Gaussian 09 GINC-KIMIK2035 CBGUSER 000238950 EM64L-G09RevD.01 10-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 266.2083999999998 0 1 AuxInfo=1/0/N:19,17,18,14,15,12,11,9,10,13,8,7,16,6,2,3,4,5,1/E:(2,3)(4,5)(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:28SOO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s4s5;s1;s7;s8;s6s9;s7;s10s11;s1;s13;s13;s2s3s8;s14;s15;s17s18;s9;s11;s12;s14;s15;s17;s18;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26945.inp" -scrdir="/scratch/" chk=000238950.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000238950 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 32 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 2 3 4 5 6 7 7 8 8 9 9 10 11 11 12 13 13 14 14 15 15 17 17 18 18 19 7 13 16 28 16 6 6 10 8 11 9 16 10 20 12 12 21 22 14 15 17 23 18 24 19 25 19 26 27 1.7499 1.7667 1.3721 0.9981 1.2152 1.2205 1.2197 1.4737 1.4124 1.4023 1.3994 1.471 1.4006 1.1007 1.4124 1.389 1.0935 1.0978 1.3961 1.3961 1.3992 1.0911 1.3992 1.0911 1.3994 1.0893 1.3994 1.0893 1.0901 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 16 4 4 5 1 1 8 7 7 9 8 8 10 6 6 9 7 7 12 10 10 11 1 1 14 13 13 17 13 13 18 2 2 3 14 14 19 15 15 19 17 17 18 1 2 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 13 28 5 10 10 8 11 11 9 16 16 10 20 20 9 12 12 12 21 21 11 22 22 14 15 15 17 23 23 18 24 24 3 8 8 19 25 25 19 26 26 18 27 27 103.7625 112.2393 124.9495 117.463 117.5875 114.7562 124.9581 120.2857 120.3513 116.9822 122.6665 118.7414 120.4946 120.764 119.6335 119.2846 121.0819 119.6934 120.5164 119.7903 119.8463 119.1593 120.9944 119.1752 119.1881 121.4721 119.0864 120.8465 120.0664 119.0873 120.844 120.068 120.655 112.8919 126.4531 120.0388 119.9245 120.0364 120.0384 119.9247 120.0366 120.2768 119.8618 119.8613 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 7 7 28 28 4 4 5 5 1 1 11 11 1 1 8 8 7 7 16 16 7 7 9 9 8 8 20 20 6 6 9 9 7 7 21 21 1 1 15 15 1 1 14 14 13 13 23 23 13 13 24 24 14 14 25 25 15 15 26 26 1 1 1 1 2 2 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 7 7 13 13 16 16 10 10 10 10 8 8 8 8 11 11 11 11 9 9 9 9 16 16 16 16 10 10 10 10 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 8 11 14 15 3 8 9 12 9 12 9 16 9 16 12 21 12 21 10 20 10 20 2 3 2 3 6 12 6 12 11 22 11 22 10 22 10 22 17 23 17 23 18 24 18 24 19 25 19 25 19 26 19 26 18 27 18 27 17 27 17 27 -179.9924 0.0043 92.3272 -92.2655 -0.0001 179.9975 179.9568 -0.0425 -0.0419 179.9588 179.9992 0.0006 0.0022 -179.9964 -179.9961 0.0022 0.0005 179.9988 -0.0043 179.9949 179.9942 -0.0066 -179.9928 0.0046 0.0086 -179.994 -179.9956 0.0037 0.0052 -179.9955 179.9983 0.0 -0.0009 -179.9992 -0.0012 179.997 -179.9995 -0.0013 175.3831 -4.3253 0.0845 -179.6239 -175.3831 4.3232 -0.0851 179.6211 -0.0192 -179.8446 179.6915 -0.1338 0.0204 179.8463 -179.6882 0.1377 -0.0438 -179.9074 179.7814 -0.0823 0.0432 179.9068 -179.7825 0.0811 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 145 168 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 28 28 28 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= 9316 NPrTT= 48011 LenC2= 8059 LenP2D= 26008. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 4.35D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00245 0.00717 0.01004 0.01602 0.01694 0.01774 0.01857 0.01951 0.01988 0.02049 0.02074 0.02087 0.02095 0.02096 0.02098 0.02098 0.02099 0.02109 0.02119 0.02124 0.02147 0.02177 0.02581 0.06057 0.09743 0.15138 0.15974 0.15995 0.16000 0.16000 0.16004 0.16013 0.16029 0.16535 0.18886 0.21979 0.22009 0.22452 0.22800 0.23982 0.24397 0.24814 0.24975 0.25002 0.25025 0.25720 0.26278 0.27908 0.29356 0.31241 0.33865 0.34116 0.34278 0.34685 0.34723 0.34828 0.34896 0.34908 0.36275 0.38730 0.41207 0.41727 0.41926 0.43226 0.44821 0.45187 0.45478 0.45611 0.46000 0.46299 0.47077 0.47992 0.49736 0.50371 0.62866 0.77014 0.95340 0.97951 RFO step: Lambda=-6.83973977D-08. 1 2 3 0.00173789 0.00000148 0.00000000 0.00000090 0.00000012 0.00000012 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 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 3.46257 3.51049 2.64661 1.87887 2.37426 2.44467 2.44173 2.79042 2.71671 2.68710 2.67506 2.80524 2.65195 2.06380 2.67242 2.64757 2.06482 2.06588 2.67156 2.67193 2.67364 2.06905 2.67298 2.06903 2.67339 2.06969 2.67385 2.06971 2.07018 1.76709 1.90218 2.16530 2.05527 2.06261 2.10272 2.11073 2.06974 2.09085 2.11581 2.07653 2.09272 2.09144 2.09902 2.08328 2.08442 2.11549 2.11992 2.08435 2.07892 2.07765 2.08587 2.11967 2.08556 2.08594 2.10764 2.08520 2.09269 2.10529 2.08534 2.09256 2.10529 2.12164 1.96701 2.19453 2.09644 2.08866 2.09807 2.09641 2.08891 2.09785 2.09526 2.09394 2.09397 3.11210 -0.02907 1.65657 -1.58078 0.00043 -3.14064 3.13990 -0.00100 -0.00206 3.14023 -3.13681 0.00437 0.00437 -3.13764 3.13869 -0.00311 -0.00249 3.13890 -0.00300 3.13845 3.13900 -0.00274 -3.12725 0.01490 0.01393 -3.12711 -3.14124 -0.00036 0.00050 3.14138 -3.14003 0.00208 0.00227 -3.13880 -0.00080 3.14026 3.14100 -0.00112 3.05663 -0.08204 0.01202 -3.12665 -3.05763 0.08090 -0.01304 3.12549 -0.00405 -3.14143 3.13459 -0.00278 0.00609 -3.14094 -3.13242 0.00374 -0.00276 -3.13812 3.13460 -0.00077 0.00173 3.13709 -3.13440 0.00096 0.00006 0.00001 -0.00001 0.00000 -0.00002 0.00004 0.00004 0.00000 -0.00006 -0.00002 0.00003 -0.00009 -0.00002 -0.00001 -0.00002 0.00003 -0.00001 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00002 -0.00005 -0.00003 0.00002 0.00001 -0.00002 0.00001 0.00002 0.00002 -0.00002 0.00000 -0.00004 0.00002 0.00002 -0.00001 -0.00002 0.00003 -0.00001 0.00000 0.00001 -0.00002 0.00002 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00002 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00004 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00004 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00015 -0.00019 0.00048 0.00052 0.00024 -0.00020 -0.00003 -0.00002 0.00004 0.00004 0.00004 0.00006 0.00007 0.00009 -0.00001 -0.00001 -0.00005 -0.00004 -0.00004 -0.00003 -0.00007 -0.00005 0.00046 -0.00001 0.00048 0.00002 0.00000 0.00000 -0.00001 -0.00002 0.00002 0.00003 0.00002 0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00003 -0.00002 -0.00002 -0.00003 0.00001 0.00001 0.00003 0.00001 0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00013 0.00006 -0.00004 0.00000 0.00002 0.00008 0.00008 0.00002 -0.00011 -0.00003 0.00003 -0.00022 -0.00003 -0.00001 -0.00002 0.00005 0.00000 -0.00004 -0.00003 -0.00002 -0.00001 -0.00001 -0.00004 -0.00001 -0.00003 -0.00001 0.00000 -0.00001 -0.00002 0.00001 -0.00027 -0.00010 0.00007 0.00003 -0.00003 0.00001 0.00002 0.00008 -0.00006 -0.00003 -0.00015 0.00005 0.00009 -0.00006 -0.00007 0.00013 -0.00002 -0.00003 0.00005 -0.00007 0.00009 -0.00002 -0.00013 0.00009 0.00003 -0.00001 -0.00002 0.00004 -0.00003 -0.00001 0.00004 0.00000 -0.00008 0.00008 0.00000 -0.00003 0.00002 0.00002 -0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00091 -0.00098 0.00179 0.00173 0.00012 0.00018 0.00000 0.00006 0.00010 0.00016 0.00011 0.00021 0.00018 0.00028 -0.00004 -0.00006 -0.00011 -0.00013 -0.00012 -0.00009 -0.00021 -0.00019 0.00099 0.00105 0.00108 0.00115 0.00005 -0.00001 0.00002 -0.00004 0.00002 0.00006 0.00008 0.00012 -0.00001 -0.00006 0.00000 -0.00004 -0.00011 -0.00013 -0.00005 -0.00007 0.00006 0.00003 -0.00001 -0.00005 0.00008 0.00001 0.00010 0.00003 0.00005 0.00001 0.00008 0.00004 -0.00004 -0.00004 0.00003 0.00003 -0.00002 -0.00002 0.00002 0.00002 0.00010 0.00008 -0.00006 0.00000 0.00002 0.00008 0.00008 -0.00001 -0.00010 -0.00003 0.00003 -0.00019 -0.00002 -0.00002 -0.00002 0.00005 0.00000 -0.00004 -0.00004 -0.00002 0.00000 -0.00001 -0.00005 -0.00001 -0.00004 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00023 -0.00011 0.00008 0.00004 -0.00003 0.00001 0.00002 0.00008 -0.00007 0.00000 -0.00014 0.00005 0.00008 -0.00005 -0.00007 0.00012 -0.00002 -0.00003 0.00005 -0.00006 0.00008 -0.00002 -0.00015 0.00011 0.00003 -0.00002 -0.00002 0.00004 -0.00003 -0.00001 0.00004 -0.00003 -0.00004 0.00006 0.00000 -0.00002 0.00003 0.00002 -0.00002 0.00000 -0.00001 0.00002 -0.00001 -0.00106 -0.00116 0.00228 0.00225 0.00036 -0.00003 -0.00003 0.00004 0.00014 0.00021 0.00015 0.00027 0.00025 0.00037 -0.00006 -0.00007 -0.00016 -0.00018 -0.00016 -0.00012 -0.00028 -0.00024 0.00145 0.00104 0.00157 0.00116 0.00005 -0.00002 0.00001 -0.00006 0.00004 0.00009 0.00010 0.00015 -0.00001 -0.00006 0.00000 -0.00005 -0.00011 -0.00012 -0.00008 -0.00010 0.00004 0.00000 0.00000 -0.00004 0.00011 0.00003 0.00012 0.00004 0.00006 0.00000 0.00010 0.00004 -0.00005 -0.00005 0.00003 0.00003 -0.00003 -0.00003 0.00002 0.00002 3.46267 3.51057 2.64655 1.87887 2.37427 2.44475 2.44180 2.79040 2.71661 2.68707 2.67509 2.80505 2.65193 2.06378 2.67240 2.64762 2.06481 2.06584 2.67152 2.67191 2.67363 2.06904 2.67294 2.06903 2.67335 2.06968 2.67385 2.06970 2.07017 1.76708 1.90195 2.16519 2.05535 2.06265 2.10269 2.11074 2.06976 2.09093 2.11573 2.07653 2.09258 2.09150 2.09911 2.08323 2.08435 2.11561 2.11990 2.08432 2.07897 2.07758 2.08595 2.11965 2.08541 2.08605 2.10768 2.08519 2.09267 2.10532 2.08530 2.09255 2.10533 2.12161 1.96698 2.19460 2.09644 2.08863 2.09810 2.09643 2.08889 2.09785 2.09526 2.09395 2.09396 3.11104 -0.03024 1.65885 -1.57854 0.00078 -3.14067 3.13987 -0.00096 -0.00192 3.14043 -3.13667 0.00463 0.00462 -3.13727 3.13863 -0.00318 -0.00265 3.13872 -0.00316 3.13833 3.13872 -0.00298 -3.12580 0.01594 0.01550 -3.12595 -3.14119 -0.00037 0.00051 3.14133 -3.13999 0.00217 0.00237 -3.13865 -0.00081 3.14020 3.14101 -0.00117 3.05652 -0.08216 0.01194 -3.12675 -3.05759 0.08090 -0.01304 3.12546 -0.00394 -3.14140 3.13472 -0.00274 0.00615 -3.14093 -3.13232 0.00378 -0.00281 -3.13817 3.13463 -0.00074 0.00170 3.13706 -3.13438 0.00099 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000087 0.000017 0.006584 0.001738 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.812185e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 2 3 4 5 6 7 7 8 8 9 9 10 11 11 12 13 13 14 14 15 15 17 17 18 18 19 7 13 16 28 16 6 6 10 8 11 9 16 10 20 12 12 21 22 14 15 17 23 18 24 19 25 19 26 27 1.8323 1.8577 1.4005 0.9943 1.2564 1.2937 1.2921 1.4766 1.4376 1.422 1.4156 1.4845 1.4034 1.0921 1.4142 1.401 1.0927 1.0932 1.4137 1.4139 1.4148 1.0949 1.4145 1.0949 1.4147 1.0952 1.4149 1.0952 1.0955 -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 = -0.0001|-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 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 7 16 4 4 5 1 1 8 7 7 9 8 8 10 6 6 9 7 7 12 10 10 11 1 1 14 13 13 17 13 13 18 2 2 3 14 14 19 15 15 19 17 17 18 1 2 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 