Gaussian 09 GINC-KIMIK2122 CBGUSER 000005319 EM64L-G09RevD.01 14-Apr-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 264.21569999999986 0 1 AuxInfo=1/0/N:19,17,18,15,16,13,14,8,9,11,12,7,10,6,5,4,2,3,1/E:(2,3)(4,5)(6,7)(8,9)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1/rA:31SO1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;;s1;;s1;s7;s7;s4s5;s10;s6;s8s12;s9s12;s11;s11;s15;s16;s17s18;s5;s8;s9;s13;s14;s15;s16;s17;s18;s19;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31526.inp" -scrdir="/scratch/" chk=000005319.chk nprocshared=8 mem=21GB #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 000005319 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 16 16 16 14 14 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 31.9720718 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 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 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 1 1 1 1 4 5 5 6 6 6 7 7 8 8 9 9 10 11 11 12 12 13 14 15 15 16 16 17 17 18 18 19 2 3 5 7 10 10 20 12 30 31 8 9 13 21 14 22 11 15 16 13 14 23 24 17 25 18 26 19 27 19 28 29 1.4501 1.4501 1.7147 1.7674 1.2404 1.4447 1.0274 1.4104 1.0113 1.0113 1.3843 1.3843 1.3949 1.0855 1.3949 1.0856 1.4541 1.3949 1.395 1.3949 1.3949 1.087 1.087 1.3949 1.087 1.3948 1.0862 1.395 1.0861 1.3948 1.0862 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 5 1 1 10 12 12 30 1 1 8 7 7 13 7 7 14 4 4 5 10 10 15 6 6 13 8 8 12 9 9 12 11 11 17 11 11 18 15 15 19 16 16 19 17 17 18 1 1 1 1 1 1 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 18 18 18 19 19 19 3 5 7 5 7 7 10 20 20 30 31 31 8 9 9 13 21 21 14 22 22 5 11 11 15 16 16 13 14 14 12 23 23 12 24 24 17 25 25 18 26 26 19 27 27 19 28 28 18 29 29 120.5494 109.2164 108.1777 109.2252 106.7861 101.1076 125.5964 115.1506 118.8438 120.0372 120.0267 119.935 119.2317 119.2389 121.5294 119.2336 121.8736 118.8924 119.2423 121.9059 118.8498 121.3023 121.9459 116.7514 120.0101 119.9939 119.9961 120.0422 119.9607 119.997 120.0037 119.3118 120.6844 119.9939 119.3108 120.6951 119.9977 121.0733 118.9285 120.0019 122.3006 117.6711 120.0034 120.0132 119.9833 120.0074 120.0265 119.9648 119.9935 119.9989 120.0075 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 7 7 2 2 3 3 5 5 1 1 20 20 30 30 31 31 1 1 9 9 1 1 8 8 7 7 21 21 7 7 22 22 4 4 5 5 10 10 16 16 10 10 15 15 6 6 14 14 6 6 13 13 11 11 25 25 11 11 26 26 15 15 27 27 16 16 28 28 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 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 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 5 5 5 5 5 5 7 7 7 7 7 7 10 10 10 10 12 12 12 12 8 8 8 8 9 9 9 9 13 13 13 13 14 14 14 14 11 11 11 11 15 15 15 15 16 16 16 16 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 10 20 10 20 10 20 8 9 8 9 8 9 4 11 4 11 13 14 13 14 13 21 13 21 14 22 14 22 12 23 12 23 12 24 12 24 15 16 15 16 17 25 17 25 18 26 18 26 8 23 8 23 9 24 9 24 19 27 19 27 19 28 19 28 18 29 18 29 17 29 17 29 30.8951 -141.6372 164.6533 -7.879 -83.0029 104.4647 -24.6812 155.3937 -155.8165 24.2584 89.9959 -89.9292 0.2404 -179.9925 172.5218 -7.7111 -179.8513 0.2222 -0.2267 179.8467 -179.9306 -0.1707 -0.0073 179.7526 179.9471 0.4645 0.0238 -179.4588 -0.0118 179.9598 -179.779 0.1927 -0.0211 -179.909 179.4774 -0.4105 -27.2167 152.758 153.0178 -27.0075 179.983 -0.2557 0.0083 179.7697 -179.9733 -1.8907 0.0013 178.0839 -179.9123 0.1164 0.0142 -179.9571 179.929 -0.1847 0.0024 179.8887 -0.0139 179.9645 -179.7804 0.198 -0.0054 179.5658 -178.1754 1.3958 0.0099 -179.8881 -179.9685 0.1335 -0.0002 179.8977 -179.5717 0.3263 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 165 186 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 31 31 31 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= 10153 NPrTT= 51794 LenC2= 8801 LenP2D= 28049. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 5.42D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 165 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00404 0.00810 0.00891 0.01332 0.01554 0.01554 0.01571 0.01812 0.01950 0.01988 0.02149 0.02154 0.02156 0.02156 0.02156 0.02156 0.02156 0.02157 0.02163 0.02173 0.02191 0.02215 0.02234 0.02255 0.02313 0.04844 0.09380 0.11076 0.13540 0.14910 0.15499 0.15985 0.15998 0.15999 0.16000 0.16000 0.16000 0.16000 0.16007 0.16061 0.16228 0.18415 0.20761 0.21984 0.22009 0.22049 0.22709 0.23476 0.23723 0.24076 0.24809 0.25001 0.25407 0.26866 0.28343 0.29397 0.30871 0.35154 0.35161 0.35172 0.35253 0.35277 0.35300 0.35321 0.35345 0.35499 0.37915 0.38370 0.42237 0.42501 0.42649 0.42983 0.43514 0.43905 0.45753 0.45762 0.46462 0.46471 0.46480 0.46614 0.46908 0.47654 0.48161 0.49787 0.59783 0.87212 0.96242 RFO step: Lambda=-9.42397501D-07. 1 2 3 0.00192787 0.00000318 0.00000000 0.00000681 0.00000667 0.00000667 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 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 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 3.05240 3.07723 3.54141 3.50987 2.39689 2.62911 1.93936 2.62320 1.92019 1.92025 2.65976 2.66018 2.65230 2.06576 2.65371 2.06871 2.84862 2.68051 2.68277 2.70276 2.70178 2.07066 2.07093 2.66453 2.06897 2.66792 2.07201 2.67463 2.06996 2.67282 2.06994 2.07046 2.11034 1.91246 1.93394 1.73654 1.90658 1.83655 2.14578 1.93543 2.16523 2.11160 2.11005 2.06153 2.08207 2.04836 2.15163 2.06022 2.10151 2.12130 2.06403 2.09881 2.12014 2.12692 2.13823 2.01799 2.04554 2.15128 2.08623 2.10063 2.10170 2.08085 2.10696 2.08556 2.09064 2.10266 2.08869 2.09182 2.09830 2.06489 2.11999 2.09642 2.10621 2.07980 2.09637 2.09178 2.09503 2.09669 2.09123 2.09524 2.09220 2.09631 2.09465 0.98440 -1.87941 -3.06900 0.35038 -1.09564 2.32374 -0.55136 2.54107 -2.91837 0.17406 1.51429 -1.67647 0.09213 -3.05876 2.91932 -0.23157 3.13848 0.00036 -0.00093 -3.13905 3.09191 -0.06811 0.00255 3.12571 -3.09453 0.02542 -0.00423 3.11573 0.00208 3.13602 -3.12087 0.01307 0.00127 3.13667 -3.11841 0.01699 -0.35153 2.77292 2.79942 -0.35931 -3.14026 0.00480 0.01780 -3.12032 -3.13707 -0.03744 -0.01300 3.08663 3.14018 0.00626 -0.00484 -3.13876 3.14128 0.00589 0.00311 -3.13227 -0.00802 3.13440 3.12999 -0.01077 -0.00158 3.13247 -3.10184 0.03221 -0.00666 -3.14014 3.13410 0.00061 0.01145 -3.13824 -3.12259 0.01091 0.00020 -0.00002 0.00026 0.00013 -0.00014 -0.00006 -0.00003 0.00001 -0.00001 0.00000 -0.00007 -0.00016 -0.00001 -0.00005 -0.00001 -0.00002 0.00018 -0.00004 -0.00009 -0.00007 -0.00007 -0.00001 -0.00001 -0.00003 -0.00003 -0.00002 -0.00003 -0.00005 -0.00002 -0.00009 -0.00001 -0.00003 0.00005 -0.00001 -0.00005 0.00000 0.00000 0.00001 0.00008 -0.00008 0.00001 0.00002 0.00002 -0.00003 -0.00010 0.00000 0.00009 -0.00007 0.00004 0.00003 -0.00003 0.00003 0.00000 -0.00002 -0.00016 0.00018 -0.00014 0.00015 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00002 -0.00003 -0.00001 0.00004 -0.00003 0.00000 -0.00003 0.00003 0.00001 0.00007 -0.00008 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00002 -0.00002 -0.00007 -0.00008 -0.00002 -0.00003 -0.00001 -0.00002 0.00003 0.00004 0.00000 0.00001 0.00000 0.00001 0.00002 -0.00005 0.00001 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00007 0.00007 0.00002 0.00001 0.00002 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 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 -0.00028 -0.00032 -0.00027 0.00030 -0.00007 -0.00002 0.00002 -0.00015 0.00001 0.00001 0.00008 0.00006 -0.00014 0.00007 -0.00013 0.00004 0.00033 0.00014 0.00011 0.00014 0.00018 0.00000 0.00000 -0.00006 0.00003 -0.00013 0.00009 -0.00004 0.00001 0.00005 -0.00001 -0.00001 -0.00003 -0.00005 -0.00045 0.00053 0.00026 -0.00023 0.00056 -0.00009 -0.00042 0.00006 0.00004 -0.00010 -0.00019 0.00021 -0.00002 0.00008 -0.00010 0.00002 -0.00004 -0.00001 0.00005 -0.00005 0.00006 -0.00001 -0.00018 0.00031 -0.00013 0.00005 0.00003 -0.00008 -0.00003 0.00000 0.00003 0.00008 -0.00007 -0.00001 0.00010 -0.00011 0.00001 0.00001 0.00003 -0.00003 -0.00005 0.00000 0.00005 0.00005 -0.00010 0.00005 0.00000 -0.00002 0.00002 -0.00255 -0.00320 -0.00229 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0.00006 0.00020 -0.00010 0.00005 0.00005 -0.00002 -0.00061 0.00062 -0.00056 0.00057 -0.00001 0.00004 -0.00005 0.00001 0.00010 0.00014 -0.00024 -0.00002 0.00028 -0.00026 -0.00002 -0.00025 0.00026 0.00002 0.00033 -0.00036 0.00003 -0.00001 -0.00002 0.00003 0.00009 -0.00012 -0.00006 0.00017 -0.00012 -0.00208 0.00060 -0.00188 0.00080 -0.00185 0.00084 0.00095 0.00111 0.00035 0.00052 0.00067 0.00084 0.00191 0.00092 -0.00124 -0.00222 0.00012 -0.00012 0.00011 -0.00013 0.00021 0.00027 0.00004 0.00010 -0.00011 -0.00011 0.00004 0.00005 -0.00014 0.00002 -0.00020 -0.00004 -0.00002 0.00001 -0.00002 0.00001 0.00433 0.00443 0.00532 0.00543 0.00061 0.00005 0.00050 -0.00006 -0.00045 -0.00075 -0.00035 -0.00065 -0.00007 -0.00024 0.00016 0.00000 0.00015 0.00012 -0.00008 -0.00011 -0.00035 -0.00032 0.00023 0.00026 0.00004 -0.00023 0.00032 0.00005 0.00003 0.00013 0.00000 0.00010 0.00012 0.00002 0.00039 0.00029 -0.00002 -0.00022 0.00077 0.00040 -0.00011 -0.00008 0.00002 -0.00014 0.00001 0.00002 -0.00008 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-0.00096 -0.00057 -0.00052 -0.00023 -0.00015 0.00002 0.00011 0.00022 0.00006 -0.00004 -0.00020 -0.00032 -0.00029 0.00022 0.00025 0.00026 0.00011 0.00019 0.00004 0.00000 -0.00001 -0.00003 -0.00004 0.00003 0.00004 0.00018 0.00019 3.05237 3.07701 3.54219 3.51028 2.39678 2.62903 1.93938 2.62306 1.92020 1.92026 2.65967 2.66001 2.65220 2.06570 2.65359 2.06867 2.84923 2.68055 2.68267 2.70278 2.70180 2.07064 2.07094 2.66445 2.06894 2.66779 2.07197 2.67451 2.06991 2.67270 2.06992 2.07040 2.11062 1.91236 1.93348 1.73685 1.90704 1.83598 2.14600 1.93491 2.16499 2.11178 2.11021 2.06120 2.08158 2.04863 2.15189 2.06004 2.10147 2.12152 2.06389 2.09885 2.12024 2.12685 2.13768 2.01860 2.04480 2.15217 2.08609 2.10072 2.10168 2.08079 2.10703 2.08569 2.09044 2.10272 2.08890 2.09155 2.09838 2.06453 2.12027 2.09646 2.10657 2.07941 2.09636 2.09177 2.09506 2.09678 2.09122 2.09516 2.09214 2.09646 2.09455 0.97976 -1.88200 -3.07317 0.34825 -1.09937 2.32205 -0.54969 2.54338 -2.91710 0.17596 1.51528 -1.67484 0.09432 -3.05846 2.91917 -0.23361 3.13860 0.00021 -0.00080 -3.13918 3.09274 -0.06734 0.00271 3.12581 -3.09535 0.02483 -0.00440 3.11577 0.00200 3.13585 -3.12088 0.01297 0.00138 3.13694 -3.11852 0.01704 -0.34869 2.77621 2.80416 -0.35413 -3.13922 0.00532 0.01840 -3.12024 -3.13809 -0.03840 -0.01357 3.08612 3.13994 0.00612 -0.00482 -3.13865 3.14149 0.00595 0.00307 -3.13247 -0.00834 3.13411 3.13021 -0.01052 -0.00132 3.13258 -3.10166 0.03224 -0.00666 -3.14016 3.13408 0.00057 0.01148 -3.13820 -3.12241 0.01110 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000259 0.000054 0.007121 0.001929 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.607189e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 1 4 5 5 6 6 6 7 7 8 8 9 9 10 11 11 12 12 13 14 15 15 16 16 17 17 18 18 19 2 3 5 7 10 10 20 12 30 31 8 9 13 21 14 22 11 15 16 13 14 23 24 17 25 18 26 19 27 19 28 29 1.6153 1.6284 1.874 1.8573 1.2684 1.3913 1.0263 1.3881 1.0161 1.0162 1.4075 1.4077 1.4035 1.0932 1.4043 1.0947 1.5074 1.4185 1.4197 1.4302 1.4297 1.0957 1.0959 1.41 1.0949 1.4118 1.0965 1.4154 1.0954 1.4144 1.0954 1.0956 