Gaussian 09 GINC-KIMIK2073 CBGUSER 000071002 EM64L-G09RevD.01 8-Jun-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 182.11189999999993 0 1 AuxInfo=1/0/N:6,14,12,13,10,11,5,7,8,9,4,2,1,3/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,12.1,14.1/rA:25OO1O1NCCC3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s5;;s2s4s7;s1s3s5;s7;s7;s10;s11;s12s13;s5;s4;s6;s6;s6;s10;s11;s12;s13;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14624.inp" -scrdir="/scratch/" chk=000071002.chk nprocshared=4 mem=3GB #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 000071002 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 10 10 11 11 12 12 13 13 14 9 25 8 9 5 8 16 6 9 15 17 18 19 8 10 11 12 20 13 21 14 22 14 23 24 1.36 0.981 1.2306 1.2243 1.4634 1.3805 1.0145 1.5002 1.5163 1.0964 1.0954 1.0953 1.0962 1.4696 1.3873 1.3872 1.3949 1.0864 1.395 1.0855 1.3948 1.0861 1.3948 1.0862 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 5 5 8 4 4 4 6 6 9 5 5 5 17 17 18 8 8 10 2 2 4 1 1 3 7 7 12 7 7 13 10 10 14 11 11 14 12 12 13 1 4 4 4 5 5 5 5 5 5 6 6 6 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 25 8 16 16 6 9 15 9 15 15 17 18 19 18 19 19 10 11 11 4 7 7 3 5 5 12 20 20 13 21 21 14 22 22 14 23 23 13 24 24 111.8345 121.4841 116.7933 121.4235 110.3243 107.7965 107.8442 112.3066 110.1678 108.2586 111.4346 110.9983 111.4408 108.0002 107.4884 107.285 119.4392 119.4537 121.1071 123.7515 121.3445 114.8879 122.5671 111.8756 125.5541 119.4492 121.5245 119.0257 119.4368 123.1653 117.3541 119.9974 120.0116 119.991 120.0046 120.0348 119.9583 120.0048 119.9954 119.9996 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 25 25 8 8 8 16 16 16 5 5 16 16 4 4 4 9 9 9 15 15 15 4 4 6 6 15 15 10 10 11 11 8 8 11 11 8 8 10 10 7 7 20 20 7 7 21 21 10 10 22 22 11 11 23 23 1 1 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 9 9 5 5 5 5 5 5 8 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 3 5 6 9 15 6 9 15 2 7 2 7 17 18 19 17 18 19 17 18 19 1 3 1 3 1 3 2 4 2 4 12 20 12 20 13 21 13 21 14 22 14 22 14 23 14 23 13 24 13 24 12 24 12 24 -0.2576 -179.6343 90.463 -146.5806 -29.9001 -83.3392 39.6172 156.2977 0.0073 -178.5466 173.5228 -5.0311 -59.9323 179.651 60.1355 179.7861 59.3693 -60.1462 59.0253 -61.3915 179.093 145.5667 -33.7876 -92.6984 87.9473 29.1565 -150.1978 -25.5679 153.0242 154.4184 -26.9894 179.9956 -0.262 0.0094 179.7518 -179.9898 -2.462 -0.0036 177.5242 -0.0167 179.9675 -179.7656 0.2186 0.0052 179.4465 -177.6649 1.7764 0.0183 -179.8748 -179.9659 0.141 -0.0126 179.8805 -179.4543 0.4388 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 130 150 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 25 25 25 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= 5671 NPrTT= 29247 LenC2= 5171 LenP2D= 17600. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 9.41D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 130 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00136 0.00291 0.00695 0.00765 0.01272 0.01910 0.01943 0.02152 0.02157 0.02158 0.02160 0.02177 0.02192 0.02222 0.02235 0.02259 0.04170 0.04845 0.05202 0.05577 0.05922 0.06140 0.06362 0.13927 0.15637 0.15721 0.15981 0.16000 0.16002 0.16007 0.16060 0.16082 0.16222 0.17349 0.18091 0.21921 0.21998 0.22207 0.23550 0.24022 0.24857 0.25200 0.25500 0.27764 0.29789 0.32163 0.34023 0.34151 0.34220 0.34315 0.35232 0.35254 0.35267 0.35297 0.35471 0.37260 0.38381 0.42350 0.43280 0.45448 0.46415 0.46504 0.47641 0.48883 0.50276 0.51016 0.53139 0.86594 0.92324 RFO step: Lambda=-2.99369555D-08. 1 2 0.00095310 0.00000037 0.00000022 0.00000004 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 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 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 2.62758 1.88123 2.41037 2.36887 2.77134 2.61345 1.93320 2.93914 2.87964 2.09134 2.08187 2.08393 2.08616 2.84931 2.68041 2.68373 2.66432 2.06904 2.66837 2.07255 2.67413 2.07013 2.67262 2.07012 2.07054 1.91630 2.11154 2.03457 2.13665 1.96992 1.87435 1.89827 1.93622 1.87918 1.90504 1.88563 1.92655 1.93445 1.90541 1.90498 1.90642 2.04329 2.15978 2.07995 2.11211 2.12883 2.04224 2.14378 1.94858 2.19063 2.10323 2.05742 2.12251 2.09949 2.11570 2.06756 2.09587 2.09238 2.09493 2.09747 2.09032 2.09537 2.09025 2.09775 2.09516 -0.00452 3.11715 1.34519 -2.79852 -0.73904 -1.82731 0.31216 2.37165 -0.05437 3.09261 3.11998 -0.01624 -1.03926 -3.12153 1.04710 3.13944 1.05718 -1.05738 1.05597 -1.02630 -3.14085 2.98228 -0.17988 -1.14070 1.98031 0.92720 -2.23497 -0.23581 2.90034 