778 0.42605 0.90318 0.82819 0.87311 -0.13454 0.03974 -0.11518 1.17446 0.81413 0.75637 0.66352 0.96195 0.82325 0.79929 0.15282 0.08709 0.28918 1.17447 0.81399 0.77191 0.54727 0.92244 0.78334 0.86080 0.04146 0.21402 0.24565 1.17440 0.81404 0.75425 0.55348 0.92604 0.81096 0.86756 0.07502 0.20888 0.18285 1.17440 0.81400 0.75559 0.56660 0.93036 0.80702 0.86607 0.07634 0.20374 0.17641 1.17441 0.81415 0.75528 0.52599 0.91971 0.81687 0.86988 0.02776 0.19412 0.13325 1.17442 0.81413 0.75598 0.52471 0.92024 0.81260 0.87146 -0.00213 0.18961 0.15859 1.17444 0.81415 0.75907 0.52803 0.94155 0.79918 0.85230 0.14951 0.14617 0.06358 0.51274 0.22320 0.51056 0.23532 0.51316 0.22014 0.50793 0.22646 0.51353 0.26869 0.51507 0.25659 0.51079 0.21237 0.51559 0.25306 0.51527 0.25268 0.51533 0.25173 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 N N C C C C C C C C C C C C C C H H H H H H H H H H 0.324375 0.068901 -0.073777 0.591099 -0.596572 -0.419437 0.268324 -0.269272 -0.482325 0.433359 -0.522054 -0.375369 -0.367485 -0.370539 -0.231425 -0.219603 -0.227989 0.264061 0.254116 0.266702 0.265612 0.217774 0.228347 0.276837 0.231350 0.232049 0.232938 0.00000 1.04175498e+00 -1.44893823e+00 -6.57362476e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.6479 -3.6828 -1.6708 4.8339 -91.4932 -104.3720 -106.1135 11.0270 2.7044 5.0457 9.1664 -3.7125 -5.4539 11.0270 2.7044 5.0457 188.5512 -29.2291 -20.1023 35.8392 -69.0869 -18.3557 60.2237 -5.2017 -12.4587 17.5110 -8090.6502 -692.2474 -347.0410 343.1613 207.6835 160.1236 -118.4150 99.4722 -121.1207 -1661.1353 -1610.0682 -171.0714 60.6203 50.2939 17.3685 0 -1046.0797691 9.24E-9 5.838E-5 6.8149841,-2.7601197,-4.0548644,8.1983125,2.0106738,3.7513652 C01 [X(C14H10N2S1)] 1.041755 -1.4489382 -0.6573625 @ 0.000032019 -0.000120872 -0.000012634 -0.000026612 -0.000060604 -0.000046356 0.000134961 0.000080423 -0.000057565 0.000125213 -0.000046622 -0.000027871 -0.000110860 0.000197493 0.000039264 -0.000045913 0.000037017 0.000040488 -0.000095202 -0.000124944 -0.000059225 -0.000089819 -0.000118130 -0.000022061 0.000054562 0.000005310 0.000074463 0.000066540 0.000006990 0.000044363 0.000018699 0.000196539 0.000024405 -0.000136580 0.000039991 0.000066008 -0.000044332 0.000005768 -0.000002125 -0.000054855 -0.000018408 -0.000018393 0.000022161 -0.000010759 -0.000014667 0.000011797 0.000010067 0.000014709 0.000032653 -0.000003779 -0.000004806 -0.000015346 -0.000022106 -0.000011914 0.000067764 -0.000001569 0.000008824 -0.000006948 -0.000016980 -0.000011339 -0.000018073 -0.000010566 -0.000004199 0.000055774 -0.000012251 -0.000019548 0.000004458 -0.000011648 -0.000017354 0.000003482 0.000003468 0.000007819 0.000003629 -0.000009651 -0.000009851 0.000000783 0.000007216 0.000011822 0.000010045 -0.000001396 0.000007744 228.2281999999999 AuxInfo=1/0/N:17,15,16,13,14,8,11,6,12,9,10,4,7,5,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2/rA:27SN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s1s2s4;s4;s3s6;s4;s2s7;;s1s8;s3s10;s10;s10;s13;s14;s15s16;s6;s8;s9;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000289918 EM64L-G09RevD.01 13-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C14H10N2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 228.2281999999999 0 1 