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0003|-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 = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 2 2 2 3 3 5 1 1 10 12 12 30 1 1 8 7 7 13 7 7 14 4 4 5 10 10 15 6 6 13 8 8 12 9 9 12 11 11 17 11 11 18 15 15 19 16 16 19 17 17 18 1 1 1 1 1 1 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 18 18 18 19 19 19 3 5 7 5 7 7 10 20 20 30 31 31 8 9 9 13 21 21 14 22 22 5 11 11 15 16 16 13 14 14 12 23 23 12 24 24 17 25 25 18 26 26 19 27 27 19 28 28 18 29 29 120.9137 109.5758 110.8066 99.4962 109.2391 105.2265 122.9443 110.8918 124.0587 120.986 120.897 118.1169 119.2941 117.3624 123.2794 118.0419 120.4078 121.5416 118.2603 120.2528 121.475 121.8637 122.5117 115.6223 117.2009 123.2595 119.5324 120.3571 120.4185 119.2242 120.72 119.4937 119.7849 120.4735 119.6731 119.8524 120.2235 118.3095 121.4667 120.1162 120.677 119.1639 120.1132 119.8502 120.0366 120.1318 119.8187 120.0482 119.8742 120.1097 120.0145 -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 = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 2 2 3 3 7 7 2 2 3 3 5 5 1 1 20 20 30 30 31 31 1 1 9 9 1 1 8 8 7 7 21 21 7 7 22 22 4 4 5 5 10 10 16 16 10 10 15 15 6 6 14 14 6 6 13 13 11 11 25 25 11 11 26 26 15 15 27 27 16 16 28 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 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 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 5 5 5 5 5 5 7 7 7 7 7 7 10 10 10 10 12 12 12 12 8 8 8 8 9 9 9 9 13 13 13 13 14 14 14 14 11 11 11 11 15 15 15 15 16 16 16 16 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 10 20 10 20 10 20 8 9 8 9 8 9 4 11 4 11 13 14 13 14 13 21 13 21 14 22 14 22 12 23 12 23 12 24 12 24 15 16 15 16 17 25 17 25 18 26 18 26 8 23 8 23 9 24 9 24 19 27 19 27 19 28 19 28 18 29 18 29 17 29 17 56.4017 -107.6823 -175.8407 20.0754 -62.7757 133.1403 -31.5906 145.5927 -167.2105 9.9728 86.7623 -96.0544 5.2785 -175.2542 167.2647 -13.268 179.8219 0.0206 -0.053 -179.8543 177.1536 -3.9023 0.146 179.0902 -177.3038 1.4566 -0.2423 178.5181 0.1191 179.6805 -178.8125 0.7489 0.073 179.7179 -178.6716 0.9734 -20.1414 158.8768 160.3952 -20.5867 -179.9235 0.2753 1.0201 -178.7811 -179.7411 -2.1452 -0.7448 176.8511 179.9189 0.3588 -0.2775 -179.8376 179.9818 0.3375 0.1783 -179.466 -0.4596 179.5881 179.3352 -0.6171 -0.0904 179.4776 -177.7226 1.8454 -0.3814 -179.917 179.5708 0.0352 0.656 -179.8079 -178.911 -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 = -0.0001|-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 = 0.0001|-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 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 0 264.21569999999986 AuxInfo=1/0/N:19,17,18,15,16,13,14,8,9,11,12,7,10,6,5,4,2,3,1/E:(2,3)(4,5)(6,7)(8,9)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1/rA:31SO1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;;s1;;s1;s7;s7;s4s5;s10;s6;s8s12;s9s12;s11;s11;s15;s16;s17s18;s5;s8;s9;s13;s14;s15;s16;s17;s18;s19;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.450148 0.000000 1.450119 2.518629 0.000000 3.105297 2.878366 4.454224 0.000000 1.714679 2.584545 2.584663 2.342617 0.000000 5.946244 6.545650 6.514731 6.811138 6.497594 0.000000 1.767413 2.612626 2.589780 3.630672 2.689155 4.178831 0.000000 2.725724 2.952738 3.826073 3.477690 3.461748 3.705539 1.384289 0.000000 2.725811 3.843186 2.919212 4.815800 3.461148 3.704838 1.384275 2.415908 0.000000 2.812682 3.113341 3.944232 1.240387 1.444717 6.887991 3.504126 3.773990 4.457619 0.000000 4.104129 4.530156 5.027047 2.358287 2.468334 7.744800 4.720707 5.019525 5.454079 1.454069 0.000000 4.535853 5.175302 5.145800 5.592024 5.147990 1.410391 2.768441 2.416059 2.415970 5.627066 6.583621 0.000000 4.023897 4.329488 4.956927 4.601934 4.654295 2.429996 2.397469 1.394857 2.789634 4.896871 5.981226 1.394915 0.000000 4.024042 4.979610 4.295821 5.681385 4.654051 2.429007 2.397586 2.789823 1.394882 5.441461 6.350602 1.394926 2.416037 0.000000 5.237842 5.376905 6.229542 2.861968 3.708402 8.804449 5.911099 6.015525 6.756129 2.467609 1.394932 7.696121 6.956528 7.606350 0.000000 4.554463 5.333326 5.193838 3.565383 2.862917 7.770945 5.014712 5.534467 5.407570 2.467439 1.394968 6.676753 6.355291 6.245399 2.416076 0.000000 6.474820 6.724567 7.351549 4.239084 4.849119 9.770338 7.103355 7.253331 7.812590 3.746586 2.416019 8.737865 8.100932 8.605598 1.394878 2.789724 0.000000 5.935595 6.689738 6.497265 4.742373 4.237694 8.850236 6.376767 6.859534 6.680762 3.746430 2.416025 7.854770 7.590764 7.429925 2.789786 1.394792 2.415971 0.000000 6.769236 7.289857 7.466597 5.012029 5.061394 9.790992 7.302015 7.618718 7.780146 4.243942 2.789873 8.808177 8.380855 8.528193 2.416154 2.415952 1.395008 1.394806 0.000000 2.343723 3.412719 2.669769 3.241240 1.027388 6.962731 3.299630 4.270501 3.725715 2.138888 2.629303 5.646571 5.365208 4.942790 3.931616 2.555949 4.860045 3.833510 4.820775 0.000000 2.888050 2.603628 4.185834 2.915964 3.541037 4.569657 2.163708 1.085536 3.406945 3.543229 4.858228 3.392166 2.141775 3.875208 5.660824 5.628277 6.968598 6.942073 7.525691 4.491610 0.000000 2.888805 4.195451 2.569010 5.321416 3.538290 4.568314 2.164060 3.407181 1.085574 4.752911 5.630485 3.391839 3.875027 2.141369 6.993395 5.399762 7.972811 6.619333 7.811541 3.517808 4.317074 0.000000 4.873257 4.940674 5.914005 4.949782 5.437687 2.671103 3.379897 2.147535 3.876621 5.449456 6.498776 2.162187 1.087044 3.405726 7.317562 6.990385 8.455175 8.173518 8.838566 6.223355 2.451530 4.962050 0.000000 4.873360 5.933906 4.904954 6.656205 5.436861 2.669682 3.379978 3.876814 2.147552 6.303785 7.096008 2.162314 