2.88621 -0.26082 3.13817 0.00369 0.01522 -3.11927 -3.13387 -0.02437 -0.01223 3.09726 -0.00643 3.13732 3.12779 -0.01165 0.00049 3.13420 -3.10988 0.02383 -0.00548 -3.13951 3.13395 -0.00008 0.00843 -3.14071 -3.12526 0.00878 0.00006 -0.00001 -0.00005 -0.00007 0.00001 0.00005 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00006 -0.00003 -0.00007 -0.00006 0.00007 -0.00003 0.00013 -0.00015 0.00000 -0.00001 -0.00002 0.00001 -0.00007 -0.00003 -0.00001 0.00000 -0.00001 0.00003 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00005 -0.00010 0.00005 0.00006 0.00000 0.00007 -0.00002 0.00002 -0.00016 0.00009 0.00000 -0.00005 0.00001 0.00006 -0.00001 -0.00001 0.00004 -0.00003 -0.00001 -0.00009 0.00000 0.00009 0.00000 -0.00005 0.00005 0.00001 0.00006 -0.00007 0.00002 0.00012 -0.00014 0.00001 0.00003 -0.00003 -0.00002 0.00004 -0.00002 0.00000 -0.00001 0.00002 0.00015 0.00012 -0.00022 -0.00015 -0.00001 -0.00004 0.00003 0.00017 0.00027 0.00033 0.00008 0.00014 0.00002 -0.00002 0.00002 -0.00008 -0.00013 -0.00009 -0.00011 -0.00015 -0.00011 -0.00025 -0.00027 -0.00019 -0.00021 -0.00031 -0.00034 0.00096 0.00089 0.00110 0.00104 0.00002 -0.00004 -0.00012 -0.00018 -0.00009 -0.00004 0.00006 0.00010 0.00008 0.00008 0.00015 0.00015 0.00002 0.00006 -0.00002 0.00002 0.00000 -0.00002 0.00001 -0.00002 -0.00005 -0.00003 -0.00010 -0.00007 0.00010 0.00003 -0.00002 -0.00002 0.00006 0.00004 0.00001 0.00001 0.00006 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00002 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 0.00005 -0.00002 -0.00004 -0.00001 0.00007 0.00007 -0.00001 -0.00005 -0.00008 -0.00007 -0.00003 -0.00004 0.00006 0.00007 0.00001 -0.00003 0.00006 -0.00003 0.00003 -0.00002 -0.00001 -0.00006 0.00000 0.00006 0.00002 0.00004 -0.00007 0.00001 0.00002 -0.00003 0.00000 -0.00002 0.00002 0.00001 -0.00003 0.00002 -0.00002 -0.00001 0.00002 -0.00005 -0.00007 -0.00014 -0.00010 -0.00012 -0.00019 -0.00015 -0.00017 0.00005 0.00012 0.00010 0.00017 -0.00008 -0.00009 -0.00006 -0.00017 -0.00018 -0.00015 -0.00003 -0.00004 -0.00001 0.00010 0.00007 0.00014 0.00011 0.00002 -0.00001 0.00044 0.00037 0.00039 0.00031 0.00002 -0.00005 0.00008 0.00000 0.00001 0.00006 -0.00005 0.00000 -0.00007 -0.00003 0.00001 0.00005 0.00002 0.00003 -0.00003 -0.00003 0.00004 0.00004 0.00000 0.00000 -0.00001 -0.00002 -0.00002 -0.00002 0.00013 -0.00003 -0.00005 -0.00010 0.00000 0.00012 -0.00003 0.00013 -0.00008 0.00001 -0.00003 -0.00001 0.00001 -0.00007 -0.00005 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00007 -0.00004 0.00003 0.00002 -0.00001 0.00015 0.00006 0.00002 -0.00021 0.00001 -0.00007 -0.00008 -0.00003 0.00012 0.00006 0.00000 0.00001 0.00003 -0.00004 -0.00006 -0.00002 0.00008 -0.00006 -0.00005 0.00010 0.00003 0.00010 -0.00013 0.00003 0.00014 -0.00017 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00002 -0.00002 0.00004 0.00010 0.00005 -0.00036 -0.00025 -0.00013 -0.00023 -0.00011 0.00000 0.00032 0.00045 0.00018 0.00031 -0.00006 -0.00012 -0.00004 -0.00025 -0.00031 -0.00024 -0.00013 -0.00019 -0.00012 -0.00015 -0.00020 -0.00005 -0.00011 -0.00030 -0.00035 0.00140 0.00127 0.00149 0.00135 0.00004 -0.00010 -0.00004 -0.00018 -0.00008 0.00002 0.00001 0.00011 0.00001 0.00005 0.00016 0.00020 0.00004 0.00009 -0.00006 -0.00001 0.00004 0.00002 0.00000 -0.00002 -0.00006 -0.00004 -0.00012 -0.00010 2.62771 1.88120 2.41032 2.36877 2.77135 2.61357 1.93317 2.93928 2.87956 2.09135 2.08184 2.08393 2.08617 2.84924 2.68036 2.68374 2.66433 2.06903 2.66838 2.07253 2.67413 2.07013 2.67263 2.07011 2.07054 1.91637 2.11149 2.03460 2.13667 1.96991 1.87449 1.89832 1.93624 1.87897 1.90504 1.88556 1.92647 1.93442 1.90554 1.90504 1.90642 2.04330 2.15981 2.07991 2.11205 2.12881 2.04232 2.14372 1.94853 2.19074 2.10327 2.05752 2.12238 2.09953 2.11584 2.06739 2.09587 2.09239 2.09492 2.09746 2.09032 2.09538 2.09023 2.09773 2.09520 -0.00441 3.11720 1.34483 -2.79877 -0.73917 -1.82754 0.31205 2.37165 -0.05405 3.09306 3.12015 -0.01593 -1.03931 -3.12164 1.04706 3.13919 1.05687 -1.05761 1.05584 -1.02649 -3.14097 2.98214 -0.18009 -1.14075 1.98021 0.92690 -2.23532 -0.23441 2.90161 2.88770 -0.25946 3.13822 0.00359 0.01518 -3.11945 -3.13394 -0.02436 -0.01222 3.09737 -0.00642 3.13737 3.12795 -0.01145 0.00053 3.13429 -3.10994 0.02383 -0.00544 -3.13949 3.13396 -0.00009 0.00837 -3.14076 -3.12538 0.00868 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000071 0.000012 0.003569 0.000953 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.710440e-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 