Gaussian 09 GINC-KIMIK2020 CBGUSER 000143657 EM64L-G09RevD.01 19-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 228.22489999999988 0 1 AuxInfo=1/0/N:17,16,14,15,12,13,3,10,11,8,9,5,4,7,6,2,1/E:(3,4)(5,6)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.3,15.3/rA:33SOCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s1s3;s2s3;s1;s2;s6;s6;s7;s7;s8;s9;s10;s11;s12s13;s14s15;s3;s3;s4;s4;s5;s5;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1726.inp" -scrdir="/scratch/" chk=000143657.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000143657 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 32 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 2 2 3 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 4 6 5 7 4 5 18 19 20 21 22 23 8 9 10 11 12 24 13 25 14 26 15 27 16 28 16 29 17 30 17 31 32 33 1.8156 1.7894 1.4207 1.3708 1.5237 1.5235 1.0976 1.0967 1.0949 1.0947 1.0962 1.0977 1.3914 1.3914 1.39 1.39 1.3949 1.0868 1.3949 1.087 1.3949 1.0857 1.3949 1.0864 1.3948 1.086 1.395 1.086 1.3948 1.0862 1.3948 1.0861 1.0861 1.0862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 4 5 4 4 4 5 5 18 1 1 1 3 3 20 2 2 2 3 3 22 1 1 8 2 2 10 6 6 12 6 6 13 7 7 14 7 7 15 8 8 16 9 9 16 10 10 17 11 11 17 12 12 13 14 14 15 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 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 6 7 5 18 19 18 19 19 3 20 21 20 21 21 3 22 23 22 23 23 8 9 9 10 11 11 12 24 24 13 25 25 14 26 26 15 27 27 16 28 28 16 29 29 17 30 30 17 31 31 13 32 32 15 33 33 101.4339 116.8258 111.2484 109.3361 110.5606 108.7849 108.9665 107.864 110.7006 108.1685 109.5107 110.8567 109.5029 108.0454 108.875 109.3782 112.0234 110.2955 106.9562 109.2862 119.7651 119.7385 120.4964 119.6566 119.6543 120.689 119.7557 121.5335 118.708 119.7527 121.2325 119.0149 119.6604 122.6428 117.6712 119.6563 120.5655 119.7782 119.9943 120.0181 119.9875 119.9956 120.0192 119.9852 119.99 120.0349 119.9737 119.9946 120.0024 120.0031 120.0053 119.9959 119.9987 120.0098 119.9962 119.9939 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 6 6 6 4 4 7 7 7 5 5 5 5 5 18 18 18 19 19 19 4 4 4 18 18 18 19 19 19 1 1 9 9 1 1 8 8 2 2 11 11 2 2 10 10 6 6 24 24 6 6 25 25 7 7 26 26 7 7 27 27 8 8 28 28 9 9 29 29 10 10 30 30 11 11 31 31 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 4 4 4 6 6 5 5 5 7 7 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 3 20 21 8 9 3 22 23 10 11 1 20 21 1 20 21 1 20 21 2 22 23 2 22 23 2 22 23 12 24 12 24 13 25 13 25 14 26 14 26 15 27 15 27 16 28 16 28 16 29 16 29 17 30 17 30 17 31 17 31 13 32 13 32 12 32 12 32 15 33 15 33 14 33 14 33 179.9977 -58.362 59.1651 -59.995 119.9737 -149.1664 90.247 -31.0822 -29.9983 150.0481 -179.9396 60.0156 -59.1024 59.8878 -60.157 -179.275 -58.7214 -178.7663 62.1158 -59.3776 60.6427 179.3876 61.1204 -178.8592 -60.1143 178.4761 -61.5035 57.2414 179.983 -0.6359 0.0145 179.3956 -179.9774 -0.0018 -0.0089 179.9667 -179.9582 -1.8421 -0.0051 178.111 179.959 -0.0315 0.006 -179.9846 -0.0102 179.863 -179.4087 0.4645 -0.0011 -179.9969 -179.9773 0.0269 0.0086 179.5772 -178.2002 1.3684 -0.0102 -179.9675 179.9804 0.0231 0.0003 179.974 -179.8729 0.1008 0.0053 -179.9684 -179.9989 0.0274 -0.013 179.894 -179.5818 0.3252 0.0138 -179.8932 179.9711 0.0641 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 176 198 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 33 33 33 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= 9591 NPrTT= 47990 LenC2= 8028 LenP2D= 25430. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 8.57D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 176 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00106 0.00366 0.00406 0.00494 0.01016 0.01968 0.01974 0.02142 0.02156 0.02156 0.02157 0.02157 0.02158 0.02161 0.02167 0.02177 0.02180 0.02187 0.02188 0.02196 0.02216 0.02261 0.02305 0.02475 0.03713 0.04853 0.04960 0.05219 0.05564 0.05777 0.08411 0.10873 0.11220 0.12074 0.13135 0.13614 0.14876 0.15723 0.15976 0.16000 0.16001 0.16002 0.16013 0.16018 0.16046 0.16101 0.19198 0.21801 0.21949 0.22006 0.22049 0.22259 0.22666 0.22873 0.23213 0.23688 0.24394 0.25733 0.26235 0.30170 0.30502 0.30889 0.33808 0.34000 0.34069 0.34139 0.34268 0.34393 0.34939 0.35229 0.35238 0.35258 0.35260 0.35266 0.35278 0.35284 0.35385 0.35943 0.38459 0.39338 0.42339 0.42361 0.43411 0.43638 0.46042 0.46440 0.46499 0.46736 0.46924 0.47368 0.47527 0.50936 0.54465 RFO step: Lambda=-1.49250617D-07. 