3.405800 1.087050 8.391878 6.810503 9.301713 7.904454 9.085713 5.563568 4.962236 2.450862 4.311834 0.000000 5.368188 5.211073 6.474836 2.634784 4.058294 9.041621 6.096690 6.034250 7.108109 2.703209 2.166232 7.923780 7.020531 7.962751 1.086982 3.408255 2.143374 3.876626 3.393864 4.483369 5.494681 7.441475 7.271251 8.834886 0.000000 4.134022 5.159314 4.589629 3.892492 2.587906 7.141494 4.448568 5.154447 4.613724 2.723964 2.178297 6.046031 5.914739 5.450271 3.415118 1.086165 3.874939 2.128917 3.383778 2.074039 5.445789 4.492659 6.669002 5.919878 4.329098 0.000000 7.374285 7.480806 8.294190 4.922292 5.804106 10.645658 8.032683 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AuxInfo=1/0/N:19,17,18,15,16,13,14,8,9,11,12,7,10,6,5,4,2,3,1/E:(2,3)(4,5)(6,7)(8,9)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1/rA:31SO1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;;s1;;s1;s7;s7;s4s5;s10;s6;s8s12;s9s12;s11;s11;s15;s16;s17s18;s5;s8;s9;s13;s14;s15;s16;s17;s18;s19;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.615259 0.000000 1.628398 2.821939 0.000000 3.121886 3.313324 4.572719 0.000000 1.874035 2.854736 2.677804 2.325411 0.000000 6.040019 6.775716 6.729574 6.371409 6.826085 0.000000 1.857346 2.861844 2.845104 3.336343 2.964806 4.184016 0.000000 2.826471 3.219021 4.129608 3.106946 3.708972 3.727823 1.407483 0.000000 2.799073 4.053711 3.063957 4.517782 3.780071 3.726635 1.407709 2.477306 0.000000 2.878095 3.431230 4.011120 1.268380 1.391267 6.926777 3.519260 3.774921 4.503921 0.000000 4.237785 4.805938 5.097506 2.436474 2.453935 8.065526 4.917795 5.189560 5.735856 1.507427 0.000000 4.652044 5.433080 5.390855 5.191043 5.492988 1.388138 2.795879 2.463015 2.460185 5.682883 6.900645 0.000000 4.125988 4.580969 5.240353 4.186746 4.939586 2.445257 2.410046 1.403539 2.840428 4.916289 6.214810 1.430242 0.000000 4.109755 5.201424 4.455231 5.315238 4.994304 2.445553 2.413629 2.845563 1.404281 5.494526 6.676271 1.429721 2.467062 0.000000 5.343673 5.617665 6.376864 2.872902 3.708182 8.773788 5.921270 5.907184 6.857895 2.497841 1.418467 7.694265 6.852678 7.684220 0.000000 4.788496 5.624620 5.227967 3.705342 2.921171 8.681198 5.547885 6.087817 6.095314 2.575867 1.419659 7.529468 7.070016 7.076651 2.452078 0.000000 6.627029 6.949069 7.514420 4.274569 4.885277 9.957918 7.237157 7.269183 8.079653 3.806038 2.452288 8.931353 8.157335 8.884162 1.410007 2.828134 0.000000 6.190631 6.957431 6.571143 4.873118 4.320945 9.874980 6.935885 7.416727 7.444098 3.858696 2.453555 8.788923 8.339927 8.364085 2.827296 1.411802 2.449082 0.000000 6.988731 7.533169 7.600207 5.104133 5.133600 10.465704 7.678429 7.934838 8.339134 4.340171 2.834141 9.427578 8.827144 9.190578 2.448230 2.449183 1.415355 1.414397 0.000000 2.436578 3.443395 2.626689 3.258287 1.026265 7.602903 3.731209 4.645613 4.321098 2.141986 2.678443 6.274017 5.852672 5.600851 4.021786 2.669521 5.000020 3.997812 4.992488 0.000000 2.949558 2.849341 4.477222 2.580415 3.674533 4.625381 2.175665 1.093154 3.458771 3.491802 4.913171 3.463061 2.184063 3.938292 5.441647 5.996774 6.836742 7.286427 7.651001 4.668616 0.000000 2.899822 4.321822 2.558638 5.068066 3.814749 4.626559 2.175509 3.459015 1.094714 4.791843 5.907189 3.461993 3.934587 2.185342 7.158179 6.037642 8.306585 7.364428 8.400071 4.100987 4.346533 0.000000 4.990375 5.205045 6.226470 4.554126 5.711801 2.687461 3.406869 2.164463 3.936161 5.476237 6.719037 2.191626 1.095744 3.460792 7.158576 7.696883 8.446051 8.905565 9.243944 6.677580 2.514980 5.030318 0.000000 4.965682 6.149078 5.026965 6.306487 5.798096 2.689385 3.410969 3.941434 2.167184 6.379631 7.467261 2.192008 3.461456 1.095891 8.529196 7.713734 9.664058 8.952401 9.858173 6.286166 5.034173 2.518502 4.369004 0.000000 5.364944 5.392893 6.607465 2.528856 3.992987 8.531718 5.826419 5.573008 6.902953 2.653642 2.164193 7.485682 6.488675 7.657054 1.094852 3.433913 2.190548 3.921817 3.449986 4.512301 4.952527 7.344176 6.654435 8.581076 0.000000 4.391479 5.457999 4.532753 4.043615 2.648149 8.380345 5.174223 5.941015 5.526509 2.823991 2.192259 7.206256 6.915627 6.564822 3.451043 1.096459 3.923889 2.168893 3.436390 2.153935 6.015935 5.305347 7.668066 7.106844 4.343650 0.000000 7.506053 7.683496 8.488078 4.931831 5.839548 10.613654 8.064064 7.952215 8.969987 4.671298 3.443608 9.642844 8.788339 9.715068 2.173812 3.923510 1.095377 3.442155 2.180629 6.018429 7.429880 9.267833 8.960902 10.526142 2.526801 5.019192 0.000000 6.812986 7.698774 6.962286 5.833646 4.988100 10.469655 7.577409 8.188024 7.930695 4.746992 3.444949 9.402974 9.083698 8.853239 3.922591 2.175080 3.442326 1.095367 2.179882 4.497456 8.151794 7.722717 9.714733 9.337443 5.017031 2.490994 4.348247 0.000000 8.067411 8.605555 8.622451 6.175522 6.206174 11.447906 8.758502 9.011316 9.381839 5.435669 3.929781 10.447611 9.870610 10.208250 3.440907 3.441354 2.181632 2.179747 1.095642 6.007230 8.726222 9.415905 10.264223 10.840603 4.358969 4.338200 2.513285 2.510960 0.000000 6.617386 7.482765 7.104661 7.161828 7.398885 1.016122 4.787982 4.557616 4.055723 7.601696 8.688836 2.100424 3.372024 2.659873 9.472147 9.176431 10.612218 10.347688 11.018420 8.093422 5.521833 4.789162 3.701165 2.469906 9.311985 8.788068 11.309048 10.859192 11.978509 0.000000 6.622704 7.188735 7.471861 6.609938 7.370976 1.016152 4.784996 4.053287 4.554378 7.314687 8.441627 2.099554 2.657552 3.371565 9.008216 9.170946 10.189760 10.332065 10.804619 8.216441 4.783983 5.521210 2.465614 3.702962 8.660531 8.974300 10.758324 10.991032 11.775089 1.743065 0.000000 0.5775274 0.1746149 0.1571181 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= 212 213 213 213 213 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 10153 NPrTT= 51794 LenC2= 8660 LenP2D= 27416. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 6.29D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 211 212 212 212 212 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1233.79955110780 -1233.96558406738 -0.166032959577 -1234.02828516292 -0.062701095538 -1233.31902070320 0.709264459713 -1234.40669821596 -1.087677512754 -1234.43234966683 -0.025651450873 -1234.45501877866 -0.022669111828 -1234.45661214638 -0.001593367725 -1234.45670947759 -0.000097331210 -1234.45672676422 -0.000017286625 -1234.45672955972 -0.000002795501 -1234.45677241538 -0.000042855660 -1234.45677232136 0.000000094021 -1234.45677262347 -0.000000302115 -1234.45677279160 -0.000000168132 -1234.45677282554 -0.000000033941 -1234.45677282655 -0.000000001004 -1234.45677282668 -0.000000000132 -1234.45677282669 -0.000000000005 -1234.45677282670 -0.000000000018 -1234.45677283 20 1.231435091072e+03 -5.937941448815e+03 1.951970641977e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312082125. IVT= 169572 IEndB= 169572 NGot= 2818572288 MDV= 2512034836 LenX= 2512034836 LenY= 2511985111 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.68885484e-02 -3.11463496e+00 8.71482246e-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 16 8 8 8 7 7 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 0.002940337 -0.116160533 -0.026007800 -0.006136894 0.097398556 -0.141908838 0.026129467 0.075693692 0.161379787 0.009954209 0.002737271 -0.026974567 -0.063367231 -0.026889561 0.006513128 -0.011752438 0.013672295 0.002396357 0.009578879 -0.013735454 -0.003139560 0.002416867 -0.005855177 -0.018665695 0.006253225 -0.008395168 0.015488095 0.025755184 0.016194160 0.014773029 0.000975413 0.001520365 0.013998948 0.028350309 -0.033682891 -0.005903458 -0.007115260 0.007054795 -0.015256752 -0.003104478 0.005395859 0.018294996 -0.007459816 0.003243154 -0.014587996 -0.002176010 -0.006983378 0.014295020 -0.005870308 0.000806966 -0.007140392 -0.000056950 -0.005766223 0.009752055 -0.011105931 -0.006329090 0.003992606 0.000594117 0.001921342 -0.002459178 -0.004377461 0.005512631 -0.002788299 -0.001725037 0.005471066 0.004534580 0.001698789 -0.002397467 -0.004887544 0.003181458 -0.002978726 0.004062627 0.005041516 0.003330153 -0.003648919 0.006913248 0.000554369 0.001886048 -0.004567652 0.000455931 -0.004057063 -0.000283729 -0.003124659 0.005351110 -0.005605839 -0.003106939 0.001766991 0.002777825 -0.002865252 0.001425472 0.002144188 -0.002692087 -0.002484790 0.161379787 0.030877916 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1234.53378344468 -1234.53411646977 -0.000333025097 -1234.53408523344 0.000031236337 -1234.53411902195 -0.000033788510 -1234.53411950410 -0.000000482153 -1234.53411502117 0.000004482934 -1234.53412020029 -0.000005179127 -1234.53412013985 0.000000060441 -1234.53412031419 -0.000000174340 -1234.53412031908 -0.000000004892 -1234.53412031983 -0.000000000743 -1234.53412031996 -0.000000000135 -1234.53412031996 0.000000000000 -1234.53412031997 -0.000000000006 -1234.53412032 14 1.229440604813e+03 -5.840309977680e+03 1.904813089227e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312082125. IVT= 169572 IEndB= 169572 NGot= 2818572288 MDV= 2512034836 LenX= 2512034836 LenY= 2511985111 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= 24753 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74104 1.22736 0.97798 1.00487 1.14586 0.57637 1.79555 1.79740 1.79722 0.21041 0.20895 0.20745 0.67008 0.70545 0.71946 0.50777 0.44988 0.25208 1.13288 0.85886 0.98382 1.01693 1.21784 1.04154 0.99789 0.47701 0.38452 0.37272 1.13286 0.85890 0.97922 1.01253 1.21871 1.21229 0.83478 0.50450 0.49018 0.30343 1.13252 0.85918 0.97166 0.87342 1.20987 1.10782 1.05815 0.39187 0.40184 0.26903 1.15941 0.83086 0.82425 0.84526 0.93263 1.08509 1.01185 0.31143 0.41668 0.25724 1.15903 0.83141 0.81199 0.75871 1.08469 1.08360 0.98787 0.37082 0.36999 0.22861 1.17438 0.81397 0.74520 0.57134 0.83316 0.82471 0.93895 0.14132 0.07655 -0.01246 1.17441 0.81403 0.76137 0.52862 0.84391 0.83369 0.92822 0.09397 0.10320 0.06934 1.17440 0.81406 0.75642 0.53893 0.82544 0.83178 0.95310 0.08554 0.07662 0.17173 1.17455 0.81398 0.79416 0.22757 0.88198 0.76845 0.83174 0.06600 0.12173 0.04842 1.17437 0.81394 0.75630 0.45329 0.87255 0.80299 0.92620 -0.03713 0.20078 -0.24766 1.17447 0.81412 0.77379 0.30660 0.80370 0.79875 0.94483 0.04640 0.05235 -0.23237 1.17431 0.81416 0.74563 0.54473 0.85688 0.86065 0.91750 0.16751 0.19418 0.13106 1.17431 0.81417 0.74519 0.53905 0.86949 0.86468 0.90050 0.21409 0.20222 0.06579 1.17441 0.81403 0.75665 0.56219 0.90029 0.75395 0.94922 0.05930 0.20070 0.17127 1.17439 0.81405 0.75210 0.55830 0.90893 0.77685 0.92337 0.11904 0.22395 0.09875 1.17442 0.81416 0.75672 0.52417 0.90515 0.76961 0.93012 0.05958 0.21751 0.06588 1.17442 0.81415 0.75638 0.52110 0.89351 0.77309 0.93809 0.02384 0.21332 0.12205 1.17444 0.81416 0.75938 0.52444 0.91845 0.76421 0.91224 0.15623 0.22866 -0.02845 0.48160 0.16714 0.50445 0.19777 0.50686 0.20727 0.51322 0.25359 0.51340 0.25522 0.50976 0.21612 0.51611 0.25567 0.51504 0.25046 0.51527 0.25231 0.51517 0.25052 0.49392 0.19103 0.49364 0.18950 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 S O O O N N 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 1.004824 -0.484006 -0.547374 -0.275367 -0.674704 -0.686708 -0.107127 -0.150746 -0.228016 0.271402 0.284372 0.517369 -0.406627 -0.389497 -0.342009 -0.349729 -0.217303 -0.229955 -0.223773 0.351267 0.297783 0.285871 