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 10 10 11 11 12 12 13 13 14 9 25 8 9 5 8 16 6 9 15 17 18 19 8 10 11 12 20 13 21 14 22 14 23 24 1.3905 0.9955 1.2755 1.2536 1.4665 1.383 1.023 1.5553 1.5238 1.1067 1.1017 1.1028 1.1039 1.5078 1.4184 1.4202 1.4099 1.0949 1.412 1.0967 1.4151 1.0955 1.4143 1.0955 1.0957 -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|-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 9 5 5 8 4 4 4 6 6 9 5 5 5 17 17 18 8 8 10 2 2 4 1 1 3 7 7 12 7 7 13 10 10 14 11 11 14 12 12 13 1 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 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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 25 25 8 8 8 16 16 16 5 5 16 16 4 4 4 9 9 9 15 15 15 4 4 6 6 15 15 10 10 11 11 8 8 11 11 8 8 10 10 7 7 20 20 7 7 21 21 10 10 22 22 11 11 23 1 1 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 9 9 5 5 5 5 5 5 8 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 3 5 6 9 15 6 9 15 2 7 2 7 17 18 19 17 18 19 17 18 19 1 3 1 3 1 3 2 4 2 4 12 20 12 20 13 21 13 21 14 22 14 22 14 23 14 23 13 24 13 24 12 24 12 -0.2587 178.5993 77.0739 -160.3434 -42.3437 -104.697 17.8857 135.8854 -3.1149 177.1933 178.7614 -0.9304 -59.5452 -178.8503 59.9947 179.8769 60.5717 -60.5833 60.5026 -58.8025 -179.9575 170.8723 -10.3065 -65.3575 113.4636 53.1245 -128.0544 -13.5112 166.1774 165.3676 -14.9438 179.8041 0.2112 0.8718 -178.7211 -179.5573 -1.3965 -0.7007 177.4601 -0.3686 179.7552 179.209 -0.6673 0.0279 179.5764 -178.1831 1.3655 -0.3137 -179.8804 179.5624 -0.0043 0.4831 -179.9496 -179.0642 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 182.11189999999993 AuxInfo=1/0/N:6,14,12,13,10,11,5,7,8,9,4,2,1,3/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,12.1,14.1/rA:25OO1O1NCCC3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s5;;s2s4s7;s1s3s5;s7;s7;s10;s11;s12s13;s5;s4;s6;s6;s6;s10;s11;s12;s13;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.843993 0.000000 2.267418 4.913867 0.000000 3.540863 2.303871 2.790132 0.000000 2.384471 2.837392 2.440708 1.463376 0.000000 3.225697 3.477513 3.262843 2.432501 1.500187 0.000000 5.807423 2.356964 4.913571 2.402706 3.781021 4.502425 0.000000 4.594497 1.230568 4.126902 1.380516 2.481422 3.272794 1.469557 0.000000 1.360036 4.174584 1.224296 2.407716 1.516324 2.505322 4.738949 3.649486 0.000000 7.037374 2.840073 6.261169 3.631892 4.901358 5.412106 1.387287 2.467428 6.016712 0.000000 5.957567 3.556369 4.641189 2.792645 4.239944 5.097181 1.387201 2.467537 4.801215 2.416067 0.000000 8.209729 4.218914 7.200885 4.770754 6.135733 6.653155 2.402696 3.746495 7.125644 1.394856 2.789884 0.000000 7.305449 4.730837 5.847489 4.167622 5.621586 6.399710 2.402584 3.746578 6.134117 2.789646 1.394988 2.415901 0.000000 8.325917 4.995563 7.024792 4.984856 6.437076 7.077913 2.774248 4.243804 7.175465 2.415853 2.416090 1.394766 1.394808 0.000000 2.445901 2.494388 3.238772 2.080086 1.096365 2.141659 4.019515 2.587853 2.131423 5.018120 4.665285 6.329196 6.053348 6.766707 0.000000 3.867555 3.206365 2.470169 1.014488 2.123457 2.909587 2.572457 2.096510 2.564036 3.873426 2.479711 4.797077 3.762770 4.752813 2.955052 0.000000 4.150389 3.054539 4.235148 2.706058 2.156700 1.095351 4.287875 3.091850 3.463935 4.949434 5.130429 6.226796 6.371692 6.842769 2.491995 3.321390 0.000000 3.046805 4.260847 3.640172 3.391099 2.151221 1.095267 5.535537 4.229397 2.764757 6.433363 6.130990 7.706697 7.456264 8.154543 2.500569 3.877619 1.772249 0.000000 3.717725 4.177651 3.135573 2.708123 2.157439 1.096220 4.687758 3.706157 2.777912 5.624590 5.081055 6.734685 6.287990 7.021930 3.064889 2.804691 1.767249 1.764878 0.000000 7.245523 2.607747 6.750443 3.987470 5.045458 5.396990 2.163549 2.700888 6.330012 1.086413 3.407023 2.143936 3.875941 3.393716 5.011401 4.434012 4.751607 6.345921 5.738122 0.000000 5.263073 3.893770 3.774822 2.544476 3.866601 4.864718 2.179475 2.729359 4.103845 3.416281 1.085487 3.874036 2.125048 3.380865 4.390115 2.009226 5.129249 5.831102 4.797487 4.329702 0.000000 9.166927 4.900632 8.237904 5.726664 7.036712 7.455987 3.388426 4.619619 8.110361 2.154242 3.875994 1.086110 3.400074 2.153942 7.168826 5.812587 6.915928 8.490665 7.561155 2.465253 4.960034 0.000000 7.686729 5.671016 6.039758 4.818932 6.227629 7.053546 3.388599 4.620154 6.512442 3.875857 2.154714 3.399952 1.086239 2.153738 6.732072 4.250119 7.149997 8.086117 6.847289 4.962144 2.437741 4.296673 0.000000 9.351350 6.061472 7.963098 6.042468 7.500395 8.122378 