13 28 5 10 10 8 11 11 9 16 16 10 20 20 9 12 12 12 21 21 11 22 22 14 15 15 17 23 23 18 24 24 3 8 8 19 25 25 19 26 26 18 27 27 101.2468 108.9871 124.0625 117.7585 118.179 120.4768 120.9357 118.5875 119.7968 121.2268 118.9764 119.9039 119.8309 120.2652 119.3629 119.4285 121.2086 121.4624 119.4243 119.1134 119.0404 119.5115 121.4481 119.4939 119.5154 120.7591 119.4733 119.9025 120.624 119.481 119.8948 120.624 121.5609 112.7016 125.7375 120.1174 119.6714 120.2108 120.1155 119.6858 120.198 120.0497 119.9739 119.9755 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 7 7 28 28 4 4 5 5 1 1 11 11 1 1 8 8 7 7 16 16 7 7 9 9 8 8 20 20 6 6 9 9 7 7 21 21 1 1 15 15 1 1 14 14 13 13 23 23 13 13 24 24 14 14 25 25 15 15 26 1 1 1 1 2 2 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 7 7 13 13 16 16 10 10 10 10 8 8 8 8 11 11 11 11 9 9 9 9 16 16 16 16 10 10 10 10 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 8 11 14 15 3 8 9 12 9 12 9 16 9 16 12 21 12 21 10 20 10 20 2 3 2 3 6 12 6 12 11 22 11 22 10 22 10 22 17 23 17 23 18 24 18 24 19 25 19 25 19 26 19 26 18 27 18 27 17 27 17 178.3102 -1.6657 94.9146 -90.5723 0.0244 -179.9454 179.9028 -0.0574 -0.118 179.9218 -179.7261 0.2501 0.2504 -179.7735 179.8338 -0.1781 -0.1425 179.8455 -0.1717 179.8199 179.8516 -0.1568 -179.1781 0.8536 0.7982 -179.1701 -179.98 -0.0205 0.0285 179.988 -179.9105 0.1194 0.13 -179.8401 -0.0456 179.9239 179.9663 -0.0642 175.132 -4.7004 0.6886 -179.1438 -175.1892 4.6355 -0.7471 179.0777 -0.2321 -179.9905 179.5991 -0.1594 0.349 -179.9624 -179.4744 0.2142 -0.158 -179.8012 179.5991 -0.0441 0.0991 179.7422 -179.5879 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 266.2083999999998 AuxInfo=1/0/N:19,17,18,14,15,12,11,9,10,13,8,7,16,6,2,3,4,5,1/E:(2,3)(4,5)(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:28SOO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s4s5;s1;s7;s8;s6s9;s7;s10s11;s1;s13;s13;s2s3s8;s14;s15;s17s18;s9;s11;s12;s14;s15;s17;s18;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.198076 0.000000 2.408978 2.249349 0.000000 6.674214 6.253073 7.113297 0.000000 6.640331 4.866705 6.314586 2.163929 0.000000 6.005011 5.080835 6.118569 1.220472 1.219662 0.000000 1.749894 3.655544 2.847799 4.935573 4.952049 4.260152 0.000000 2.669655 2.369958 2.401008 4.715295 4.131799 3.760503 1.412421 0.000000 3.994596 2.761380 3.652223 3.569196 2.734428 2.484838 2.439376 1.399355 0.000000 4.531650 4.161297 4.808987 2.306564 2.307398 1.473685 2.786540 2.409281 1.400566 0.000000 2.800083 4.810858 4.249270 4.119541 4.730003 3.765426 1.402271 2.441101 2.826700 2.424204 0.000000 4.066968 5.012803 5.054447 2.731453 3.577531 2.490523 2.413585 2.802659 2.449242 1.412359 1.389009 0.000000 1.766738 5.915644 4.164181 7.142844 7.604197 6.747951 2.766671 4.076587 5.204541 5.325525 3.027194 4.411776 0.000000 2.734129 6.704697 4.989965 7.570845 8.176295 7.273439 3.569803 4.860157 5.903542 5.912350 3.619143 4.913679 1.396146 0.000000 2.734290 6.704814 4.990479 7.570130 8.175387 7.272625 3.569329 4.859897 5.903068 5.911584 3.618166 4.912677 1.396128 2.435915 0.000000 2.826344 1.372073 1.215207 6.057877 5.121879 5.003487 2.458486 1.471012 2.518766 3.781727 3.758571 4.271798 4.547315 5.366334 5.366502 0.000000 4.032887 8.076401 6.345545 8.369891 9.229624 8.236352 4.798805 6.150566 7.114389 6.950728 4.583454 5.794516 2.409607 1.399183 2.805407 6.730863 0.000000 4.032999 8.076498 6.345951 8.369238 9.228816 8.235629 4.798452 6.150359 7.113994 6.950073 4.582681 5.793663 2.409602 2.805416 1.399182 6.730998 2.427269 0.000000 4.542498 8.678605 6.922011 8.739547 9.710640 8.675061 5.304727 6.700382 7.645362 7.412740 4.993389 6.185292 2.778442 2.424150 2.424143 7.315613 1.399438 1.399435 0.000000 4.843829 2.434061 3.981681 3.922487 2.445373 2.713015 3.440140 2.175532 1.100690 2.179486 3.927384 3.449123 6.197511 6.903961 6.903573 2.767112 8.153764 8.153433 8.708788 0.000000 3.000805 5.783551 4.918366 4.782498 5.692680 4.641750 2.172394 3.435228 3.920177 3.416205 1.093481 2.152734 2.555866 2.997423 2.996148 4.630315 3.722306 3.721277 4.033353 5.020859 0.000000 4.966496 6.081140 6.135203 2.410556 3.898064 2.688018 3.417447 3.900147 3.433382 2.170433 2.169081 1.097783 5.009729 5.375974 5.374810 5.369566 6.043992 6.042952 6.349094 4.341834 2.497601 0.000000 2.882695 6.429079 4.813605 7.529498 8.002817 7.170420 3.607811 4.729786 5.745667 5.836534 3.782539 4.977657 2.168385 1.091106 3.425313 5.161302 2.162856 3.896512 3.413294 6.681258 3.372488 5.499588 0.000000 2.882930 6.429259 4.814506 7.528238 8.001171 7.168962 3.606964 4.729289 5.744790 5.835159 3.780886 4.975913 2.168350 3.425308 1.091116 5.161577 3.896513 2.162881 3.413307 6.680531 3.370494 5.497590 4.327831 0.000000 4.892553 8.797250 7.106475 8.905985 9.830003 8.829000 5.594473 6.901573 7.812377 7.602657 5.325309 6.444457 3.399212 2.159834 3.894683 7.482961 1.089284 3.413643 2.161257 8.837237 4.474291 6.617182 2.489231 4.985784 0.000000 4.892714 8.797401 7.107117 8.904879 9.828641 8.827788 5.593927 6.901237 7.811726 7.601580 5.324114 6.443081 3.399203 3.894692 2.159835 7.483170 3.413645 1.089284 2.161256 8.836684 4.472758 6.615478 4.985783 2.489264 4.312017 0.000000 5.632205 9.765104 8.007774 9.516480 10.622526 9.547217 6.355975 7.759542 8.659207 8.343137 