0.233192 0.231377 0.274128 0.228219 0.234490 0.232423 0.234313 0.315049 0.316863 0.00000 5.16763139e-01 -2.84589635e+00 2.35408949e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3135 -7.2335 0.5983 7.3761 -73.8456 -127.5746 -111.7788 -20.1159 -7.9012 0.1188 30.5541 -23.1749 -7.3792 -20.1159 -7.9012 0.1188 24.9712 -81.1847 -48.6489 25.4865 -148.9800 -24.4975 -10.7655 -37.8965 -24.7066 4.5475 -5701.6264 -1552.6079 -912.8877 -383.5340 42.3121 -234.7116 -131.7379 18.6096 -158.7249 -1134.5644 -1110.1725 -422.3885 -4.2156 -23.3678 -69.9478 0 -1234.5341203 6.016E-9 9.26E-5 22.7162202,-17.2299853,-5.4862349,-14.9556803,-5.8743544,0.088356 C01 [X(C13H12N2O3S1)] 0.5167631 -2.8458964 0.2354089 @ 0.000135447 0.000157402 0.000269284 -0.000004852 0.000062330 -0.000205894 -0.000007746 -0.000006276 -0.000012564 -0.000102743 -0.000019493 0.000107856 -0.000192887 -0.000238653 -0.000099526 -0.000027326 0.000014316 0.000014078 0.000280284 -0.000295382 0.000036055 -0.000102100 0.000130539 -0.000034560 -0.000108916 0.000117926 -0.000065829 0.000118196 0.000324675 -0.000087690 -0.000188311 -0.000163447 0.000129403 -0.000034305 0.000067042 0.000000425 0.000007520 -0.000014334 0.000074504 -0.000016213 -0.000013880 -0.000033826 0.000041597 -0.000070337 -0.000035151 0.000047039 0.000034034 -0.000142047 0.000001346 0.000024729 0.000044118 -0.000035387 0.000026735 -0.000027752 0.000033780 -0.000000288 0.000003809 0.000076137 -0.000019911 0.000014452 0.000042212 -0.000010153 0.000036356 0.000012673 -0.000020205 -0.000017819 0.000013484 -0.000012373 0.000016739 0.000010252 -0.000022655 -0.000030039 0.000012455 0.000008128 0.000036705 -0.000068892 -0.000042795 0.000014349 0.000008583 0.000014058 0.000017778 -0.000004394 -0.000011428 -0.000016377 0.000027035 0.000009690 0.000013866 0.000008371 -0.000013772 -0.000026225 0.000017660 -0.000016222 0.000005524 264.21569999999986 AuxInfo=1/0/N:19,17,18,15,16,13,14,8,9,11,12,7,10,6,5,4,2,3,1/E:(2,3)(4,5)(6,7)(8,9)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1/rA:31SO1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;;s1;;s1;s7;s7;s4s5;s10;s6;s8s12;s9s12;s11;s11;s15;s16;s17s18;s5;s8;s9;s13;s14;s15;s16;s17;s18;s19;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2122 CBGUSER 000005319 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C13H12N2O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 264.21569999999986 0 1 AuxInfo=1/0/N:19,17,18,15,16,13,14,8,9,11,12,7,10,6,5,4,2,3,1/E:(2,3)(4,5)(6,7)(8,9)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1/rA:31SO1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;;s1;;s1;s7;s7;s4s5;s10;s6;s8s12;s9s12;s11;s11;s15;s16;s17s18;s5;s8;s9;s13;s14;s15;s16;s17;s18;s19;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32635.inp" -scrdir="/scratch/" chk=000005319-Freq.chk nprocshared=8 mem=21GB #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 000005319 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 16 16 16 14 14 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 31.9720718 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 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 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| 0.000318 0.000097 0.016840 0.007447 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.770822e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1471.5221425670 222 516 222 72 72 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 31 31 31 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 0 264.21569999999986 AuxInfo=1/0/N:19,17,18,15,16,13,14,8,9,11,12,7,10,6,5,4,2,3,1/E:(2,3)(4,5)(6,7)(8,9)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1/rA:31SO1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;;s1;;s1;s7;s7;s4s5;s10;s6;s8s12;s9s12;s11;s11;s15;s16;s17s18;s5;s8;s9;s13;s14;s15;s16;s17;s18;s19;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.615259 0.000000 1.628399 2.821940 0.000000 3.121885 3.313324 4.572719 0.000000 1.874035 2.854737 2.677804 2.325411 0.000000 6.040020 6.775716 6.729574 6.371409 6.826086 0.000000 1.857346 2.861844 2.845105 3.336343 2.964807 4.184016 0.000000 2.826472 3.219021 4.129609 3.106947 3.708973 3.727823 1.407483 0.000000 2.799073 4.053712 3.063957 4.517783 3.780071 3.726635 1.407709 2.477307 0.000000 2.878094 3.431230 4.011119 1.268380 1.391266 6.926777 3.519260 3.774922 4.503921 0.000000 4.237784 4.805938 5.097506 2.436474 2.453935 8.065526 4.917796 5.189561 5.735857 1.507427 0.000000 4.652045 5.433080 5.390855 5.191044 5.492988 1.388138 2.795880 2.463015 2.460185 5.682883 6.900646 0.000000 4.125988 4.580969 5.240354 4.186746 4.939586 2.445257 2.410046 1.403539 2.840428 4.916289 6.214810 1.430242 0.000000 4.109755 5.201424 4.455231 5.315238 4.994304 2.445554 2.413629 2.845562 1.404281 5.494525 6.676270 1.429721 2.467062 0.000000 5.343672 5.617665 6.376864 2.872902 3.708182 8.773788 5.921271 5.907184 6.857896 2.497842 1.418467 7.694265 6.852678 7.684219 0.000000 4.788496 5.624621 5.227967 3.705342 2.921171 8.681198 5.547886 6.087818 6.095314 2.575868 1.419659 7.529468 7.070016 7.076651 2.452077 0.000000 6.627029 6.949069 7.514420 4.274569 4.885278 9.957919 7.237158 7.269184 8.079654 3.806039 2.452288 8.931354 8.157336 8.884162 1.410007 2.828134 0.000000 6.190631 6.957431 6.571143 4.873117 4.320944 9.874980 6.935885 7.416728 7.444098 3.858696 2.453554 8.788924 8.339927 8.364085 2.827296 1.411802 2.449082 0.000000 6.988730 7.533169 7.600207 5.104133 5.133600 10.465704 7.678429 7.934839 8.339134 4.340171 2.834141 9.427578 8.827144 9.190578 2.448230 2.449183 1.415355 1.414397 0.000000 2.436577 3.443395 