3.860321 5.329878 8.188193 3.400050 3.400297 2.153959 2.154042 1.086075 7.847334 5.747901 7.883964 9.205080 8.013185 4.287920 4.270578 2.480637 2.480285 0.000000 0.981041 5.740570 2.387013 4.281884 3.258179 4.058127 6.513028 5.400519 1.950546 7.798227 6.494877 8.904639 7.788838 8.900457 3.403203 4.441386 5.043579 3.834197 4.389303 8.084851 5.686255 9.897004 8.051542 9.890192 0.000000 1.5775981 0.3395658 0.2996304 -9.99668 -9.96101 -9.91564 -9.91257 -9.91126 -9.91069 -9.90927 -9.90783 -9.89749 -1.05420 -0.96916 -0.96577 -0.85961 -0.79768 -0.73370 -0.69497 -0.68941 -0.63259 -0.59892 -0.56297 -0.55136 -0.54025 -0.50449 -0.46698 -0.44571 -0.43487 -0.43278 -0.41849 -0.41346 -0.39623 -0.39112 -0.38395 -0.36933 -0.35582 -0.35382 -0.34125 -0.33072 -0.32513 -0.31707 -0.31014 -0.29736 -0.25381 -0.23949 -0.23713 -0.22232 -0.20457 -0.06784 -0.05908 -0.04406 0.01754 0.02757 0.06883 0.09979 0.10541 0.11225 0.11455 0.12822 0.13388 0.13717 0.14803 0.15769 0.16075 0.16802 0.17321 0.19242 0.19873 0.21288 0.21670 0.22023 0.24835 0.25323 0.25923 0.26631 0.27213 0.28062 0.28619 0.30537 0.31735 0.32796 0.33089 0.34399 0.35359 0.36008 0.36940 0.38228 0.38296 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.82866 -18.78334 -18.73047 -14.02434 -10.05245 -9.99668 -9.96101 -9.91564 -9.91257 -9.91126 -9.91069 -9.90927 -9.90783 -9.89749 -1.05420 -0.96916 -0.96577 -0.85961 -0.79768 -0.73370 -0.69497 -0.68941 -0.63259 -0.59892 -0.56297 -0.55136 -0.54025 -0.50449 -0.46698 -0.44571 -0.43487 -0.43278 -0.41849 -0.41346 -0.39623 -0.39112 -0.38395 -0.36933 -0.35582 -0.35382 -0.34125 -0.33072 -0.32513 -0.31707 -0.31014 -0.29736 -0.25381 -0.23949 -0.23713 -0.22232 -0.20457 -0.06784 -0.05908 -0.04406 0.01754 0.02757 0.06883 0.09979 0.10541 0.11225 0.11455 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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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13230 0.85942 0.95397 0.86601 1.08206 1.19251 1.19939 0.28258 0.39355 0.42734 1.13243 0.85927 0.96817 0.84646 1.31483 1.05074 1.04485 0.44726 0.23489 0.35347 1.13248 0.85921 0.97490 0.83633 1.22128 1.09391 1.08417 0.43048 0.21910 0.37523 1.15912 0.83115 0.82179 0.71372 0.94800 1.03641 1.14297 0.12614 0.23378 0.40997 1.17424 0.81413 0.73733 0.56046 0.78004 0.90220 0.96158 0.00778 0.05721 0.12064 1.17418 0.81428 0.72853 0.67649 0.94096 0.92543 0.87442 0.22644 0.20391 0.12409 1.17428 0.81382 0.75887 0.41295 0.92215 0.93419 0.79394 -0.08037 -0.23872 0.21744 1.17443 0.81397 0.79335 0.19176 0.91338 0.85525 0.76881 0.09191 0.08290 0.14849 1.17460 0.81389 0.81184 0.21394 0.80653 0.90902 0.74234 0.11842 0.11167 0.14354 1.17435 0.81398 0.75492 0.54363 0.92107 0.96483 0.74712 0.04040 0.20118 0.21298 1.17433 0.81400 0.75161 0.54262 0.94215 0.93418 0.76754 0.15718 0.05983 0.24240 1.17438 0.81411 0.75711 0.50830 0.93965 0.93084 0.75501 0.09383 0.01132 0.24147 1.17438 0.81410 0.75597 0.50926 0.92124 0.94836 0.75613 -0.02937 0.16195 0.23644 1.17440 0.81413 0.75889 0.50544 0.94247 0.92705 0.75152 0.13005 -0.00544 0.23413 0.50830 0.20196 0.49229 0.17240 0.51003 0.22624 0.51241 0.25563 0.51180 0.26852 0.51491 0.21073 0.52107 0.23761 0.52001 0.24260 0.52037 0.24376 0.52003 0.24262 0.47706 0.13763 -0.6281 -2.0589 -1.2361 2.4823 -60.6265 -85.3261 -84.0122 0.0918 -3.0545 -6.6109 16.0284 -8.6712 -7.3573 0.0918 -3.0545 -6.6109 -16.4549 -11.8410 6.8579 20.9080 -17.0609 12.8002 -14.0431 -3.7027 -1.0266 14.7703 -3006.9088 -748.6004 -246.3647 159.5142 -125.6342 -17.3767 -15.9844 -10.3059 8.0801 -674.2554 -669.4696 -169.6607 -60.8438 -24.9608 21.3577 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 182.11189999999993 AuxInfo=1/0/N:6,14,12,13,10,11,5,7,8,9,4,2,1,3/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,12.1,14.1/rA:25OO1O1NCCC3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s5;;s2s4s7;s1s3s5;s7;s7;s10;s11;s12s13;s5;s4;s6;s6;s6;s10;s11;s12;s13;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.099391 0.000000 2.322645 4.906881 0.000000 3.650548 2.314607 2.725440 0.000000 2.412167 2.800665 2.472402 1.466532 0.000000 2.989313 3.244417 3.495061 2.518442 1.555326 0.000000 6.077245 2.436620 4.876580 2.465800 3.837546 4.591925 0.000000 4.822125 1.275514 4.078981 1.382978 2.480209 3.231667 1.507791 0.000000 1.390455 4.241896 1.253552 2.410142 1.523839 2.536729 4.827186 3.702083 0.000000 7.302386 2.847830 6.266057 3.724494 4.969253 5.509859 1.418412 2.496395 6.119289 0.000000 6.343066 3.724425 4.681152 2.942045 4.397468 5.320875 1.420170 2.582514 