1 2 0.00109140 0.00000076 0.00000028 0.00000014 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 3.57198 3.46902 2.78446 2.65742 2.90672 2.89564 2.08928 2.09289 2.08157 2.08758 2.09863 2.09607 2.67522 2.68249 2.67836 2.67878 2.67302 2.06721 2.66591 2.07127 2.67430 2.06745 2.66140 2.06831 2.66918 2.07115 2.67544 2.07077 2.66755 2.07110 2.67850 2.07063 2.06965 2.06912 1.79200 2.05908 1.95400 1.91847 1.92257 1.90213 1.88873 1.87601 1.89056 1.90238 1.89140 1.92589 1.93753 1.91527 1.86754 1.91422 1.91495 1.94056 1.92756 1.89888 2.16389 2.03064 2.08866 2.17073 2.01184 2.10062 2.09116 2.11333 2.07868 2.09559 2.09367 2.09393 2.08045 2.11703 2.08570 2.08930 2.07208 2.12180 2.10682 2.08016 2.09621 2.10250 2.08296 2.09772 2.10978 2.07921 2.09420 2.10397 2.08372 2.09549 2.08164 2.10103 2.10052 2.08225 2.10054 2.10039 -3.13185 -1.03590 1.04774 0.01621 -3.12659 -3.13687 1.03954 -1.04530 -0.00637 3.13405 -3.12134 1.08065 -1.04670 1.04519 -1.03600 3.11983 -1.01885 -3.10004 1.05580 -1.08757 1.00237 3.11216 1.03848 3.12842 -1.04498 3.07354 -1.11971 0.99008 3.14108 0.00283 0.00073 -3.13752 -3.14067 0.00087 -0.00023 3.14131 3.14078 -0.00027 0.00042 -3.14063 -3.14092 -0.00155 -0.00045 3.13892 -0.00047 -3.14088 3.13785 -0.00256 -0.00054 3.14124 3.14110 -0.00030 -0.00007 -3.14132 3.14099 -0.00026 0.00014 3.14076 -3.13917 0.00145 -0.00030 -3.14129 3.14010 -0.00089 0.00081 -3.14139 -3.14098 0.00001 -0.00024 -3.14098 3.14101 0.00026 0.00020 3.14094 -3.14041 0.00033 -0.00001 0.00010 -0.00010 0.00005 0.00003 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00005 -0.00003 0.00003 -0.00001 -0.00004 -0.00002 0.00002 0.00000 -0.00005 0.00001 0.00001 0.00000 0.00003 0.00001 -0.00004 0.00001 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00009 0.00000 -0.00002 0.00000 0.00002 0.00002 -0.00001 -0.00001 -0.00003 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00004 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00006 -0.00008 0.00002 -0.00005 0.00001 0.00003 -0.00002 0.00000 0.00003 -0.00001 0.00001 0.00000 -0.00002 -0.00005 0.00007 -0.00003 0.00000 0.00004 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00000 -0.00012 0.00034 -0.00013 0.00007 0.00002 -0.00010 0.00001 0.00003 0.00007 0.00005 0.00013 0.00006 0.00018 -0.00003 0.00011 0.00005 -0.00008 0.00000 0.00002 0.00003 -0.00006 0.00002 0.00004 0.00000 0.00006 0.00003 -0.00002 0.00003 0.00004 0.00003 0.00000 0.00003 0.00000 0.00000 0.00019 0.00000 -0.00020 -0.00001 0.00010 0.00018 -0.00011 0.00005 -0.00012 0.00010 0.00006 -0.00012 0.00003 0.00005 0.00001 0.00024 0.00007 -0.00016 0.00007 -0.00022 0.00015 -0.00019 0.00004 -0.00002 -0.00006 0.00008 -0.00004 -0.00007 0.00011 -0.00007 -0.00004 0.00010 -0.00005 -0.00033 0.00039 -0.00010 -0.00006 0.00016 0.00003 -0.00005 0.00002 0.00007 -0.00013 0.00006 0.00002 -0.00004 0.00001 0.00005 -0.00008 0.00003 -0.00003 0.00000 0.00003 0.00001 -0.00002 0.00002 0.00102 0.00087 0.00101 -0.00082 -0.00070 0.00013 0.00018 0.00025 -0.00031 -0.00020 -0.00003 -0.00001 -0.00001 -0.00012 -0.00010 -0.00010 -0.00024 -0.00021 -0.00021 0.00009 0.00029 -0.00004 0.00007 0.00028 -0.00006 0.00016 0.00037 0.00003 0.00017 -0.00003 0.00004 -0.00016 -0.00016 -0.00032 -0.00004 -0.00021 0.00011 0.00014 -0.00001 0.00002 -0.00018 -0.00015 -0.00007 -0.00004 0.00005 -0.00008 0.00024 0.00012 -0.00004 -0.00007 0.00012 0.00010 0.00007 0.00005 0.00003 0.00002 0.00010 0.00006 0.00007 0.00003 -0.00013 0.00000 -0.00001 0.00013 0.00013 0.00000 0.00016 0.00002 -0.00004 0.00003 -0.00002 0.00005 -0.00005 -0.00012 -0.00001 -0.00008 -0.00006 0.00010 -0.00025 0.00005 0.00015 0.00017 -0.00001 -0.00004 -0.00002 -0.00004 -0.00003 0.00001 -0.00004 -0.00006 0.00001 -0.00005 -0.00003 -0.00004 0.00005 -0.00002 -0.00008 0.00000 0.00001 0.00000 0.00005 -0.00001 -0.00009 0.00001 0.00002 -0.00001 -0.00005 -0.00001 -0.00001 0.00000 0.00000 0.00009 0.00005 -0.00003 -0.00001 0.00006 -0.00002 -0.00006 -0.00006 0.00003 0.00002 -0.00006 -0.00004 0.00011 0.00025 -0.00019 0.00002 -0.00004 0.00005 -0.00009 -0.00005 -0.00005 0.00010 -0.00016 0.00007 0.00008 -0.00009 -0.00007 0.00016 -0.00003 0.00009 -0.00006 -0.00003 -0.00014 0.00017 -0.00006 -0.00001 0.00007 0.00004 0.00003 -0.00007 -0.00003 -0.00001 0.00004 -0.00004 0.00007 -0.00003 -0.00001 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00006 -0.00005 -0.00001 -0.00044 -0.00053 -0.00036 0.00045 0.00024 0.00037 0.00037 0.00059 0.00021 0.00006 -0.00068 -0.00064 -0.00071 -0.00077 -0.00073 -0.00081 -0.00068 -0.00064 -0.00071 -0.00006 -0.00016 -0.00026 -0.00002 -0.00012 -0.00022 -0.00007 -0.00017 -0.00027 -0.00012 -0.00001 0.00010 0.00021 0.00008 0.00011 -0.00012 -0.00010 -0.00007 0.00005 