5.945183 7.061091 3.868510 3.410901 3.410892 8.403610 2.160041 2.160033 1.090068 9.734214 4.930651 7.107030 4.312041 4.312057 2.487436 2.487428 0.000000 4.652874 0.998107 2.372541 7.243261 5.786079 6.062948 4.425229 3.253585 3.758824 5.158183 5.670677 5.973008 6.415494 7.201505 7.201806 1.978745 8.583132 8.583384 9.193789 3.385053 6.590728 7.051096 6.901870 6.902385 9.296540 9.296950 10.283809 0.000000 0.5471740 0.2074557 0.1589153 -14.22183 -10.05265 -9.97337 -9.97217 -9.95369 -9.94818 -9.94664 -9.94164 -9.93923 -9.92647 -9.92644 -9.92475 -9.92450 -9.92425 -7.71757 -5.74042 -5.73393 -5.72749 -1.17304 -1.05264 -1.00268 -0.96680 -0.84385 -0.81490 -0.78172 -0.74301 -0.72860 -0.70196 -0.68427 -0.63961 -0.62265 -0.59048 -0.57121 -0.55324 -0.53478 -0.50767 -0.50350 -0.48960 -0.47543 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4.888766 2.177412 3.446659 1.094885 5.444174 3.927884 2.185715 3.447604 6.722329 3.257676 5.353977 4.345168 0.000000 5.009356 9.187718 7.622639 8.796956 9.888497 8.779756 5.720212 7.079939 7.906507 7.596249 5.322716 6.377510 3.434969 2.176100 3.928280 7.865771 1.095231 3.444745 2.181784 8.946958 4.404081 6.452757 2.514754 5.023079 0.000000 5.009728 9.094587 7.590674 8.676764 9.756991 8.658050 5.667910 7.004021 7.805943 7.490825 5.265312 6.291172 3.435060 3.928388 2.175955 7.799455 3.444630 1.095242 2.181876 8.836409 4.378052 6.367559 5.023207 2.514649 4.351556 0.000000 5.769805 10.118751 8.545988 9.284959 10.578803 9.395662 6.467987 7.905155 8.690344 8.257835 5.913282 6.925605 3.915774 3.443877 3.443734 8.772361 2.179460 2.179696 1.095494 9.773125 4.853818 6.857772 4.353364 4.353268 2.513114 2.513178 0.000000 4.994110 0.994254 2.385184 7.223842 5.639563 5.960008 4.493585 3.257326 3.702972 5.106234 5.708006 5.972877 6.804630 7.629920 7.569219 1.963698 9.016662 8.965089 9.610931 3.276590 6.649556 7.039129 7.336385 7.224281 9.739354 9.654745 10.703075 0.000000 0.5045987 0.2041003 0.1533854 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= 208 208 208 208 208 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 9316 NPrTT= 48011 LenC2= 8000 LenP2D= 25710. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 4.84D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 208 208 208 209 209 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1252.79970393523 -1252.78511405166 0.014589883575 -1253.16868384223 -0.383569790570 -1253.11815485459 0.050528987639 -1253.23064667450 -0.112491819908 -1253.24080808437 -0.010161409876 -1253.24148624228 -0.000678157901 -1253.24237188188 -0.000885639603 -1253.24245730433 -0.000085422453 -1253.24246389381 -0.000006589481 -1253.24248459106 -0.000020697253 -1253.24248455159 0.000000039479 -1253.24248463740 -0.000000085813 -1253.24248486090 -0.000000223504 -1253.24248490828 -0.000000047376 -1253.24248491765 -0.000000009368 -1253.24248491805 -0.000000000407 -1253.24248491811 -0.000000000052 -1253.24248491811 -0.000000000008 -1253.24248492 19 1.249714790746e+03 -5.862552040188e+03 1.900549066836e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904980. IVT= 161166 IEndB= 161166 NGot= 939524096 MDV= 664728165 LenX= 664728165 LenY= 664681068 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.93352280e+00 7.31884783e-02 3.56086142e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.030117586 -0.022760626 -0.006229759 -0.026514369 -0.012507400 -0.003748824 0.051036102 -0.032215388 -0.008691773 -0.011240189 0.093897106 0.026480395 -0.071761608 -0.064725044 -0.018880048 0.067836979 -0.024502195 -0.006407967 -0.003903712 0.001805691 0.000514511 -0.004330677 -0.004776423 -0.001382015 -0.013882560 -0.003876515 -0.001233346 0.010865090 -0.003512572 -0.000901971 0.005188680 0.009243533 0.002684462 -0.008567173 0.010662952 0.002950994 0.000553792 0.015091939 0.004329171 0.001961027 -0.000829243 0.009986936 0.002085552 0.004497196 -0.008895537 -0.053333697 0.010721626 0.002606672 0.003820314 0.001207272 0.010160650 0.003977138 0.006372506 -0.008007980 0.007916407 0.008523232 0.002450340 0.004048046 0.003597234 0.001048756 0.000391683 -0.000767718 -0.000243757 -0.000156281 -0.002699856 -0.000761216 -0.001830201 -0.002374313 0.000761646 -0.001804921 -0.001610654 -0.001919387 0.001362586 0.000494908 0.003926292 0.001407876 0.002467114 -0.003067672 0.002652965 0.002636257 0.000772863 0.002103565 0.005939381 0.001697564 0.093897106 0.020502372 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1253.27830435791 -1253.27837025783 -0.000065899916 -1253.27837011614 0.000000141687 -1253.27837051319 -0.000000397051 -1253.27837063568 -0.000000122487 -1253.27837081229 -0.000000176614 -1253.27837081490 -0.000000002601 -1253.27837081559 -0.000000000693 -1253.27837081565 -0.000000000061 -1253.27837081566 -0.000000000008 -1253.27837082 10 1.248266960741e+03 -5.795587976218e+03 1.867947212576e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904980. IVT= 161166 IEndB= 161166 NGot= 939524096 MDV= 664728165 LenX= 664728165 LenY= 664681068 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.125280 -18.826482 -18.800643 -18.800608 -18.784678 -14.212152 -10.057347 -9.986003 -9.981796 -9.964120 -9.959519 -9.951615 -9.951375 -9.944308 -9.936596 -9.936572 -9.934508 -9.934257 -9.934076 -7.725569 -5.748701 -5.743177 -5.735528 -1.109640 -1.034205 -0.954238 -0.953646 -0.836198 -0.809481 -0.772177 -0.740000 -0.724286 -0.703080 -0.681941 -0.637684 -0.625070 -0.587196 -0.573152 -0.556000 -0.533119 -0.506061 -0.487986 -0.474297 -0.470228 -0.456574 -0.449466 -0.431726 -0.430581 -0.430251 -0.423481 -0.419987 -0.417502 -0.401402 -0.387052 -0.364500 -0.361242 -0.355193 -0.348716 -0.339451 -0.331129 -0.312528 -0.299203 -0.287687 -0.273509 -0.265635 -0.260896 -0.255281 -0.254416 -0.244153 -0.239117 -0.224520 -0.139976 -0.112597 -0.075165 -0.066649 -0.059496 -0.016338 -0.001858 0.008697 0.028064 0.058671 0.072251 0.079465 0.094386 0.104245 0.112988 0.119328 0.123690 0.128135 0.133410 0.138512 0.140695 0.154484 0.172166 0.181338 0.194243 0.199860 0.200272 0.215009 0.229172 0.232888 0.241216 0.248646 0.257112 0.262783 0.271495 0.283683 0.286652 0.299325 0.308910 0.313608 0.316283 0.317277 0.328424 0.337043 0.343491 0.346384 0.350593 0.355594 0.357380 0.366752 0.370010 0.383854 0.385835 0.391793 0.398733 0.399656 0.411549 0.417496 0.425486 0.435424 0.442248 0.464133 0.483812 0.495812 0.498418 0.502990 0.516115 0.532848 0.534405 0.551456 0.567564 0.569146 0.584136 0.585319 0.591371 0.593568 0.614008 0.630680 0.643022 0.656093 0.659983 0.670562 0.681436 0.692702 0.718770 0.727063 0.730016 0.732393 0.778594 0.786861 0.792363 0.810493 0.835168 0.853003 0.878008 0.887039 0.897881 0.913412 0.925269 0.926225 0.979344 0.993120 0.997309 1.023849 1.046567 1.077351 1.092520 1.101859 1.126605 1.131443 1.158067 1.228743 1.257174 1.283006 1.322882 1.372281 1.444203 1.461248 1.546249 1.589413 1.702809 1.752255 5.135129 5.137579 5.290835 7.511035 22.219996 22.292653 22.468904 22.506581 22.523961 22.547826 22.562530 22.613754 22.630250 22.652132 22.673424 22.742974 22.753701 31.342243 41.447459 41.448304 41.525195 41.557874 191.780067 121.095912 29.116104 29.116603 29.117116 29.116842 22.046849 15.956295 15.955286 15.953840 15.953731 15.955286 15.953845 15.952940 15.954010 15.954255 15.955970 15.956185 15.955836 15.956390 18.393910 17.453901 17.462555 17.472919 2.492671 2.503462 2.816111 2.842592 1.584301 1.541796 1.837106 1.728627 1.800558 1.615563 1.886764 1.971197 1.947650 1.586735 1.468202 1.640341 1.859150 1.965986 1.353527 1.759470 1.689722 1.734428 1.727339 2.053060 2.082346 1.413974 1.391466 1.462074 1.627551 1.183712 1.635684 1.245515 1.263499 2.250460 1.375346 1.543317 1.358391 1.818390 1.765191 2.024890 1.694827 2.058874 2.051743 1.854196 1.147324 2.256905 2.578692 1.836175 2.446937 1.857377 1.499981 1.438111 1.740004 2.105536 2.209933 2.344538 1.703987 2.952646 1.737897 1.969360 1.347081 1.655955 1.279101 1.190411 1.331013 2.447550 1.323236 1.924040 1.794087 2.076838 2.052711 1.190278 0.957489 1.839362 1.732196 2.087799 1.248887 1.509262 1.881818 1.144035 1.294705 1.986327 1.423725 1.351873 1.385396 1.519168 1.797827 1.854129 1.529797 1.629508 1.992911 1.615753 1.720576 1.934797 1.399732 1.806408 1.561359 1.988059 1.882256 1.884038 1.738738 1.901652 2.118759 2.089431 2.252808 2.172180 1.608998 1.971281 2.335507 2.233713 1.585648 2.001891 2.149413 2.552900 2.340847 2.065609 2.642693 2.567498 2.450600 2.285956 2.492232 2.604456 2.982081 3.169057 2.300218 2.288239 2.339237 2.640091 2.320989 2.315037 2.643123 2.386354 2.470205 2.702892 2.445785 2.392414 2.517556 2.617838 2.860672 2.722260 2.329342 2.602929 2.801250 2.975192 2.861142 2.781032 2.847291 2.868378 2.628951 3.056219 3.044479 3.137359 3.046431 2.997997 2.853736 2.951049 2.921936 2.547184 3.136185 2.710721 2.781116 2.655998 2.802979 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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 0.74112 1.22721 0.97975 1.00525 1.09624 0.88574 1.78831 1.79620 1.80867 0.21212 0.21089 0.20896 0.57411 0.67609 0.83364 0.28761 0.46733 0.83351 1.13235 0.85939 0.95201 0.89238 1.14275 1.05463 1.25157 0.37629 0.28052 0.49516 1.13256 0.85912 0.97703 0.86772 1.10730 1.22123 1.03998 0.26763 0.38110 0.38241 1.13276 0.85883 0.99102 0.93006 1.37032 0.88513 1.03013 0.45276 0.19987 0.35995 1.13276 0.85882 0.99167 0.92946 1.07916 1.15846 1.04749 0.29549 0.34512 0.36724 1.15966 0.83047 0.89398 0.64565 0.99497 0.95248 0.96273 0.15871 0.08968 0.29430 1.17449 0.81379 0.74229 0.73545 0.86062 0.91707 0.76673 0.00806 0.17758 0.26057 1.17429 0.81394 0.74927 0.46032 0.91284 0.87921 0.83206 -0.34861 -0.03860 0.20950 1.17438 0.81390 0.75599 0.60845 0.95839 0.91919 0.73420 0.19870 0.11049 0.18405 1.17435 0.81398 0.76533 0.35125 0.80147 0.92550 0.86164 -0.09983 -0.20604 0.19262 1.17435 0.81404 0.75385 0.51987 0.94593 0.89896 0.77999 0.00061 -0.03829 0.20572 1.17440 0.81399 0.75782 0.57377 0.91364 0.94971 0.74471 0.09997 0.17110 0.20571 1.17444 0.81395 0.74178 0.60894 0.82300 0.82105 0.92321 0.21029 0.08465 0.05075 1.17443 0.81406 0.75731 0.52327 0.81225 0.87277 0.91653 0.12044 0.13444 0.10181 1.17442 0.81406 0.75727 0.52174 0.81290 0.85259 0.93612 0.12451 0.02717 0.20176 1.17461 0.81384 0.80400 0.23835 0.80335 0.89842 0.74789 0.08790 0.14044 0.17158 1.17443 0.81416 0.75786 0.52015 0.81128 0.85322 0.93570 0.15662 0.05736 0.12997 1.17443 0.81416 0.75782 0.52052 0.81061 0.86522 0.92443 0.15201 0.13641 0.05621 1.17444 0.81417 0.75787 0.53737 0.81890 0.87304 0.90532 0.20244 0.15771 -0.01814 0.50085 0.16608 0.51033 0.21774 0.50575 0.20192 