2.626689 3.258286 1.026264 7.602903 3.731209 4.645613 4.321098 2.141986 2.678443 6.274017 5.852672 5.600851 4.021786 2.669521 5.000021 3.997812 4.992488 0.000000 2.949558 2.849341 4.477222 2.580415 3.674533 4.625380 2.175665 1.093154 3.458771 3.491802 4.913171 3.463061 2.184063 3.938292 5.441647 5.996775 6.836742 7.286427 7.651001 4.668616 0.000000 2.899822 4.321823 2.558638 5.068065 3.814749 4.626560 2.175509 3.459015 1.094713 4.791842 5.907189 3.461993 3.934587 2.185342 7.158179 6.037643 8.306585 7.364428 8.400071 4.100987 4.346533 0.000000 4.990375 5.205045 6.226471 4.554127 5.711802 2.687460 3.406869 2.164462 3.936162 5.476237 6.719037 2.191626 1.095744 3.460792 7.158576 7.696883 8.446052 8.905565 9.243944 6.677581 2.514981 5.030318 0.000000 4.965682 6.149078 5.026965 6.306487 5.798096 2.689385 3.410969 3.941434 2.167184 6.379631 7.467261 2.192007 3.461455 1.095891 8.529196 7.713734 9.664059 8.952402 9.858173 6.286166 5.034173 2.518502 4.369003 0.000000 5.364944 5.392893 6.607466 2.528857 3.992988 8.531718 5.826419 5.573008 6.902954 2.653643 2.164194 7.485682 6.488675 7.657053 1.094852 3.433913 2.190549 3.921817 3.449986 4.512301 4.952527 7.344176 6.654435 8.581076 0.000000 4.391479 5.457999 4.532753 4.043615 2.648149 8.380345 5.174224 5.941015 5.526509 2.823991 2.192258 7.206256 6.915626 6.564821 3.451042 1.096459 3.923889 2.168893 3.436389 2.153935 6.015935 5.305348 7.668066 7.106845 4.343650 0.000000 7.506052 7.683496 8.488079 4.931832 5.839548 10.613654 8.064065 7.952216 8.969988 4.671299 3.443608 9.642844 8.788339 9.715068 2.173812 3.923509 1.095376 3.442155 2.180629 6.018429 7.429881 9.267833 8.960902 10.526143 2.526801 5.019192 0.000000 6.812986 7.698774 6.962285 5.833646 4.988099 10.469655 7.577409 8.188024 7.930695 4.746992 3.444949 9.402974 9.083698 8.853239 3.922591 2.175079 3.442326 1.095367 2.179882 4.497456 8.151794 7.722718 9.714733 9.337443 5.017031 2.490994 4.348246 0.000000 8.067411 8.605556 8.622451 6.175523 6.206174 11.447906 8.758503 9.011317 9.381840 5.435670 3.929781 10.447611 9.870610 10.208250 3.440908 3.441354 2.181633 2.179747 1.095642 6.007230 8.726223 9.415905 10.264223 10.840603 4.358970 4.338199 2.513286 2.510959 0.000000 6.617386 7.482765 7.104661 7.161827 7.398885 1.016122 4.787981 4.557616 4.055723 7.601695 8.688836 2.100423 3.372024 2.659873 9.472147 9.176431 10.612219 10.347688 11.018420 8.093422 5.521832 4.789161 3.701164 2.469906 9.311985 8.788068 11.309048 10.859192 11.978510 0.000000 6.622705 7.188735 7.471861 6.609938 7.370976 1.016152 4.784996 4.053286 4.554378 7.314687 8.441627 2.099554 2.657552 3.371565 9.008216 9.170947 10.189760 10.332065 10.804620 8.216441 4.783982 5.521210 2.465613 3.702962 8.660531 8.974300 10.758325 10.991033 11.775090 1.743066 0.000000 C13H12N2O3S 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 0 264.21569999999986 AuxInfo=1/0/N:19,17,18,15,16,13,14,8,9,11,12,7,10,6,5,4,2,3,1/E:(2,3)(4,5)(6,7)(8,9)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1/rA:31SO1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;;s1;;s1;s7;s7;s4s5;s10;s6;s8s12;s9s12;s11;s11;s15;s16;s17s18;s5;s8;s9;s13;s14;s15;s16;s17;s18;s19;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5775274 0.1746149 0.1571181 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= 10153 NPrTT= 51794 LenC2= 8660 LenP2D= 27416. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 6.29D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 212 212 212 212 212 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1233.83981376979 -1233.96087023544 -0.121056465650 -1233.86079980699 0.100070428452 -1232.78621978639 1.074580020605 -1232.78627667749 -0.000056891107 -1231.59056146925 1.195715208243 -1231.33245368570 0.258107783557 -1228.47058538462 2.861868301072 -1234.08046911382 -5.609883729196 -1233.88124019448 0.199228919339 -1234.40571351532 -0.524473320835 -1234.49725311847 -0.091539603149 -1234.52693255622 -0.029679437756 -1234.53305080381 -0.006118247589 -1234.53398933738 -0.000938533567 -1234.53410052839 -0.000111191017 -1234.53411267159 -0.000012143194 -1234.53411721874 -0.000004547148 -1234.53411817993 -0.000000961193 -1234.53411839143 -0.000000211503 -1234.53411842460 -0.000000033168 -1234.53411843110 -0.000000006500 -1234.53411843161 -0.000000000509 -1234.53411843170 -0.000000000095 -1234.53411843167 0.000000000035 -1234.53411843 25 1.229440492903e+03 -5.840309532413e+03 1.904812778512e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=312082489. IVT= 169936 IEndB= 169936 NGot= 2818572288 MDV= 2512034472 LenX= 2512034472 LenY= 2511984747 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= 24753 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 2818571752 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=311921943. 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.12D-14 1.04D-09 XBig12= 5.06D+02 8.81D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.12D-14 1.04D-09 XBig12= 2.43D+02 3.41D+00. 93 vectors produced by pass 2 Test12= 1.12D-14 1.04D-09 XBig12= 9.17D-01 1.75D-01. 93 vectors produced by pass 3 Test12= 1.12D-14 1.04D-09 XBig12= 9.67D-04 3.76D-03. 80 vectors produced by pass 4 Test12= 1.12D-14 1.04D-09 XBig12= 2.33D-07 3.65D-05. 15 vectors produced by pass 5 Test12= 1.12D-14 1.04D-09 XBig12= 1.61D-11 3.29D-07. 3 vectors produced by pass 6 Test12= 1.12D-14 1.04D-09 XBig12= 2.80D-15 4.32D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 470 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 197.