4.994491 2.447971 0.000000 8.528646 4.253654 7.259765 4.909840 6.249903 6.823508 2.455617 3.807120 7.281181 1.409898 2.826549 0.000000 7.724761 4.884585 5.947532 4.347623 5.807158 6.673970 2.456370 3.864782 6.366721 2.823912 1.412038 2.447377 0.000000 8.716783 5.100311 7.127774 5.163350 6.605258 7.328328 2.839293 4.345347 7.390287 2.447551 2.449841 1.415090 1.414291 0.000000 2.626900 2.588067 3.207464 2.102274 1.106691 2.165337 4.099183 2.662800 2.157154 5.089988 4.819672 6.421827 6.210717 6.901883 0.000000 3.844694 3.244913 2.277808 1.023003 2.130603 3.154330 2.659922 2.115703 2.466179 4.043178 2.613160 5.026296 3.969539 4.999976 2.917323 0.000000 3.968309 2.651582 4.405101 2.751608 2.166542 1.101677 4.314884 2.966720 3.473198 4.984384 5.285093 6.332115 6.573416 7.023467 2.470820 3.562615 0.000000 2.697440 4.047479 3.902864 3.461839 2.197710 1.102770 5.619551 4.198957 2.796154 6.518760 6.349769 7.861061 7.723612 8.392857 2.495666 4.076064 1.796595 0.000000 3.397182 3.911583 3.452330 2.799262 2.204357 1.103948 4.781218 3.639248 2.803629 5.740186 5.330802 6.948764 6.617210 7.331206 3.093309 3.134846 1.797277 1.799089 0.000000 7.394671 2.475532 6.684991 3.998039 5.017175 5.372496 2.159436 2.643348 6.336566 1.094887 3.428163 2.191991 3.918379 3.450352 4.994842 4.543423 4.667122 6.307232 5.725468 0.000000 5.674461 4.090404 3.799366 2.672199 4.029569 5.091405 2.198730 2.843965 4.310428 3.452114 1.096744 3.922613 2.161668 3.432250 4.556758 2.030596 5.283738 6.060393 5.043258 4.344342 0.000000 9.466309 4.899915 8.302162 5.863620 7.140528 7.610436 3.446252 4.670357 8.256952 2.174159 3.922010 1.095466 3.440906 2.180401 7.245245 6.058119 7.006785 8.625621 7.763997 2.529690 5.018006 0.000000 8.147823 5.851647 6.175306 5.013492 6.442056 7.372163 3.446877 4.753256 6.782291 3.919314 2.174805 3.441161 1.095459 2.179946 6.909184 4.451564 7.392164 8.402892 7.233310 5.013683 2.478725 4.347797 0.000000 9.765099 6.170516 8.095473 6.237827 7.687098 8.402340 3.934977 5.440866 8.426511 3.440949 3.442122 2.182317 2.180003 1.095685 7.990367 6.018541 8.092596 9.473327 8.364806 4.360728 4.332136 2.514359 2.511528 0.000000 0.995505 6.005506 2.410037 4.368120 3.283102 3.870433 6.768935 5.617184 1.965190 8.057537 6.864540 9.222137 8.201963 9.289467 3.558309 4.370369 4.897108 3.565295 4.104267 8.233070 6.079982 10.199187 8.510666 10.306182 0.000000 1.6224770 0.3238692 0.2798124 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= 159 159 159 159 159 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 5671 NPrTT= 29247 LenC2= 5139 LenP2D= 17421. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 1.00D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 159 159 159 159 159 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -666.942165805649 -666.857527548092 0.084638257557 -667.156747278969 -0.299219730877 -667.145224055815 0.011523223154 -667.231319327798 -0.086095271983 -667.267750959670 -0.036431631872 -667.267915210425 -0.000164250755 -667.268132118313 -0.000216907888 -667.268156652262 -0.000024533949 -667.268158205057 -0.000001552795 -667.268251555960 -0.000093350902 -667.268251642646 -0.000000086687 -667.268251691663 -0.000000049017 -667.268251756089 -0.000000064426 -667.268251771132 -0.000000015043 -667.268251771416 -0.000000000284 -667.268251771483 -0.000000000068 -667.268251771488 -0.000000000004 -667.268251771 18 6.650667046355e+02 -3.255573544468e+03 1.075146864299e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430774. IVT= 99276 IEndB= 99276 NGot= 402653184 MDV= 315387703 LenX= 315387703 LenY= 315361018 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.47121940e-01 -8.10040487e-01 -4.86316606e-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 8 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.013295129 0.019388709 0.012007215 -0.015314075 0.053831126 0.021399361 0.010232067 -0.039840030 -0.016567585 -0.007174262 0.000119967 0.002924497 0.012236526 -0.004979896 0.016843340 -0.012933438 0.009961025 -0.020196192 -0.014557206 -0.001234089 -0.001115199 0.001406299 -0.032270685 -0.016736960 0.004966782 0.023940054 0.004069114 0.013627849 0.013933076 -0.001008212 0.007593774 -0.021127410 -0.000232600 0.007945571 0.007403022 -0.000827496 0.001544606 -0.012107538 0.000170105 0.012244330 -0.006002540 -0.001719106 0.000396021 0.003854333 0.002798417 0.000828228 -0.004979026 -0.002921000 0.003486946 0.003387212 0.002679952 -0.006327442 0.003483812 -0.000180808 0.001018494 -0.004538129 -0.004230098 -0.005778234 