AuxInfo=1/0/N:17,15,16,13,14,8,11,6,12,9,10,4,7,5,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2/rA:27SN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s1s2s4;s4;s3s6;s4;s2s7;;s1s8;s3s10;s10;s10;s13;s14;s15s16;s6;s8;s9;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13718.inp" -scrdir="/scratch/" chk=000289918-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 000289918 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 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| 0.000213 0.000063 0.005619 0.002200 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.777654e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1089.6879678819 198 460 198 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 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 0 228.2281999999999 AuxInfo=1/0/N:17,15,16,13,14,8,11,6,12,9,10,4,7,5,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2/rA:27SN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s1s2s4;s4;s3s6;s4;s2s7;;s1s8;s3s10;s10;s10;s13;s14;s15s16;s6;s8;s9;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.794368 0.000000 5.976820 3.704750 0.000000 2.697458 2.479255 3.770890 0.000000 1.820715 1.349991 4.159678 1.435361 0.000000 4.032171 2.867905 2.504589 1.417618 2.429755 0.000000 4.564589 2.460355 1.414861 2.443421 2.750412 1.420011 0.000000 2.678589 3.695056 5.095352 1.448892 2.399653 2.604384 3.843459 0.000000 4.022458 1.356504 2.432093 2.790884 2.299504 2.453997 1.434243 4.218374 0.000000 8.252861 6.101560 2.439032 5.818174 6.463755 4.418544 3.747895 6.941903 4.825733 0.000000 1.805958 3.874906 6.127239 2.360955 2.543936 3.740092 4.770133 1.379229 4.769401 8.143711 0.000000 6.806015 4.771346 1.311097 4.373851 5.032871 2.993634 2.379129 5.528166 3.577979 1.471512 6.699625 0.000000 9.209942 7.251785 3.708034 6.681769 7.478152 5.298694 4.876052 7.648286 6.039193 1.422105 8.914103 2.498463 0.000000 8.883620 6.501950 2.915348 6.604629 7.067014 5.240793 4.327842 7.826529 5.159089 1.424004 8.960423 2.524198 2.455820 0.000000 10.577326 8.524921 4.895270 8.054145 8.823996 6.656344 6.162248 9.025729 7.262133 2.459183 10.300502 3.797259 1.410925 2.833993 0.000000 10.290525 7.893136 4.321206 7.985961 8.474350 6.605841 5.733863 9.172957 6.544622 2.453814 10.336458 3.808718 2.826240 1.407475 2.452839 0.000000 11.066523 8.807285 5.142055 8.629649 9.265520 7.219106 6.522885 9.712347 7.479820 2.836987 10.947216 4.308333 2.445635 2.450313 1.414488 1.418271 0.000000 4.885307 3.963340 2.780560 2.188402 3.438203 1.096036 2.191017 2.921630 3.456033 4.134174 4.241008 2.836536 4.806739 5.104424 6.151376 6.382055 6.832049 0.000000 3.729956 4.673224 5.452844 2.247781 3.433731 2.983158 4.370483 1.093046 5.012319 7.003260 2.178046 5.669629 7.548403 7.983218 8.899456 9.266760 9.679257 2.887494 0.000000 4.890086 2.097397 2.630313 3.885153 3.286459 3.442573 2.186135 5.310190 1.094346 4.840538 5.807336 3.821487 6.130138 4.920257 7.231607 6.235601 7.278335 4.359759 6.102834 0.000000 2.511309 4.911503 7.185274 3.414949 3.603120 4.755992 5.843998 2.222321 5.852795 9.138524 1.089285 7.704891 9.846570 9.990592 11.232569 11.354890 11.925434 5.142939 2.647496 6.881586 0.000000 6.617280 4.934637 2.119764 4.105592 4.951911 2.799770 2.651732 5.081719 3.932369 2.197300 6.302801 1.112179 2.664754 3.491030 4.073365 4.650518 4.885544 2.440521 5.100418 4.384219 7.247030 0.000000 8.992229 7.283533 4.013495 6.439347 7.347535 5.127713 4.949802 7.265163 6.184444 2.182642 