0.51281 0.22413 0.51284 0.22372 0.51438 0.24733 0.51437 0.24725 0.51458 0.24832 0.46993 0.13601 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 S O O O O N C C C C C C C C C C C C C H H H H H H H H H 0.367246 -0.437044 -0.236070 -0.210829 -0.205669 0.017363 -0.456656 0.355790 -0.457742 0.419739 -0.055023 -0.404816 -0.252060 -0.227298 -0.222542 0.119626 -0.210744 -0.211805 -0.223110 0.333064 0.271922 0.292332 0.263057 0.263438 0.238291 0.238376 0.237102 0.394060 0.00000 2.12150395e+00 2.53419605e-01 9.25330307e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.3923 0.6441 0.2352 5.4358 -134.2470 -109.5826 -109.0531 24.1784 6.8367 0.4395 -16.6194 8.0450 8.5744 24.1784 6.8367 0.4395 156.8608 9.9153 -8.1584 -14.5342 18.6557 -1.1136 6.3907 18.7606 -21.7728 -4.6468 -6594.9158 -1984.4020 -484.4268 -35.2450 -47.4735 -75.8016 -184.2322 -119.6684 -256.8079 -1258.4022 -960.5959 -433.1448 -84.7363 24.4215 -89.6439 0 -1253.2783708 5.939E-9 3.022E-5 -12.3561403,5.9812549,6.3748853,17.9760232,5.0829122,0.3267543 C01 [X(C13H9N1O4S1)] 2.1215039 0.2534196 0.092533 @ 0.000042738 -0.000032261 0.000006723 -0.000020604 0.000017454 -0.000010021 -0.000027900 -0.000007660 -0.000008862 -0.000027757 0.000038823 0.000012131 -0.000041457 -0.000016208 0.000002245 0.000070981 -0.000012387 -0.000033556 -0.000109470 0.000013045 -0.000014055 0.000077028 -0.000038589 -0.000021349 -0.000092010 -0.000009084 -0.000001081 0.000070541 -0.000038133 -0.000003210 0.000039466 -0.000022860 -0.000001671 -0.000068085 0.000041080 0.000006269 0.000031513 0.000035621 0.000000333 -0.000004264 -0.000005566 0.000001872 -0.000004499 -0.000000291 -0.000002001 0.000038408 0.000057278 0.000088844 0.000002662 0.000009880 -0.000020486 -0.000002801 -0.000010851 0.000013186 -0.000003230 0.000000138 -0.000000410 0.000011015 0.000003067 0.000003450 -0.000002466 -0.000005426 -0.000005669 0.000007985 -0.000012942 -0.000010232 -0.000003087 0.000008475 -0.000003833 0.000000610 -0.000007288 0.000004981 -0.000004353 0.000005499 -0.000004339 -0.000001687 -0.000006944 -0.000004307 -0.000005938 -0.000002382 -0.000008279 0.000026661 -0.000001488 0.000013326 266.2083999999998 AuxInfo=1/0/N:19,17,18,14,15,12,11,9,10,13,8,7,16,6,2,3,4,5,1/E:(2,3)(4,5)(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:28SOO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s4s5;s1;s7;s8;s6s9;s7;s10s11;s1;s13;s13;s2s3s8;s14;s15;s17s18;s9;s11;s12;s14;s15;s17;s18;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000238950 EM64L-G09RevD.01 10-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C13H9NO4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 266.2083999999998 0 1 AuxInfo=1/0/N:19,17,18,14,15,12,11,9,10,13,8,7,16,6,2,3,4,5,1/E:(2,3)(4,5)(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:28SOO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s4s5;s1;s7;s8;s6s9;s7;s10s11;s1;s13;s13;s2s3s8;s14;s15;s17s18;s9;s11;s12;s14;s15;s17;s18;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4994.inp" -scrdir="/scratch/" chk=000238950-Freq.chk nprocshared=4 mem=3GB #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 000238950 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 32 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000137 0.000043 0.083221 0.032086 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.922741e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1426.0954195499 216 504 216 71 71 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 28 28 28 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 0 266.2083999999998 AuxInfo=1/0/N:19,17,18,14,15,12,11,9,10,13,8,7,16,6,2,3,4,5,1/E:(2,3)(4,5)(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:28SOO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s4s5;s1;s7;s8;s6s9;s7;s10s11;s1;s13;s13;s2s3s8;s14;s15;s17s18;s9;s11;s12;s14;s15;s17;s18;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.550987 0.000000 2.777222 2.319915 0.000000 6.836280 6.237683 7.241667 0.000000 6.845768 4.729296 6.339042 2.283760 0.000000 6.138715 4.981101 6.157534 1.293662 1.292107 0.000000 1.832316 3.745850 2.971046 5.039662 5.047750 4.306407 0.000000 2.845380 2.402052 2.441496 4.813093 4.191568 3.787751 1.437621 0.000000 4.160504 2.711345 3.678709 3.642040 2.776190 2.486365 2.468437 1.415582 0.000000 4.662095 4.114092 4.873871 2.373471 2.377382 1.476625 2.829784 2.440096 1.403353 0.000000 2.838687 4.857303 4.386420 4.175701 4.803082 3.775755 1.421953 2.458665 2.821541 2.426183 0.000000 4.151469 5.018856 5.174171 2.775344 3.654800 2.496471 2.462613 2.841908 2.454783 1.414181 1.401033 0.000000 1.857673 6.275650 4.634308 7.132301 7.702385 6.749762 2.852379 4.232747 5.300342 5.343616 2.987292 4.366732 0.000000 2.834704 7.098262 5.483910 7.556552 8.292488 7.287282 3.687416 5.045334 6.024998 5.948484 3.610149 4.882424 1.413731 0.000000 2.835167 7.030600 5.458913 7.478739 8.204986 7.205577 3.642160 4.985729 5.951250 5.873440 3.563235 4.819776 1.413926 2.458135 0.000000 3.151805 1.400525 1.256404 6.123683 5.094257 4.983993 2.546205 1.484470 2.498712 3.789416 3.831270 4.326130 4.899536 5.746248 5.695314 0.000000 4.153041 8.459871 6.865327 8.261891 9.282041 8.181263 4.918589 6.322827 7.200389 6.936035 4.566873 5.716942 2.443078 1.414829 2.833063 7.111523 0.000000 4.153156 8.402819 