0.004655439 0.001539553 -0.007158153 -0.001374782 0.001748088 0.005045102 0.003846478 -0.000728771 0.000793147 -0.006368369 0.000161458 0.006067938 -0.002779997 -0.000629483 -0.006895739 -0.010201759 0.000752411 0.053831126 0.012389416 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -667.282969886851 -667.283059064573 -0.000089177722 -667.283059011982 0.000000052591 -667.283091997490 -0.000032985508 -667.283090662095 0.000001335395 -667.283092313850 -0.000001651755 -667.283092300301 0.000000013549 -667.283092323407 -0.000000023106 -667.283092323892 -0.000000000485 -667.283092324084 -0.000000000191 -667.283092324106 -0.000000000022 -667.283092324 11 6.641023017682e+02 -3.227399449382e+03 1.061686320793e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430774. IVT= 99276 IEndB= 99276 NGot= 402653184 MDV= 315387703 LenX= 315387703 LenY= 315361018 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= 13203 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.833158 -18.790553 -18.732168 -14.030958 -10.059195 -10.004132 -9.971181 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5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13236 0.85937 0.95526 0.88599 1.01798 1.17756 1.25233 0.23417 0.39138 0.49436 1.13251 0.85920 0.97026 0.86628 1.31121 1.02810 1.03833 0.45992 0.23454 0.39100 1.13254 0.85916 0.97683 0.85437 1.26766 1.07346 1.03353 0.44529 0.21840 0.38403 1.15913 0.83114 0.82083 0.72563 0.94403 1.00400 1.17103 0.11890 0.18604 0.47248 1.17431 0.81415 0.73584 0.57329 0.77568 0.89230 0.94426 0.01050 0.03886 0.13598 1.17424 0.81433 0.72707 0.69673 0.93985 0.91102 0.85859 0.21641 0.19995 0.13421 1.17436 0.81388 0.75338 0.47436 0.90014 0.91714 0.78526 -0.07357 -0.24171 0.22889 1.17453 0.81402 0.79032 0.24025 0.89718 0.85301 0.74150 0.07490 0.06230 0.17020 1.17468 0.81390 0.81012 0.24959 0.81309 0.89954 0.70823 0.10219 0.10096 0.17818 1.17440 0.81401 0.75548 0.56393 0.91299 0.95973 0.73192 0.02639 0.19209 0.21945 1.17439 0.81403 0.75125 0.56042 0.93147 0.91909 0.75966 0.13188 0.05757 0.24690 1.17441 0.81415 0.75584 0.52663 0.93287 0.92168 0.75090 0.08454 0.01672 0.24607 1.17441 0.81414 0.75542 0.52346 0.90964 0.94034 0.75474 -0.02322 0.14982 0.24256 1.17444 0.81416 0.75874 0.52420 0.93653 0.91634 0.74294 0.12909 -0.00938 0.23960 0.50400 0.21074 0.48640 0.17074 0.50584 0.22142 0.50820 0.25356 0.50892 0.27783 0.50944 0.21444 0.51757 0.26664 0.51545 0.25248 0.51558 0.25413 0.51543 0.25218 0.47096 0.14021 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 O O O N C C C C C C C C C C H H H H H H H H H H H -0.400766 -0.291368 -0.245278 -0.433199 -0.095176 -0.672401 0.267877 0.181791 0.149513 -0.350386 -0.346667 -0.223812 -0.241317 -0.226650 0.285259 0.342856 0.272741 0.238240 0.213250 0.276110 0.215796 0.232072 0.230292 0.232389 0.388833 0.00000 -3.42101693e-01 -9.07382210e-01 -2.77895340e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8695 -2.3063 -0.7063 2.5640 -58.5092 -86.5079 -84.0510 0.2081 -1.2493 -2.8501 17.8469 -10.1519 -7.6950 0.2081 -1.2493 -2.8501 -23.9440 -12.3652 15.7882 21.0208 -23.2973 9.7694 -14.9046 0.7002 1.5098 5.2321 -3140.4265 -801.5165 -187.6141 215.5672 -78.3050 -5.9563 23.4812 -2.4255 37.9907 -716.3244 -718.1083 -165.5416 -23.9580 -6.9669 23.5602 0 -667.2830923 9.498E-9 2.459E-5 13.2687015,-7.5476888,-5.7210127,0.1546869,-0.9288195,-2.1189743 C01 [X(C10H11N1O3)] -0.3421017 -0.9073822 -0.2778953 @ -0.000059667 -0.000001212 0.000010021 0.000005723 -0.000043126 -0.000016448 -0.000034400 0.000062839 0.000003409 -0.000035789 -0.000033043 -0.000009798 -0.000000820 -0.000044164 0.000011398 -0.000002505 0.000046627 -0.000023371 0.000002006 0.000033124 -0.000012902 0.000048748 0.000055846 0.000035988 0.000099381 -0.000068883 -0.000010018 -0.000044474 -0.000019736 0.000013062 -0.000012049 0.000011820 -0.000002694 0.000008609 0.000007756 -0.000005180 -0.000001477 -0.000008939 0.000001000 0.000004118 -0.000001186 -0.000001641 -0.000009217 0.000008586 -0.000001750 0.000005336 0.000007177 0.000000555 0.000001145 -0.000008570 0.000008405 -0.000003446 -0.000012584 0.000004677 -0.000001691 -0.000005297 -0.000000016 0.000017535 0.000003654 -0.000004087 0.000009583 -0.000007221 -0.000000110 0.000000022 0.000001183 0.000002065 -0.000000211 0.000001991 -0.000004059 0.000002092 0.000005772 -0.000000241 0.000001449 0.000007584 0.000001735 182.11189999999993 