0.00008 0.00020 0.00015 0.00001 0.00001 -0.00013 -0.00012 0.00010 -0.00023 -0.00001 0.00017 0.00007 0.00014 0.00005 -0.00007 -0.00002 -0.00018 -0.00014 -0.00012 -0.00001 0.00003 0.00013 0.00017 0.00008 -0.00006 -0.00015 -0.00019 -0.00010 -0.00009 0.00000 -0.00004 -0.00004 -0.00008 -0.00009 0.00013 0.00014 0.00003 0.00003 -0.00019 0.00043 -0.00039 0.00012 0.00017 0.00007 0.00000 -0.00001 0.00005 0.00001 0.00010 0.00007 0.00014 -0.00009 0.00012 0.00000 -0.00011 -0.00004 0.00007 0.00001 -0.00014 0.00002 0.00004 0.00000 0.00011 0.00002 -0.00011 0.00004 0.00006 0.00003 -0.00005 0.00002 -0.00001 0.00000 0.00019 0.00009 -0.00014 -0.00003 0.00009 0.00024 -0.00014 -0.00001 -0.00018 0.00012 0.00008 -0.00017 -0.00001 0.00016 0.00026 0.00005 0.00009 -0.00020 0.00012 -0.00031 0.00011 -0.00024 0.00013 -0.00017 0.00001 0.00016 -0.00013 -0.00014 0.00028 -0.00010 0.00006 0.00004 -0.00008 -0.00047 0.00056 -0.00016 -0.00007 0.00023 0.00006 -0.00002 -0.00005 0.00005 -0.00014 0.00009 -0.00002 0.00003 -0.00002 0.00004 -0.00007 0.00003 -0.00002 -0.00002 0.00004 0.00006 -0.00007 0.00001 0.00058 0.00034 0.00065 -0.00037 -0.00046 0.00049 0.00055 0.00084 -0.00010 -0.00013 -0.00070 -0.00064 -0.00072 -0.00089 -0.00082 -0.00090 -0.00091 -0.00085 -0.00093 0.00002 0.00013 -0.00031 0.00005 0.00016 -0.00028 0.00010 0.00020 -0.00023 0.00004 -0.00005 0.00014 0.00005 -0.00007 -0.00022 -0.00016 -0.00031 0.00004 0.00019 0.00007 0.00022 -0.00003 -0.00014 -0.00006 -0.00017 -0.00008 0.00002 0.00001 0.00011 0.00012 0.00000 0.00026 0.00014 0.00000 0.00003 -0.00015 -0.00012 -0.00002 0.00005 0.00009 0.00016 0.00003 0.00008 -0.00007 -0.00002 -0.00006 -0.00010 0.00007 0.00002 -0.00008 -0.00001 -0.00010 -0.00004 0.00008 0.00002 0.00002 -0.00005 3.57179 3.46946 2.78408 2.65754 2.90689 2.89571 2.08928 2.09288 2.08162 2.08760 2.09873 2.09615 2.67536 2.68240 2.67848 2.67878 2.67291 2.06717 2.66598 2.07128 2.67417 2.06747 2.66144 2.06831 2.66929 2.07117 2.67533 2.07081 2.66761 2.07112 2.67845 2.07065 2.06964 2.06912 1.79220 2.05917 1.95385 1.91843 1.92266 1.90236 1.88859 1.87600 1.89038 1.90250 1.89148 1.92571 1.93752 1.91543 1.86780 1.91427 1.91504 1.94036 1.92768 1.89857 2.16400 2.03040 2.08879 2.17056 2.01185 2.10078 2.09103 2.11319 2.07896 2.09549 2.09373 2.09397 2.08037 2.11655 2.08626 2.08914 2.07201 2.12203 2.10688 2.08014 2.09616 2.10255 2.08282 2.09782 2.10976 2.07924 2.09418 2.10401 2.08365 2.09553 2.08162 2.10101 2.10055 2.08231 2.10047 2.10040 -3.13127 -1.03557 1.04839 0.01584 -3.12705 -3.13638 1.04009 -1.04446 -0.00647 3.13392 -3.12205 1.08001 -1.04742 1.04430 -1.03683 3.11893 -1.01976 -3.10089 1.05487 -1.08755 1.00250 3.11185 1.03854 3.12858 -1.04525 3.07364 -1.11950 0.98985 3.14112 0.00278 0.00087 -3.13747 -3.14075 0.00065 -0.00040 3.14101 3.14082 -0.00007 0.00049 -3.14041 -3.14095 -0.00169 -0.00051 3.13876 -0.00054 -3.14086 3.13786 -0.00245 -0.00042 3.14124 3.14136 -0.00016 -0.00007 -3.14129 3.14083 -0.00038 0.00012 3.14081 -3.13908 0.00161 -0.00027 -3.14122 3.14004 -0.00091 0.00075 -3.14149 -3.14092 0.00003 -0.00031 -3.14099 3.14090 0.00023 0.00029 3.14096 -3.14039 0.00028 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000095 0.000021 0.004228 0.001091 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.815628e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 2 2 3 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 4 6 5 7 4 5 18 19 20 21 22 23 8 9 10 11 12 24 13 25 14 26 15 27 16 28 16 29 17 30 17 31 32 33 1.8902 1.8357 1.4735 1.4062 1.5382 1.5323 1.1056 1.1075 1.1015 1.1047 1.1105 1.1092 1.4157 1.4195 1.4173 1.4176 1.4145 1.0939 1.4107 1.0961 1.4152 1.094 1.4083 1.0945 1.4125 1.096 1.4158 1.0958 1.4116 1.096 1.4174 1.0957 1.0952 1.0949 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 4 5 4 4 4 5 5 18 1 1 1 3 3 20 2 2 2 3 3 22 1 1 8 2 2 10 6 6 12 6 6 13 7 7 14 7 7 15 8 8 16 9 9 16 10 10 17 11 11 17 12 12 13 14 14 15 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 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 6 7 5 18 19 18 19 19 3 20 21 20 21 21 3 22 23 22 23 23 8 9 9 10 11 11 12 24 24 13 25 25 14 26 26 15 27 27 16 28 28 16 29 29 17 30 30 17 31 31 13 32 32 15 33 33 102.6741 117.9765 111.9558 109.92 110.1552 108.9838 108.2162 107.4874 108.3209 108.9984 108.369 110.3452 111.0123 109.7371 107.0022 109.6767 109.7187 111.1857 110.4411 108.7979 123.9817 116.347 119.6712 124.3737 115.2698 120.3564 119.8149 121.085 119.0998 120.0685 119.9584 119.9732 119.2012 121.2968 119.502 119.708 118.7216 121.5703 120.7119 119.1843 120.1038 120.4644 119.3451 120.1905 