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 260.191 -15.476 164.966 3.867 20.085 167.510 415.006 -42.356 344.277 5.646 75.300 428.056 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1577.300S 2017-04-14T05:19:54.000+02:00 -88.31083 -18.76811 -18.76470 -18.74697 -14.04432 -14.03344 -10.01940 -9.97886 -9.95217 -9.93467 -9.93394 -9.93078 -9.92722 -9.92484 -9.92335 -9.92279 -9.92260 -9.92017 -9.91882 -7.90085 -5.92043 -5.91956 -5.91800 -0.98394 -0.95532 -0.88404 -0.86726 -0.83502 -0.79430 -0.79082 -0.71110 -0.70146 -0.69867 -0.69017 -0.64029 -0.59256 -0.58334 -0.56402 -0.55363 -0.53995 -0.50448 -0.49955 -0.49741 -0.47652 -0.45086 -0.43780 -0.42067 -0.41723 -0.41290 -0.40270 -0.39834 -0.39173 -0.38843 -0.37762 -0.36937 -0.36778 -0.36263 -0.33201 -0.32744 -0.32668 -0.31450 -0.30351 -0.26510 -0.25582 -0.24893 -0.24685 -0.24264 -0.24112 -0.23882 -0.23416 -0.21573 -0.20025 -0.09320 -0.08375 -0.06727 -0.05562 -0.05208 -0.01762 -0.00531 0.00872 0.02909 0.04262 0.06219 0.08595 0.08809 0.09448 0.09837 0.09874 0.12101 0.12941 0.14236 0.14334 0.14929 0.15811 0.16043 0.16730 0.18613 0.19554 0.20249 0.20777 0.21975 0.24651 0.25021 0.25210 0.25889 0.26377 0.27287 0.27663 0.29032 0.29141 0.31479 0.31869 0.32350 0.32784 0.33107 0.33709 0.34719 0.35324 0.35834 0.36569 0.36739 0.37048 0.37495 0.38008 0.38824 0.39225 0.39770 0.40044 0.40460 0.40558 0.41177 0.41719 0.42192 0.43909 0.44408 0.45377 0.45765 0.46894 0.47150 0.48816 0.49821 0.52081 0.52927 0.54243 0.55923 0.58306 0.59556 0.60106 0.60430 0.60928 0.61381 0.63102 0.63481 0.64378 0.65683 0.66090 0.68149 0.69522 0.71728 0.72007 0.75554 0.76266 0.77787 0.78486 0.80520 0.82203 0.84770 0.86881 0.88331 0.89269 0.90055 0.91159 0.93000 0.93257 0.95091 0.96337 0.96834 0.97848 1.00055 1.02207 1.03063 1.03446 1.07308 1.10053 1.11193 1.12943 1.17206 1.19194 1.21079 1.24963 1.28746 1.31262 1.32330 1.38043 1.43030 1.45802 1.47200 1.59067 1.70586 5.05954 5.08955 5.13760 7.38385 22.24977 22.26694 22.48404 22.51630 22.54032 22.55408 22.57463 22.60851 22.64603 22.66437 22.68746 22.75592 22.75975 31.46799 31.47315 41.43144 41.45480 41.55839 191.62583 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 S O O O N N 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 1.004937 -0.484006 -0.547414 -0.275365 -0.674819 -0.686677 -0.107090 -0.150795 -0.227992 0.271428 0.284450 0.517298 -0.406458 -0.389660 -0.342090 -0.349725 -0.217287 -0.230044 -0.223722 0.351284 0.297820 0.285853 0.233134 0.231407 0.274160 0.228238 0.234482 0.232454 0.234276 0.315053 0.316868 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 S O O O N N C C C C C C C C C C C C C 1.004937 -0.484006 -0.547414 -0.275365 -0.323535 -0.054755 -0.107090 0.147026 0.057861 0.271428 0.284450 0.517298 -0.173324 -0.158254 -0.067930 -0.121487 0.017196 0.002410 0.010555 0.00000 5.29524100e-01 -2.48570652e+00 1.40098073e+00 2.60190528e+02 -1.54763820e+01 1.64966012e+02 3.86693483e+00 2.00846130e+01 1.67509828e+02 -7.4694 -0.0020 -0.0019 -0.0010 3.3830 9.2813 21.7888 30.7083 43.7068 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.7687 30.6866 43.7003 65.0469 85.7227 103.2905 134.3139 135.5512 173.7105 205.6810 217.3672 235.5162 272.3272 300.2054 327.4933 390.3278 402.9743 404.5031 411.7553 416.0137 416.9629 423.4518 440.0215 478.3126 496.3121 517.1142 591.3278 611.1044 617.6431 623.6262 683.8214 686.7668 703.2305 718.0076 793.3082 802.1953 808.6631 814.1524 831.8357 835.1242 857.6937 939.0675 943.9630 958.7691 965.3398 979.6497 986.4012 989.9702 1006.7145 1022.2263 1023.5086 1049.3678 1065.5863 1094.0690 1134.2830 1174.1390 1186.3944 1189.7744 1201.2220 1304.1548 1313.6029 1325.1243 1338.8093 1385.2418 1401.1038 1435.1093 1437.3915 1478.4362 1489.9736 1562.3980 1583.8686 1597.0626 1608.2865 1613.3307 1647.7373 3124.8722 3134.1599 3135.6235 3139.3998 3147.1862 3159.8964 3163.9346 3170.9325 3182.6538 3508.3492 3561.5670 3700.6853 5.9194 3.9054 4.0948 7.1137 7.1437 6.3845 6.3959 7.0986 6.7735 7.8065 7.0344 8.3813 8.1020 6.8612 5.8028 5.0020 2.9054 3.6762 2.3370 1.2076 3.2484 10.2068 1.3552 4.0172 1.3892 2.7010 5.6703 6.8242 6.4315 6.8326 5.2538 4.9351 1.5967 2.9230 2.2566 5.6796 1.3273 7.6900 2.1204 4.8443 1.2545 1.4347 1.3931 6.0900 1.5217 5.1376 1.5189 4.3953 1.3431 1.4534 2.4671 2.5147 1.9623 1.8660 1.1972 1.0636 1.1195 1.1279 1.9345 1.3001 1.4466 2.5303 2.2349 9.5702 5.4667 2.2465 3.8307 2.2380 2.9034 9.0521 7.3345 6.8740 6.0292 4.7746 1.2275 1.0865 1.0878 1.0893 1.0903 1.0923 1.0959 1.0959 1.1008 1.0953 1.0788 1.0452 1.1040 0.0017 0.0022 0.0046 0.0177 0.0309 0.0401 0.0680 0.0768 0.1204 0.1946 0.1958 0.2739 0.3540 0.3643 0.3667 0.4490 0.2780 0.3544 0.2334 0.1231 0.3328 1.0783 0.1546 0.5415 0.2016 0.4256 1.1682 1.5015 1.4456 1.5656 1.4475 1.3714 0.4652 0.8879 0.8367 2.1534 0.5114 3.0032 0.8644 1.9906 0.5437 0.7454 0.7314 3.2983 0.8355 2.9051 0.8707 2.5379 0.8020 0.8948 1.5227 1.6315 1.3128 1.3160 0.9075 0.8639 0.9284 0.9407 1.6446 1.3028 1.4707 2.6178 2.3602 10.8199 6.3229 2.7260 4.6631 2.8821 3.7976 13.0192 10.8407 10.3301 9.1884 7.3220 1.9635 6.2512 6.2955 6.3100 6.3313 6.3746 6.4474 6.4637 6.5212 6.5368 7.8231 7.8116 8.9083 2.0028 0.5919 0.9140 0.6728 0.4986 6.9595 1.6748 0.6556 1.4892 9.8387 6.1512 3.3818 12.2116 11.0960 9.6415 6.4825 0.3352 2.8925 2.7278 4.8369 8.0318 74.2513 334.3892 86.8881 82.2722 36.8080 16.4895 41.1107 46.8336 18.0608 52.6175 93.7985 81.2188 2.7872 28.2353 45.3326 1.3191 61.0621 91.0884 37.5825 2.7567 2.8522 1.3318 64.9325 7.9205 9.5172 2.4520 0.5963 1.5708 1.8539 24.6216 61.7616 49.4287 16.1200 14.7480 2.2062 69.6921 8.0455 47.5162 8.6435 49.5324 66.3456 330.9956 1.5954 6.6806 20.3212 4.7756 4.0073 68.7307 96.4340 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