8.547530 2.704653 1.097553 3.449407 2.178509 3.923784 3.441113 4.531044 7.071927 6.427798 9.421484 2.396404 0.000000 8.368734 5.876558 2.583370 6.273445 6.565008 4.997257 3.920746 7.570916 4.537913 2.168472 8.610174 2.722997 3.437819 1.094700 3.928406 2.189588 3.452773 5.051795 7.849624 4.180362 9.663736 3.818818 4.339535 0.000000 11.355904 9.420635 5.852842 8.798465 9.642840 7.425780 7.052040 9.675343 8.194813 3.451159 10.973495 4.673792 2.176763 3.929344 1.095353 3.446010 2.179983 6.835260 9.461408 8.213862 11.861886 4.755357 2.508914 5.023745 0.000000 10.883653 8.392746 4.991636 8.692263 9.074631 7.349850 6.383819 9.922471 7.046707 3.446863 11.038136 4.693894 3.921800 2.172666 3.443927 1.095570 2.180912 7.204625 10.071666 6.613964 12.071481 5.619621 5.019348 2.528035 4.349156 0.000000 12.155969 9.871660 6.217758 9.719473 10.352567 8.307379 7.606675 10.791760 8.536013 3.932720 12.034264 5.404058 3.438596 3.441566 2.179815 2.183443 1.095734 7.900358 10.735240 8.287541 13.007729 5.961178 4.346508 4.360169 2.510976 2.511119 0.000000 C14H10N2S 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 0 228.2281999999999 AuxInfo=1/0/N:17,15,16,13,14,8,11,6,12,9,10,4,7,5,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2/rA:27SN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s1s2s4;s4;s3s6;s4;s2s7;;s1s8;s3s10;s10;s10;s13;s14;s15s16;s6;s8;s9;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.7269527 0.1464828 0.1372700 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= 40856 LenC2= 6771 LenP2D= 22204. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 1.02D-03 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= 187 187 187 187 187 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1045.84661824744 -1045.88390532425 -0.037287076805 -1046.04591049562 -0.162005171365 -1046.05586936853 -0.009958872919 -1046.07674165432 -0.020872285784 -1046.07951599152 -0.002774337197 -1046.07969515750 -0.000179165985 -1046.07971745318 -0.000022295683 -1046.07972343410 -0.000005980914 -1046.07978117971 -0.000057745615 -1046.07978115206 0.000000027653 -1046.07978125404 -0.000000101982 -1046.07978139525 -0.000000141210 -1046.07978140359 -0.000000008336 -1046.07978140395 -0.000000000367 -1046.07978140403 -0.000000000076 -1046.07978140403 0.000000000004 -1046.07978140 17 1.041788647896e+03 -4.630605648060e+03 1.453049250878e+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=198022985. 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= 1.00D-14 1.19D-09 XBig12= 1.19D+03 2.18D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.00D-14 1.19D-09 XBig12= 2.02D+02 3.00D+00. 81 vectors produced by pass 2 Test12= 1.00D-14 1.19D-09 XBig12= 1.64D+00 1.36D-01. 81 vectors produced by pass 3 Test12= 1.00D-14 1.19D-09 XBig12= 2.14D-03 1.07D-02. 67 vectors produced by pass 4 Test12= 1.00D-14 1.19D-09 XBig12= 8.27D-07 9.84D-05. 16 vectors produced by pass 5 Test12= 1.00D-14 1.19D-09 XBig12= 1.25D-10 7.69D-07. 3 vectors produced by pass 6 Test12= 1.00D-14 1.19D-09 XBig12= 1.00D-14 1.70D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 410 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 211.