120.8815 119.1297 119.9888 120.5489 119.3881 120.063 119.2692 120.3802 120.3507 119.304 120.3523 120.3436 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 6 6 6 4 4 7 7 7 5 5 5 5 5 18 18 18 19 19 19 4 4 4 18 18 18 19 19 19 1 1 9 9 1 1 8 8 2 2 11 11 2 2 10 10 6 6 24 24 6 6 25 25 7 7 26 26 7 7 27 27 8 8 28 28 9 9 29 29 10 10 30 30 11 11 31 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 4 4 4 6 6 5 5 5 7 7 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 3 20 21 8 9 3 22 23 10 11 1 20 21 1 20 21 1 20 21 2 22 23 2 22 23 2 22 23 12 24 12 24 13 25 13 25 14 26 14 26 15 27 15 27 16 28 16 28 16 29 16 29 17 30 17 30 17 31 17 31 13 32 13 32 12 32 12 32 15 33 15 33 14 33 14 -179.4418 -59.3529 60.0311 0.9286 -179.1405 -179.7294 59.5611 -59.8913 -0.365 179.5679 -178.8398 61.9166 -59.9715 59.885 -59.3587 178.7532 -58.3756 -177.6192 60.4927 -62.3132 57.4316 178.3134 59.5007 179.2455 -59.8727 176.1007 -64.1545 56.7274 179.9707 0.162 0.0419 -179.7667 -179.9474 0.0499 -0.0133 179.984 179.9535 -0.0153 0.0238 -179.9449 -179.9615 -0.0889 -0.0257 179.8469 -0.0268 -179.9593 179.7857 -0.1469 -0.031 179.98 179.9717 -0.0172 -0.0041 -179.9842 179.9652 -0.0149 0.0078 179.9521 -179.8611 0.0832 -0.0172 -179.9829 179.9147 -0.0509 0.0461 -179.9882 -179.965 0.0007 -0.0135 -179.9647 179.9664 0.0152 0.0116 179.9629 -179.9323 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.22489999999988 AuxInfo=1/0/N:17,16,14,15,12,13,3,10,11,8,9,5,4,7,6,2,1/E:(3,4)(5,6)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.3,15.3/rA:33SOCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s1s3;s2s3;s1;s2;s6;s6;s7;s7;s8;s9;s10;s11;s12s13;s14s15;s3;s3;s4;s4;s5;s5;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.559331 0.000000 2.752057 2.395782 0.000000 1.815629 2.882113 1.523663 0.000000 4.136324 1.420705 1.523475 2.514961 0.000000 1.789359 5.452943 4.176757 2.790410 5.302123 0.000000 5.906086 1.370839 3.607628 4.251787 2.378105 6.794616 0.000000 2.758573 5.814892 4.688459 3.246814 5.593068 1.391381 7.137785 0.000000 2.758218 6.236924 5.183482 3.851946 6.306699 1.391392 7.512084 2.415958 0.000000 6.783133 2.386827 4.245989 5.068864 2.775340 7.739625 1.389997 7.932752 8.598386 0.000000 6.606530 2.386778 4.588407 5.100604 3.606731 7.393795 1.389974 7.868091 7.891162 2.415840 0.000000 4.058807 6.866836 6.003700 4.517678 6.799039 2.410016 8.130812 1.394901 2.789811 8.951115 8.767145 0.000000 4.058502 7.227605 6.397685 4.970351 7.397158 2.409949 8.461194 2.789730 1.394855 9.545918 8.787732 2.416075 0.000000 8.132123 3.658712 5.586635 6.435323 4.145036 9.077379 2.407675 9.281092 9.876673 1.394921 2.789749 10.255942 10.797796 0.000000 7.985405 3.658664 5.851124 6.460355 4.742100 8.784365 2.407623 9.225893 9.267489 2.789661 1.394944 10.095780 10.133682 2.415978 0.000000 4.572089 7.507663 6.746680 5.243075 7.612064 2.782731 8.742474 2.415889 2.415997 9.706654 9.193499 1.394808 1.394960 10.973138 10.521919 0.000000 8.660636 4.150809 6.269967 7.030824 4.957072 9.540805 2.779970 9.860487 10.174569 2.415862 2.415903 10.774097 11.062161 1.394817 1.394777 11.342437 0.000000 2.930446 2.645178 1.097595 2.152611 2.145371 4.476849 3.705232 5.254767 5.258554 4.511803 4.428232 6.550498 6.553447 5.743424 5.677996 7.111644 6.239157 0.000000 2.938310 3.338218 1.096688 2.167479 2.147034 4.491394 4.443502 4.906883 5.613877 4.836769 5.520718 6.280206 6.846789 6.158429 6.708992 7.130241 6.980893 1.773680 0.000000 2.394824 2.561569 2.169886 1.094943 2.773122 2.924562 3.878937 3.461353 3.693218 4.906820 4.503070 4.532585 4.711924 6.203786 5.889609 5.064994 6.617390 2.499854 3.079922 0.000000 2.412976 3.241043 2.152575 1.094685 2.745156 2.952382 4.560016 2.905693 4.191151 5.177064 5.555019 4.131243 5.117561 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5.013691 8.824173 7.362396 0.000000 4.942665 9.029024 7.648311 6.346769 8.890658 3.440735 10.244897 3.922912 2.169369 11.254518 10.591350 3.436748 1.095807 12.471204 11.875732 2.183021 12.765570 7.803111 7.796938 6.425309 6.412150 8.987459 9.801597 5.016678 2.495353 11.215512 9.964728 4.348160 0.000000 9.033384 4.660020 6.497096 7.188101 4.966973 9.916466 3.433159 9.465502 11.326250 2.171157 3.920148 10.523178 12.215235 1.095976 3.437235 11.857968 2.177236 6.910992 6.969020 7.030406 7.082268 4.717576 4.727522 8.422524 11.809265 2.487462 5.014367 10.392993 13.287799 0.000000 8.788960 4.552118 6.957173 7.142129 5.870166 9.264040 3.434135 8.637425 10.575101 3.927502 2.167628 9.454196 11.243431 3.436580 1.095730 10.738861 2.183045 6.973580 7.919989 6.375800 