6.845195 8.189813 9.203130 8.107691 4.884192 6.274840 7.138129 6.870965 4.529063 5.662627 2.443042 2.833157 1.414482 7.070090 2.451152 0.000000 4.674746 9.037142 7.451244 8.556915 9.700435 8.557237 5.414275 6.850358 7.691367 7.348780 4.958450 6.064866 2.820281 2.451890 2.451777 7.684376 1.414697 1.414941 0.000000 5.021212 2.318941 3.957224 3.982868 2.448245 2.699792 3.458911 2.175929 1.092117 2.169566 3.913635 3.442682 6.310704 7.043987 6.965458 2.700935 8.255023 8.187487 8.765699 0.000000 2.966205 5.847814 5.078121 4.823956 5.766759 4.649661 2.177712 3.450626 3.914174 3.414721 1.092655 2.155556 2.411168 2.886640 2.865202 4.718316 3.627650 3.609702 3.937084 5.006250 0.000000 5.019529 6.073679 6.255083 2.435417 3.981836 2.699055 3.459302 3.934905 3.436740 2.172130 2.180872 1.093216 4.901069 5.267609 5.209828 5.418920 5.870367 5.817568 6.123160 4.333492 2.503109 0.000000 2.952461 6.838362 5.270517 7.588330 8.178926 7.247616 3.727368 4.931373 5.907171 5.924843 3.799560 4.996696 2.177325 1.094892 3.446755 5.538004 2.186034 3.927996 3.447676 6.865058 3.290274 5.452125 0.000000 2.952973 6.713695 5.224157 7.451689 8.022089 7.102496 3.648148 4.823264 5.773960 5.791656 3.721083 4.888766 2.177412 3.446659 1.094885 5.444174 3.927885 2.185716 3.447605 6.722329 3.257675 5.353977 4.345169 0.000000 5.009356 9.187718 7.622639 8.796956 9.888497 8.779756 5.720212 7.079939 7.906507 7.596248 5.322716 6.377510 3.434968 2.176101 3.928280 7.865771 1.095231 3.444744 2.181784 8.946958 4.404081 6.452756 2.514754 5.023079 0.000000 5.009728 9.094587 7.590673 8.676764 9.756991 8.658049 5.667909 7.004021 7.805942 7.490825 5.265312 6.291171 3.435059 3.928387 2.175954 7.799454 3.444629 1.095242 2.181876 8.836408 4.378051 6.367558 5.023206 2.514650 4.351555 0.000000 5.769805 10.118752 8.545988 9.284959 10.578803 9.395662 6.467987 7.905155 8.690343 8.257835 5.913282 6.925605 3.915774 3.443877 3.443735 8.772361 2.179460 2.179695 1.095494 9.773125 4.853817 6.857772 4.353364 4.353269 2.513114 2.513178 0.000000 4.994110 0.994254 2.385184 7.223842 5.639564 5.960008 4.493585 3.257326 3.702973 5.106235 5.708006 5.972877 6.804630 7.629919 7.569219 1.963698 9.016662 8.965089 9.610931 3.276591 6.649556 7.039129 7.336385 7.224281 9.739355 9.654745 10.703075 0.000000 C13H9NO4S 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 0 266.2083999999998 AuxInfo=1/0/N:19,17,18,14,15,12,11,9,10,13,8,7,16,6,2,3,4,5,1/E:(2,3)(4,5)(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:28SOO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s4s5;s1;s7;s8;s6s9;s7;s10s11;s1;s13;s13;s2s3s8;s14;s15;s17s18;s9;s11;s12;s14;s15;s17;s18;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5045987 0.2041003 0.1533854 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= 9316 NPrTT= 48011 LenC2= 8000 LenP2D= 25710. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 4.84D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 208 208 208 209 209 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1252.81449430403 -1252.69292963992 0.121564664104 -1253.16654956292 -0.473619923002 -1253.10250583981 0.064043723120 -1253.23470501148 -0.132199171674 -1253.27438628935 -0.039681277873 -1253.27329428568 0.001092003677 -1253.27594280637 -0.002648520693 -1253.27836452178 -0.002421715413 -1253.27837768128 -0.000013159502 -1253.27838044231 -0.000002761029 -1253.27834074332 0.000039698994 -1253.27834079462 -0.000000051305 -1253.27834047246 0.000000322161 -1253.27834083500 -0.000000362540 -1253.27834113902 -0.000000304017 -1253.27834115059 -0.000000011573 -1253.27834115110 -0.000000000505 -1253.27834115118 -0.000000000085 -1253.27834115122 -0.000000000040 -1253.27834115 20 1.248267327912e+03 -5.795588859601e+03 1.867947770988e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279905332. IVT= 161518 IEndB= 161518 NGot= 402653184 MDV= 127856901 LenX= 127856901 LenY= 127809804 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= 23436 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 402652684 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=279752354. 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.18D-14 1.15D-09 XBig12= 9.24D+02 2.18D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.18D-14 1.15D-09 XBig12= 6.07D+02 6.46D+00. 84 vectors produced by pass 2 Test12= 1.18D-14 1.15D-09 XBig12= 2.64D+00 2.37D-01. 84 vectors produced by pass 3 Test12= 1.18D-14 1.15D-09 XBig12= 3.72D-03 7.14D-03. 78 vectors produced by pass 4 Test12= 1.18D-14 1.15D-09 XBig12= 6.31D-07 1.22D-04. 24 vectors produced by pass 5 Test12= 1.18D-14 1.15D-09 XBig12= 5.37D-11 1.23D-06. 3 vectors produced by pass 6 Test12= 1.18D-14 1.15D-09 XBig12= 1.19D-14 1.68D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 441 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 198.