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 390.615 3.578 165.176 -1.403 -4.233 80.072 715.252 -14.054 382.155 -5.743 -9.034 134.647 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1393.600S 2018-04-13T00:39:08.000+02:00 -88.11984 -14.01381 -14.01346 -9.96898 -9.95956 -9.95496 -9.94349 -9.94181 -9.93715 -9.93174 -9.92917 -9.92404 -9.92326 -9.92213 -9.92048 -9.91874 -9.91592 -7.72117 -5.74308 -5.73868 -5.73236 -0.88943 -0.86548 -0.80033 -0.79018 -0.74094 -0.70658 -0.68830 -0.67602 -0.66856 -0.60589 -0.58700 -0.56385 -0.55223 -0.52851 -0.51065 -0.47837 -0.46871 -0.46277 -0.44146 -0.42543 -0.41299 -0.40095 -0.39260 -0.38543 -0.38072 -0.37864 -0.36577 -0.35607 -0.35179 -0.32963 -0.31990 -0.31654 -0.31191 -0.30531 -0.28047 -0.24901 -0.24008 -0.22973 -0.21549 -0.21352 -0.20176 -0.10328 -0.07886 -0.05015 -0.04456 -0.01460 -0.00803 0.00510 0.04578 0.08770 0.08930 0.09397 0.09751 0.10931 0.11385 0.12206 0.12284 0.12904 0.14266 0.15241 0.16189 0.17472 0.17977 0.19893 0.20191 0.20910 0.21477 0.23201 0.24042 0.25506 0.26189 0.26385 0.26782 0.27287 0.28320 0.29056 0.29623 0.30549 0.31170 0.32018 0.32411 0.32635 0.32859 0.34313 0.34723 0.35540 0.35932 0.36283 0.37066 0.37412 0.37510 0.38278 0.38774 0.39269 0.39471 0.40192 0.41025 0.41590 0.42265 0.43347 0.43750 0.44759 0.45573 0.46329 0.46428 0.47371 0.49280 0.51976 0.54083 0.54185 0.56489 0.57449 0.57895 0.59489 0.61131 0.61748 0.62068 0.62350 0.63989 0.65239 0.65577 0.65976 0.67322 0.68543 0.70601 0.71344 0.72534 0.77994 0.85321 0.86150 0.88346 0.89553 0.89997 0.91593 0.94151 0.95139 0.95372 0.97725 0.99310 1.00286 1.02817 1.03708 1.07219 1.10562 1.12071 1.14334 1.15721 1.21320 1.24603 1.26797 1.31218 1.33583 1.34966 1.46595 1.46845 1.50562 5.08696 5.11223 5.21860 7.42765 22.27681 22.34036 22.46084 22.49785 22.51398 22.54240 22.58758 22.61126 22.62666 22.65688 22.67227 22.68216 22.73934 22.76069 31.53204 31.54958 191.68795 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 N N C C C C C C C C C C C C C C H H H H H H H H H H 0.324396 0.068908 -0.073778 0.591084 -0.596635 -0.419408 0.268412 -0.269257 -0.482405 0.433302 -0.522073 -0.375396 -0.367373 -0.370630 -0.231421 -0.219595 -0.227959 0.264056 0.254135 0.266716 0.265616 0.217813 0.228302 0.276859 0.231364 0.232043 0.232924 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 S N N C C C C C C C C C C C C C C 0.324396 0.068908 -0.073778 0.591084 -0.596635 -0.155352 0.268412 -0.015122 -0.215689 0.433302 -0.256456 -0.157583 -0.139071 -0.093771 -0.000057 0.012449 0.004965 0.00000 -1.08475802e+00 1.55837627e+00 1.08543359e-01 3.90614868e+02 3.57791921e+00 1.65176081e+02 -1.40339277e+00 -4.23261601e+00 8.00715210e+01 -4.5104 -0.0016 -0.0011 0.0012 1.3643 3.7242 34.1004 40.7939 50.5066 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 34.0349 40.7854 50.4991 110.3258 146.0554 182.8043 202.9338 253.8701 272.9238 340.4137 383.4049 405.2010 426.1220 431.0352 473.5382 500.3893 515.2244 536.7169 579.2668 613.8110 623.3931 651.4306 684.0642 698.4317 712.3522 727.4577 772.6413 776.7462 804.7449 846.0359 858.2589 882.0905 905.9490 913.4315 932.8714 961.2092 985.7382 988.3007 990.6404 1008.7654 1021.6909 1046.9152 1080.8680 1096.6175 1151.4390 1173.0293 1180.3040 1205.0682 1233.4661 1254.6847 1304.7968 1315.7772 1332.6752 1361.3541 1382.9938 1396.7571 1420.2425 1442.4826 1478.3595 1488.3265 1530.7998 1571.1786 1581.9953 1607.4119 1616.7307 2940.1022 3118.2594 3131.7509 3137.1875 3145.2298 3157.1378 3159.0335 3169.7278 3170.6827 3229.8035 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