7.399306 6.109113 6.105608 7.671785 11.175874 5.021453 2.519170 9.207980 12.279104 4.346538 0.000000 5.767860 8.858027 8.031987 6.526882 8.952462 3.934989 9.847038 3.449512 3.446224 10.835004 10.019085 2.181570 2.184241 11.880815 11.143198 1.095210 12.031963 8.368406 8.380270 6.352779 6.353529 8.865135 9.998663 4.340860 4.349899 10.927490 9.413076 2.516078 2.520238 12.696844 11.445305 0.000000 9.899252 5.329074 7.631458 8.077346 6.225140 10.552895 3.926236 9.940494 11.945949 3.450489 3.445676 10.843070 12.697691 2.180263 2.185392 12.199298 1.094931 7.850880 8.374644 7.581289 8.119185 6.193101 6.195871 8.888065 12.523046 4.344658 4.362839 10.578371 13.772982 2.512697 2.519451 12.944561 0.000000 0.9679279 0.1350520 0.1231350 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= 200 200 200 200 200 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 9591 NPrTT= 47990 LenC2= 7972 LenP2D= 25108. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 9.86D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 198 198 198 198 198 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1053.18657515455 -1053.28233630692 -0.095761152370 -1053.46534909978 -0.183012792867 -1053.46609552263 -0.000746422850 -1053.47918794079 -0.013092418159 -1053.47989784838 -0.000709907591 -1053.47991018622 -0.000012337841 -1053.47991643930 -0.000006253076 -1053.48004135812 -0.000124918822 -1053.48004147449 -0.000000116370 -1053.48004148688 -0.000000012390 -1053.48004159984 -0.000000112956 -1053.48004160508 -0.000000005245 -1053.48004160521 -0.000000000132 -1053.48004160522 -0.000000000003 -1053.48004160522 -0.000000000006 -1053.48004161 16 1.050142074287e+03 -4.790732092825e+03 1.527040647005e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283386. IVT= 153436 IEndB= 153436 NGot= 939524096 MDV= 693937571 LenX= 693937571 LenY= 693893030 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.90469776e-01 6.35573099e-02 -5.36509644e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 16 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.009251869 0.024580148 0.029207065 -0.017428093 -0.022219543 0.016398615 -0.002714369 -0.005960773 0.001727864 0.013754141 -0.008863957 -0.013769627 -0.012777181 0.024116727 -0.000384273 0.006904428 0.002230882 0.000206361 0.000911933 0.004450780 -0.005469879 -0.000637420 0.004231273 -0.014512445 -0.002821566 -0.005573752 0.014439394 0.014437072 0.011342255 -0.013516503 -0.005638388 -0.015119728 0.010916836 -0.001656220 0.000180271 -0.010573645 -0.006974154 -0.006621977 0.004763803 0.006021043 0.003034887 -0.004043323 0.000698549 -0.006798901 0.003582761 -0.009615928 -0.009310349 -0.005186211 0.016645642 -0.003049144 -0.001177511 0.001526740 0.000375449 0.005823151 -0.001282335 0.006713004 -0.001060179 0.003492049 -0.003989864 -0.000196079 -0.001197058 0.000759727 -0.007141318 -0.000516979 0.004354449 -0.009001493 0.008547848 0.001705608 -0.000283722 0.003711985 0.005388876 -0.001080438 0.003881424 0.001602695 0.004774523 -0.005001188 0.004034079 -0.001627500 -0.005928915 -0.000865739 0.002474500 -0.001214462 0.000755302 -0.006464142 -0.002749523 -0.004317318 0.004084107 0.003738150 0.003538829 -0.003812466 0.001328512 -0.004906256 0.003722498 -0.004479430 -0.004201697 -0.002755527 0.006285559 -0.001596244 -0.000065194 0.029207065 0.008377632 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1053.49930826137 -1053.49939465690 -0.000086395527 -1053.49939394551 0.000000711386 -1053.49941183936 -0.000017893852 -1053.49941185305 -0.000000013683 -1053.49941197884 -0.000000125797 -1053.49941210195 -0.000000123105 -1053.49941210345 -0.000000001501 -1053.49941210387 -0.000000000418 -1053.49941210387 -0.000000000005 -1053.49941210387 -0.000000000004 -1053.49941210 11 1.048961959238e+03 -4.750397748535e+03 1.507490542300e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283386. IVT= 153436 IEndB= 153436 NGot= 939524096 MDV= 693937571 LenX= 693937571 LenY= 693893030 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= 22155 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.085121 -18.794235 -9.966703 -9.964678 -9.938016 -9.930440 -9.916709 -9.910823 -9.909304 -9.909115 -9.907519 -9.907309 -9.907112 -9.906694 -9.904583 -9.902816 -9.902490 -7.686463 -5.709835 -5.704649 -5.695641 -0.970316 -0.782045 -0.776082 -0.745422 -0.708506 -0.680215 -0.676231 -0.672577 -0.648158 -0.601858 -0.562323 -0.548156 -0.543278 -0.528000 -0.519855 -0.489129 -0.462204 -0.443639 -0.433348 -0.421557 -0.408114 -0.403817 -0.403253 -0.397628 -0.385496 -0.377156 -0.375012 -0.352208 -0.347030 -0.337601 -0.328588 -0.323227 -0.317236 -0.315948 -0.309216 -0.299819 -0.282045 -0.279198 -0.276734 -0.250223 -0.228969 -0.226160 -0.196314 -0.181380 -0.040322 -0.038042 -0.032393 -0.028011 0.001882 0.028749 0.051029 0.080989 0.093133 0.098770 0.100921 0.104320 0.116582 0.120825 0.131192 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48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 0.74105 1.22734 0.97793 1.00765 1.07595 0.87107 1.78975 1.80288 1.80275 0.21199 0.21038 0.21049 0.59181 0.75464 0.75188 0.33928 0.72303 0.72678 1.13233 0.85936 0.94269 0.91258 1.09790 1.06477 1.26820 0.31112 0.24801 0.44599 1.17426 0.81417 0.72105 0.64465 0.84586 0.90948 0.91713 0.04804 0.14553 0.17167 1.17433 0.81422 0.71978 0.76986 0.79658 0.94114 0.90206 0.11035 0.23413 0.20481 1.17442 0.81414 0.74501 0.63009 0.90890 0.72093 0.95089 0.12268 0.05615 0.17361 1.17446 0.81402 0.74712 0.63312 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0.000015652 0.000000770 -0.000003805 0.000013198 -0.000003958 0.000016308 0.000000277 0.000019864 0.000005918 -0.000002131 0.000011853 -0.000011835 0.000016523 0.000016287 -0.000016681 -0.000019772 0.000012292 0.000017074 -0.000003817 -0.000007051 0.000009769 -0.000047581 0.000003135 0.000036556 -0.000009396 0.000015816 0.000006611 -0.000000712 -0.000006088 -0.000002913 -0.000005454 0.000009914 0.000011471 0.000006118 0.000000388 -0.000002895 -0.000004360 -0.000005084 0.000001758 0.000004059 -0.000001485 0.000000421 0.000000206 0.000004870 -0.000002536 228.22489999999988 AuxInfo=1/0/N:17,16,14,15,12,13,3,10,11,8,9,5,4,7,6,2,1/E:(3,4)(5,6)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.3,15.3/rA:33SOCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s1s3;s2s3;s1;s2;s6;s6;s7;s7;s8;s9;s10;s11;s12s13;s14s15;s3;s3;s4;s4;s5;s5;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000143657 EM64L-G09RevD.01 19-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C15H16OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 228.22489999999988 0 1 AuxInfo=1/0/N:17,16,14,15,12,13,3,10,11,8,9,5,4,7,6,2,1/E:(3,4)(5,6)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.3,15.3/rA:33SOCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s1s3;s2s3;s1;s2;s6;s6;s7;s7;s8;s9;s10;s11;s12s13;s14s15;s3;s3;s4;s4;s5;s5;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8877.inp" -scrdir="/scratch/" chk=000143657-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 000143657 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 32 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000240 0.000052 0.089770 0.030151 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.007807e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1140.4458289868 210 484 210 65 65 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 33 33 33 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.22489999999988 AuxInfo=1/0/N:17,16,14,15,12,13,3,10,11,8,9,5,4,7,6,2,1/E:(3,4)(5,6)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.3,15.3/rA:33SOCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s1s3;s2s3;s1;s2;s6;s6;s7;s7;s8;s9;s10;s11;s12s13;s14s15;s3;s3;s4;s4;s5;s5;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.652848 0.000000 2.786885 2.416507 0.000000 1.890210 2.931811 1.538172 0.000000 4.202054 1.473474 1.532309 2.544883 0.000000 1.835728 5.641568 4.275388 2.909541 5.454392 0.000000 6.025164 1.406247 3.740568 4.242130 2.468341 6.890220 0.000000 2.877337 5.479209 4.645611 3.114771 5.503102 1.415665 6.548997 0.000000 2.774508 6.996037 5.489522 4.243486 6.774066 1.419512 8.271039 2.451259 0.000000 6.915122 2.497381 4.404882 5.087556 2.900663 7.854606 1.417325 7.509156 9.252298 0.000000 6.739743 2.385141 4.790460 5.055440 3.738552 7.395047 1.417552 6.925647 8.739879 2.459472 0.000000 4.177400 6.728224 6.054123 4.519139 6.846309 2.448706 7.692945 1.414501 2.821650 8.655829 7.931097 0.000000 4.106498 8.005056 6.718852 5.355185 7.897956 2.451918 9.195583 2.827141 1.410738 10.196873 9.548243 2.440268 0.000000 8.273147 3.763079 5.811467 6.427589 4.314876 9.115226 2.443090 8.654566 10.523153 1.415180 2.824185 9.711182 11.399354 0.000000 8.123454 3.687845 6.102895 6.398286 4.910479 8.720645 2.443698 8.153105 10.074027 2.831785 1.408350 9.072078 10.822617 2.441355 0.000000 4.672944 7.898076 6.966851 5.476479 7.938155 2.839780 8.949153 2.456961 2.453546 9.939422 9.195763 1.412468 1.415781 11.040495 10.376781 0.000000 8.814167 4.234456 6.542154 6.997583 5.152144 9.510211 2.831306 8.950654 10.903377 2.458870 2.453914 9.908781 11.693815 