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 287.135 -4.464 199.137 -1.597 -0.372 108.386 572.441 11.651 484.758 -6.180 -0.978 209.843 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1711.300S 2018-01-10T23:35:59.000+01:00 -88.12527 -18.82647 -18.80064 -18.80060 -18.78468 -14.21215 -10.05734 -9.98599 -9.98179 -9.96411 -9.95952 -9.95160 -9.95137 -9.94430 -9.93659 -9.93656 -9.93450 -9.93425 -9.93407 -7.72556 -5.74869 -5.74317 -5.73552 -1.10964 -1.03420 -0.95423 -0.95364 -0.83619 -0.80947 -0.77217 -0.74000 -0.72428 -0.70308 -0.68194 -0.63768 -0.62507 -0.58719 -0.57315 -0.55600 -0.53312 -0.50606 -0.48798 -0.47429 -0.47023 -0.45657 -0.44946 -0.43172 -0.43058 -0.43025 -0.42348 -0.41998 -0.41750 -0.40140 -0.38705 -0.36449 -0.36124 -0.35519 -0.34871 -0.33945 -0.33113 -0.31252 -0.29920 -0.28768 -0.27351 -0.26563 -0.26090 -0.25528 -0.25441 -0.24415 -0.23911 -0.22452 -0.13997 -0.11259 -0.07516 -0.06665 -0.05949 -0.01634 -0.00186 0.00871 0.02807 0.05868 0.07225 0.07947 0.09439 0.10426 0.11300 0.11933 0.12368 0.12814 0.13341 0.13852 0.14070 0.15448 0.17218 0.18132 0.19428 0.19989 0.20028 0.21504 0.22924 0.23288 0.24123 0.24864 0.25712 0.26281 0.27153 0.28370 0.28667 0.29933 0.30890 0.31362 0.31632 0.31729 0.32846 0.33706 0.34350 0.34640 0.35064 0.35566 0.35739 0.36681 0.37010 0.38387 0.38584 0.39181 0.39875 0.39968 0.41158 0.41750 0.42550 0.43543 0.44225 0.46414 0.48379 0.49581 0.49842 0.50300 0.51611 0.53285 0.53439 0.55146 0.56756 0.56914 0.58414 0.58533 0.59136 0.59357 0.61399 0.63070 0.64299 0.65610 0.65996 0.67055 0.68144 0.69271 0.71876 0.72706 0.72997 0.73240 0.77862 0.78686 0.79236 0.81050 0.83518 0.85297 0.87801 0.88704 0.89788 0.91342 0.92528 0.92622 0.97934 0.99312 0.99733 1.02384 1.04657 1.07735 1.09254 1.10187 1.12660 1.13145 1.15806 1.22875 1.25720 1.28300 1.32289 1.37228 1.44417 1.46124 1.54627 1.58940 1.70281 1.75225 5.13517 5.13758 5.29085 7.51104 22.22000 22.29266 22.46891 22.50658 22.52397 22.54784 22.56254 22.61376 22.63025 22.65214 22.67343 22.74298 22.75371 31.34224 41.44747 41.44831 41.52520 41.55788 191.78007 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 S O O O O N C C C C C C C C C C C C C H H H H H H H H H 0.367279 -0.437050 -0.236083 -0.210832 -0.205671 0.017355 -0.456913 0.355956 -0.457563 0.419737 -0.054986 -0.404848 -0.252043 -0.227306 -0.222561 0.119666 -0.210776 -0.211750 -0.223162 0.333000 0.271910 0.292309 0.263048 0.263457 0.238306 0.238358 0.237114 0.394050 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 O N C C C C C C C C C C C C C 0.367279 -0.043000 -0.236083 -0.210832 -0.205671 0.017355 -0.456913 0.355956 -0.124563 0.419737 0.216924 -0.112539 -0.252043 0.035742 0.040896 0.119666 0.027530 0.026608 0.013952 0.00000 2.12620264e+00 2.30835817e-01 1.02008771e-02 2.87134712e+02 -4.46438313e+00 1.99137183e+02 -1.59704480e+00 -3.72241583e-01 1.08386063e+02 -9.3199 -5.6876 -1.0253 -0.0016 -0.0013 -0.0013 18.5076 33.4174 51.8706 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 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 18.3330 33.3756 51.8625 54.8736 72.6014 89.9858 144.6616 154.0669 158.4727 210.2907 267.6091 286.5216 289.1451 315.4889 343.5488 401.3446 412.5694 431.2047 451.6193 496.4960 500.0520 529.6945 573.7800 583.8480 609.5980 612.0657 665.6479 672.5735 674.6518 697.8407 718.8448 734.9844 761.2581 772.5549 849.5087 859.1141 867.7157 932.1781 975.1693 981.0861 984.7722 1002.0681 1002.1401 1003.0104 1013.2078 1043.8132 1072.5360 1073.3022 1099.2151 1139.0358 1158.6302 1174.4511 1183.4648 1213.8679 1255.7489 1302.1879 1317.0729 1362.9627 1373.3299 1397.2075 1404.2909 1425.9654 1449.9025 1458.8181 1565.2816 1586.1898 1587.2000 1599.6760 1629.8935 3133.6171 3142.1492 3152.8068 3161.5460 3166.7530 3172.9941 3185.7275 3195.0218 3538.2621 5.3386 4.7183 6.4728 13.0566 10.7313 8.5352 9.0857 4.8484 8.5852 5.5836 6.1472 7.3043 8.0445 11.2403 12.6660 2.8148 11.5246 3.0576 5.4522 3.9727 6.3022 5.4723 6.1462 1.2665 6.4810 5.4178 5.7952 6.8855 6.8982 2.1696 5.3469 9.1378 1.5641 5.4390 1.3364 1.3044 7.7550 1.3665 1.4830 1.3901 6.4244 4.1744 1.3746 1.3512 3.6139 4.4765 1.6094 2.4234 1.7072 2.3350 1.4861 1.0546 1.1192 6.7605 1.4763 1.3155 2.5063 8.6354 9.8119 11.1955 4.2108 2.0711 2.7903 2.0885 7.7884 5.9913 6.2849 7.3996 8.8035 1.0852 1.0884 1.0929 1.0971 1.0883 1.1017 1.0963 1.0922 1.0644 0.0011 0.0031 0.0103 0.0232 0.0333 0.0407 0.1120 0.0678 0.1270 0.1455 0.2594 0.3533 0.3963 0.6592 0.8808 0.2671 1.1558 0.3350 0.6552 0.5770 0.9285 0.9046 1.1922 0.2544 1.4190 1.1958 1.5129 1.8351 1.8499 0.6225 1.6279 2.9084 0.5340 1.9126 0.5682 0.5672 3.4402 0.6996 0.8309 0.7884 3.6707 2.4697 0.8133 0.8009 2.1859 2.8736 1.0908 1.6448 1.2153 1.7849 1.1754 0.8570 0.9236 5.8691 1.3716 1.3143 2.5616 9.4515 10.9031 12.8770 4.8925 2.4812 3.4560 2.6187 11.2430 8.8814 9.3286 11.1563 13.7791 6.2787 6.3313 6.4005 6.4608 6.4300 6.5350 6.5552 6.5692 7.8512 0.0039 0.5622 0.5485 0.3784 2.0536 0.7436 6.0706 0.0097 0.5215 0.4922 3.1836 1.9744 0.2288 3.6284 8.4093 0.0465 9.2059 12.2464 10.8936 0.4643 13.0755 4.3500 23.5123 120.5502 0.0800 59.9765 56.1452 2.7101 3.2995 44.8366 1.2598 7.4394 69.3976 7.2452 12.4758 7.4871 28.4648 2.2899 19.7531 0.0578 26.2606 240.5231 6.6450 8.8378 6.2327 77.2649 7.8263 3.8444 52.2143 39.7870 54.2367 0.0013 14.4147 558.7584 18.4432 1.0378 81.4601 149.6650 1.4728 1.6934 27.2983 11.5984 64.6986 15.3136 44.1756 8.3902 1.4874 56.3727 293.1863 0.2167 3.1220 10.8583 17.8439 3.4038 20.3019 0.7190 13.4877 74.4291 16 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.00 0.00 -0.14 0.01 0.00 0.20 0.00 0.00 -0.08 0.00 0.00 0.00 0.00 0.00 0.16 0.00 0.00 0.05 0.00 0.00 -0.11 0.00 0.00 -0.01 0.00 0.00 0.04 0.00 0.00 -0.01 0.00 0.00 -0.17 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