1.411606 1.417399 11.249420 0.000000 2.953619 2.641715 1.105601 2.178795 2.161602 4.557335 3.978611 5.081863 5.653745 4.798494 4.854194 6.479007 6.932625 6.159746 6.198898 7.294608 6.764802 0.000000 2.943515 3.373907 1.107507 2.183233 2.153031 4.560537 4.588311 5.101343 5.646957 5.007116 5.756188 6.498839 6.931583 6.419320 7.011080 7.304970 7.303921 1.784606 0.000000 2.478276 2.608006 2.181162 1.101519 2.815103 3.069449 3.845409 2.972185 4.430602 4.915123 4.385475 4.291029 5.399080 6.158063 5.743460 5.351676 6.516882 2.516520 3.097743 0.000000 2.471707 3.351265 2.192011 1.104700 2.811123 3.066979 4.473601 2.987059 4.418393 5.116152 5.368174 4.302179 5.390017 6.413887 6.611393 5.351904 7.072261 3.102878 2.540001 1.804321 0.000000 4.536042 2.122830 2.193453 2.794801 1.110546 5.581739 2.757805 5.463110 6.933138 2.844485 4.078827 6.736179 7.968252 4.197857 5.106927 7.891974 5.165172 3.096680 2.535137 3.162905 2.605503 0.000000 4.969390 2.122338 2.182991 3.507663 1.109194 6.391342 2.760192 6.553466 7.653873 2.854081 4.076173 7.916634 8.843105 4.205327 5.105665 8.967263 5.168060 2.505566 2.474171 3.832119 3.818800 1.804849 0.000000 3.062968 4.610216 4.114774 2.600762 4.724535 2.190871 5.582066 1.093923 3.450969 6.510664 5.966452 2.168534 3.920878 7.615588 7.155649 3.439099 7.909085 4.659197 4.690868 2.311415 2.349014 4.610898 5.814469 0.000000 2.867179 7.396459 5.650787 4.624793 7.059840 2.184102 8.737074 3.444887 1.096067 9.700631 9.271674 3.917714 2.176363 11.021464 10.643525 3.445247 11.457649 5.692486 5.674289 4.941906 4.922887 7.310903 7.831610 4.360753 0.000000 6.732979 2.788760 4.117202 4.953409 2.595497 7.791734 2.194710 7.551659 9.169604 1.094047 3.458072 8.754063 10.175016 2.173610 3.925724 9.998507 3.443213 4.640371 4.495675 5.021479 4.884141 2.347700 2.364393 6.594047 9.556323 0.000000 6.362070 2.562864 4.773885 4.847422 4.033702 6.904604 2.167618 6.448036 8.186514 3.440841 1.094505 7.402323 8.949805 3.918456 2.189845 8.608766 3.454832 4.693648 5.829915 4.010964 5.299489 4.510730 4.503787 5.568405 8.723734 4.351301 0.000000 5.047673 6.928568 6.585691 5.057127 7.170695 3.436898 7.729234 2.171164 3.917624 8.654480 7.861892 1.096005 3.436879 9.593349 8.886890 2.179271 9.708267 7.074634 7.102215 4.706792 4.725776 6.964060 8.270934 2.480947 5.013691 8.824173 7.362396 0.000000 4.942665 9.029024 7.648310 6.346770 8.890658 3.440735 10.244897 3.922913 2.169369 11.254518 10.591349 3.436747 1.095806 12.471204 11.875731 2.183021 12.765570 7.803111 7.796938 6.425308 6.412150 8.987458 9.801597 5.016679 2.495353 11.215511 9.964728 4.348161 0.000000 9.033384 4.660020 6.497097 7.188101 4.966973 9.916466 3.433159 9.465502 11.326250 2.171157 3.920149 10.523178 12.215236 1.095976 3.437236 11.857969 2.177236 6.910992 6.969020 7.030407 7.082268 4.717577 4.727523 8.422524 11.809265 2.487463 5.014367 10.392993 13.287799 0.000000 8.788960 4.552118 6.957173 7.142128 5.870166 9.264040 3.434135 8.637425 10.575101 3.927502 2.167628 9.454196 11.243431 3.436580 1.095730 10.738861 2.183044 6.973579 7.919988 6.375800 7.399305 6.109113 6.105608 7.671785 11.175874 5.021453 2.519170 9.207979 12.279103 4.346538 0.000000 5.767860 8.858027 8.031987 6.526883 8.952462 3.934990 9.847038 3.449512 3.446224 10.835004 10.019085 2.181569 2.184241 11.880815 11.143198 1.095210 12.031963 8.368407 8.380270 6.352779 6.353529 8.865135 9.998663 4.340860 4.349899 10.927490 9.413076 2.516078 2.520238 12.696844 11.445305 0.000000 9.899252 5.329074 7.631459 8.077346 6.225140 10.552895 3.926236 9.940494 11.945949 3.450489 3.445676 10.843070 12.697691 2.180263 2.185393 12.199298 1.094931 7.850880 8.374644 7.581290 8.119185 6.193102 6.195872 8.888066 12.523046 4.344659 4.362840 10.578371 13.772982 2.512697 2.519451 12.944561 0.000000 C15H16OS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.22489999999988 AuxInfo=1/0/N:17,16,14,15,12,13,3,10,11,8,9,5,4,7,6,2,1/E:(3,4)(5,6)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.3,15.3/rA:33SOCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s1s3;s2s3;s1;s2;s6;s6;s7;s7;s8;s9;s10;s11;s12s13;s14s15;s3;s3;s4;s4;s5;s5;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9679279 0.1350520 0.1231350 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= 9591 NPrTT= 47990 LenC2= 7972 LenP2D= 25108. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 9.86D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 198 198 198 198 198 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1053.20495353448 -1053.28231801109 -0.077364476610 -1053.47593903120 -0.193621020117 -1053.47786376116 -0.001924729952 -1053.49814193222 -0.020278171067 -1053.49933750067 -0.001195568440 -1053.49936233628 -0.000024835620 -1053.49937464491 -0.000012308628 -1053.49941759145 -0.000042946539 -1053.49941764513 -0.000000053680 -1053.49941781993 -0.000000174796 -1053.49941799084 -0.000000170914 -1053.49941800758 -0.000000016733 -1053.49941800780 -0.000000000230 -1053.49941800789 -0.000000000084 -1053.49941800789 -0.000000000001 -1053.49941801 16 1.048961855782e+03 -4.750397436565e+03 1.507490333788e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=250283734. IVT= 153784 IEndB= 153784 NGot= 939524096 MDV= 693937223 LenX= 693937223 LenY= 693892682 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= 22155 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523552 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=250139821. 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 9.43D-15 1.00D-09 XBig12= 4.13D+02 9.29D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 9.43D-15 1.00D-09 XBig12= 9.82D+01 1.30D+00. 99 vectors produced by pass 2 Test12= 9.43D-15 1.00D-09 XBig12= 4.48D-01 7.19D-02. 99 vectors produced by pass 3 Test12= 9.43D-15 1.00D-09 XBig12= 1.01D-04 7.17D-04. 64 vectors produced by pass 4 Test12= 9.43D-15 1.00D-09 XBig12= 2.88D-08 2.14D-05. 6 vectors produced by pass 5 Test12= 9.43D-15 1.00D-09 XBig12= 2.32D-12 1.55D-07. 3 vectors produced by pass 6 Test12= 9.43D-15 1.00D-09 XBig12= 8.45D-16 2.43D-09. InvSVY: IOpt=1 It= 1 EMax= 7.08D-15 Solved reduced A of dimension 469 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 180.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 253.678 0.071 176.365 17.026 -2.348 112.244 411.642 9.329 345.340 50.040 -2.934 207.727 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1769.900S 2017-07-19T09:19:13.000+02:00 -88.08512 -18.79423 -9.96670 -9.96468 -9.93802 -9.93044 -9.91671 -9.91083 -9.90931 -9.90912 -9.90752 -9.90732 -9.90712 -9.90670 -9.90458 -9.90281 -9.90250 -7.68647 -5.70984 -5.70465 -5.69564 -0.97032 -0.78204 -0.77608 -0.74542 -0.70851 -0.68022 -0.67623 -0.67258 -0.64816 -0.60186 -0.56233 -0.54816 -0.54328 -0.52800 -0.51986 -0.48913 -0.46220 -0.44364 -0.43335 -0.42156 -0.40811 -0.40382 -0.40326 -0.39763 -0.38550 -0.37716 -0.37502 -0.35221 -0.34703 -0.33760 -0.32859 -0.32323 -0.31724 -0.31595 -0.30922 -0.29982 -0.28205 -0.27920 -0.27673 -0.25023 -0.22897 -0.22616 -0.19631 -0.18138 -0.04032 -0.03805 -0.03240 -0.02801 0.00188 0.02875 0.05103 0.08099 0.09313 0.09877 0.10092 0.10432 0.11658 0.12082 0.13118 0.13376 0.14055 0.14136 0.14489 0.15061 0.15247 0.15864 0.16053 0.17473 0.17762 0.18591 0.20551 0.21111 0.21272 0.22064 0.22831 0.23538 0.25566 0.26228 0.26748 0.26991 0.27322 0.27736 0.28917 0.29388 0.30165 0.30464 0.31330 0.33069 0.33375 0.33947 0.34459 0.35652 0.35818 0.36188 0.36428 0.36738 0.37493 0.37572 0.38451 0.39513 0.40015 0.40393 0.40599 0.41082 0.41699 0.42128 0.42861 0.42942 0.43300 0.43946 0.44475 0.45765 0.47139 0.47542 0.47750 0.48575 0.49460 0.52477 0.55670 0.59105 0.59663 0.59999 0.61631 0.61872 0.61966 0.63265 0.65011 0.65441 0.65869 0.68564 0.70630 0.74216 0.77110 0.81194 0.82802 0.86072 0.86683 0.87967 0.90444 0.91208 0.92821 0.93278 0.93623 0.95595 0.96106 0.97910 0.99487 1.00473 1.02190 1.03771 1.07562 1.08253 1.09752 1.11415 1.13068 1.14284 1.17217 1.17659 1.21729 1.23044 1.28579 1.29186 1.29967 1.31655 1.39371 1.47670 1.48469 1.80258 5.13547 5.16361 5.30646 7.46671 22.27571 22.28407 22.48592 22.52743 22.54828 22.55012 22.55179 22.57798 22.62863 22.63989 22.65073 22.66924 22.67514 22.76743 22.77353 41.56387 191.72591 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 S O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.183440 -0.282982 -0.391814 -0.667262 -0.296914 -0.145775 0.371917 -0.172591 -0.253465 -0.350175 -0.380091 -0.247912 -0.212958 -0.222949 -0.197178 -0.241708 -0.256636 0.237831 0.214462 0.290777 0.251339 0.202495 0.223219 0.246132 0.240134 0.247368 0.249621 0.225390 0.227323 0.223573 0.227927 0.228997 0.228465 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 O C C C C C C C C C C C C C C C 0.183440 -0.282982 0.060480 -0.125146 0.128800 -0.145775 0.371917 0.073541 -0.013331 -0.102807 -0.130470 -0.022521 0.014365 0.000623 0.030749 -0.012711 -0.028171 0.00000 5.11895422e-01 -5.89023281e-02 5.85095595e-01 2.53677938e+02 7.13013604e-02 1.76364615e+02 1.70258361e+01 -2.34773147e+00 1.12244337e+02 -0.0027 -0.0020 -0.0017 2.0443 3.7581 12.2085 17.2322 23.2833 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