AuxInfo=1/0/N:6,14,12,13,10,11,5,7,8,9,4,2,1,3/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,12.1,14.1/rA:25OO1O1NCCC3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s5;;s2s4s7;s1s3s5;s7;s7;s10;s11;s12s13;s5;s4;s6;s6;s6;s10;s11;s12;s13;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000071002 EM64L-G09RevD.01 8-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C10H11NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 182.11189999999993 0 1 AuxInfo=1/0/N:6,14,12,13,10,11,5,7,8,9,4,2,1,3/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,12.1,14.1/rA:25OO1O1NCCC3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s5;;s2s4s7;s1s3s5;s7;s7;s10;s11;s12s13;s5;s4;s6;s6;s6;s10;s11;s12;s13;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15334.inp" -scrdir="/scratch/" chk=000071002-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 000071002 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000123 0.000038 0.019797 0.007253 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.080609e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 834.3277200267 162 380 162 51 51 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 25 25 25 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 0 182.11189999999993 AuxInfo=1/0/N:6,14,12,13,10,11,5,7,8,9,4,2,1,3/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,12.1,14.1/rA:25OO1O1NCCC3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s5;;s2s4s7;s1s3s5;s7;s7;s10;s11;s12s13;s5;s4;s6;s6;s6;s10;s11;s12;s13;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.099391 0.000000 2.322645 4.906881 0.000000 3.650548 2.314607 2.725440 0.000000 2.412167 2.800666 2.472402 1.466532 0.000000 2.989313 3.244418 3.495060 2.518442 1.555326 0.000000 6.077245 2.436621 4.876580 2.465800 3.837546 4.591925 0.000000 4.822125 1.275515 4.078981 1.382977 2.480209 3.231667 1.507791 0.000000 1.390455 4.241897 1.253552 2.410142 1.523839 2.536728 4.827186 3.702082 0.000000 7.302386 2.847830 6.266057 3.724494 4.969254 5.509859 1.418412 2.496396 6.119289 0.000000 6.343066 3.724425 4.681153 2.942044 4.397469 5.320875 1.420170 2.582514 4.994491 2.447971 0.000000 8.528646 4.253654 7.259766 4.909840 6.249904 6.823508 2.455618 3.807120 7.281181 1.409898 2.826549 0.000000 7.724761 4.884585 5.947533 4.347624 5.807159 6.673970 2.456370 3.864782 6.366721 2.823912 1.412038 2.447377 0.000000 8.716783 5.100311 7.127775 5.163351 6.605259 7.328328 2.839293 4.345347 7.390287 2.447551 2.449841 1.415091 1.414291 0.000000 2.626899 2.588067 3.207464 2.102274 1.106691 2.165337 4.099183 2.662800 2.157154 5.089988 4.819672 6.421828 6.210717 6.901884 0.000000 3.844694 3.244914 2.277809 1.023004 2.130603 3.154329 2.659921 2.115702 2.466180 4.043178 2.613160 5.026297 3.969539 4.999976 2.917323 0.000000 3.968308 2.651582 4.405101 2.751607 2.166541 1.101677 4.314884 2.966720 3.473198 4.984384 5.285092 6.332115 6.573416 7.023467 2.470820 3.562614 0.000000 2.697441 4.047479 3.902863 3.461839 2.197709 1.102769 5.619551 4.198957 2.796154 6.518760 6.349769 7.861061 7.723612 8.392857 2.495667 4.076063 1.796595 0.000000 3.397182 3.911583 3.452330 2.799263 2.204357 1.103948 4.781218 3.639248 2.803629 5.740186 5.330802 6.948764 6.617211 7.331206 3.093309 3.134845 1.797277 1.799089 0.000000 7.394671 2.475531 6.684991 3.998039 5.017175 5.372496 2.159436 2.643348 6.336565 1.094887 3.428162 2.191991 3.918378 3.450352 4.994842 4.543423 4.667122 6.307232 5.725468 0.000000 5.674461 4.090404 3.799366 2.672200 4.029570 5.091405 2.198730 2.843965 4.310428 3.452115 1.096745 3.922614 2.161669 3.432250 4.556758 2.030596 5.283738 6.060393 5.043258 4.344342 0.000000 9.466310 4.899915 8.302163 5.863621 7.140529 7.610436 3.446252 4.670358 8.256952 2.174160 3.922010 1.095466 3.440906 2.180402 7.245246 6.058120 7.006785 8.625621 7.763997 2.529690 5.018006 0.000000 8.147823 5.851647 6.175307 5.013492 6.442057 7.372163 3.446877 4.753255 6.782292 3.919314 2.174806 3.441161 1.095459 2.179946 6.909184 4.451564 7.392163 8.402892 7.233310 5.013683 2.478725 4.347797 0.000000 9.765099 6.170516 8.095473 6.237827 7.687099 8.402340 3.934977 5.440866 8.426511 3.440949 3.442123 2.182317 2.180003 1.095685 7.990367 6.018541 8.092596 9.473327 8.364806 4.360728 4.332136 2.514359 2.511528 0.000000 0.995506 6.005506 2.410037 4.368120 3.283102 3.870433 6.768935 5.617185 1.965190 8.057537 6.864541 9.222138 8.201964 9.289468 3.558310 4.370369 4.897108 3.565296 4.104267 8.233071 6.079982 10.199188 8.510667 10.306183 0.000000 C10H11NO3 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 0 182.11189999999993 AuxInfo=1/0/N:6,14,12,13,10,11,5,7,8,9,4,2,1,3/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,12.1,14.1/rA:25OO1O1NCCC3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s5;;s2s4s7;s1s3s5;s7;s7;s10;s11;s12s13;s5;s4;s6;s6;s6;s10;s11;s12;s13;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.6224771 0.3238692 0.2798124 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= 5671 NPrTT= 29247 LenC2= 5139 LenP2D= 17421. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 1.00D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 158 158 158 158 159 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -666.963426025150 -666.783543901163 0.179882123987 -667.142754802819 -0.359210901655 -667.171222116273 -0.028467313454 -667.271141168897 -0.099919052625 -667.280690833595 -0.009549664698 -667.282758741740 -0.002067908145 -667.283040739394 -0.000281997654 -667.283060181311 -0.000019441917 -667.283061800250 -0.000001618939 -667.283097744067 -0.000035943817 -667.283097838348 -0.000000094282 -667.283097879340 -0.000000040991 -667.283097915808 -0.000000036468 -667.283097920686 -0.000000004879 -667.283097920824 -0.000000000138 -667.283097920893 -0.000000000068 -667.283097920885 0.000000000008 -667.283097921 18 6.641022540649e+02 -3.227399297684e+03 1.061686225671e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=89431042. IVT= 99544 IEndB= 99544 NGot= 402653184 MDV= 315387435 LenX= 315387435 LenY= 315360750 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= 13203 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 402652768 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=89338987. 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 7.26D-15 1.28D-09 XBig12= 2.90D+02 1.04D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 7.26D-15 1.28D-09 XBig12= 1.16D+02 2.24D+00. 75 vectors produced by pass 2 Test12= 7.26D-15 1.28D-09 XBig12= 4.45D-01 8.07D-02. 75 vectors produced by pass 3 Test12= 7.26D-15 1.28D-09 XBig12= 2.31D-04 1.27D-03. 57 vectors produced by pass 4 Test12= 7.26D-15 1.28D-09 XBig12= 3.15D-08 2.06D-05. 5 vectors produced by pass 5 Test12= 7.26D-15 1.28D-09 XBig12= 4.84D-12 2.38D-07. 2 vectors produced by pass 6 Test12= 7.26D-15 1.28D-09 XBig12= 9.83D-16 3.61D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 364 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 122.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 175.849 5.193 128.269 3.408 5.432 63.043 285.409 13.062 286.236 11.470 29.578 98.742 (Enter /mnt/data/applications/G09/g09/l716.exe) PT946.100S Thu Jun 8 23:24:39 2017 -18.83316 -18.79055 -18.73217 -14.03097 -10.05919 -10.00413 -9.97118 -9.92597 -9.92155 -9.91775 -9.91723 -9.91437 -9.91138 -9.89881 -1.04105 -0.96137 -0.94626 -0.85295 -0.78629 -0.72592 -0.68929 -0.68385 -0.62294 -0.59614 -0.56017 -0.54737 -0.53792 -0.49752 -0.46041 -0.45243 -0.43325 -0.42898 -0.41269 -0.40828 -0.39196 -0.38623 -0.38177 -0.36689 -0.35400 -0.34799 -0.34275 -0.33088 -0.31962 -0.31635 -0.30709 -0.29777 -0.25784 -0.23724 -0.23318 -0.22223 -0.20520 -0.07548 -0.07168 -0.04638 0.00997 0.01909 0.05841 0.09401 0.09997 0.10401 0.11620 0.12303 0.12700 0.13386 0.14023 0.15778 0.16077 0.17185 0.17515 0.17820 0.19437 0.20174 0.21166 0.21912 0.23743 0.25625 0.25795 0.26338 0.27230 0.27602 0.28403 0.30197 0.30847 0.31756 0.32892 0.34217 0.34830 0.35689 0.36457 0.36922 0.37374 0.38723 0.38821 0.39723 0.40039 0.40225 0.41659 0.41867 0.44031 0.46127 0.46905 0.47256 0.49034 0.50667 0.53107 0.55040 0.57492 0.58131 0.59838 0.61202 0.61813 0.63325 0.64219 0.65824 0.68602 0.70536 0.71954 0.74505 0.76753 0.79355 0.80961 0.83482 0.86027 0.87771 0.90025 0.90890 0.93634 0.95445 0.97212 0.98003 0.99763 1.03952 1.05694 1.07942 1.09891 1.12448 1.14091 1.14281 1.17639 1.20750 1.25458 1.28230 1.31154 1.46336 1.47669 1.57795 1.67245 1.70830 22.27741 22.37363 22.49412 22.54603 22.57217 22.58761 22.61471 22.66154 22.67168 22.76811 31.50540 41.43770 41.50146 41.56973 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 O O O N C C C C C C C C C C H H H H H H H H H H H -0.400770 -0.291364 -0.245270 -0.433149 -0.095119 -0.672410 0.267932 0.181705 0.149499 -0.350403 -0.346688 -0.223806 -0.241313 -0.226651 0.285236 0.342858 0.272741 0.238225 0.213250 0.276089 0.215823 0.232069 0.230291 0.232392 0.388833 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 O O O N C C C C C C C C C C -0.011936 -0.291364 -0.245270 -0.090291 0.190117 0.051806 0.267932 0.181705 0.149499 -0.074314 -0.130864 0.008262 -0.011021 0.005741 0.00000 -3.30051114e-01 8.74673201e-01 3.78978137e-01 1.75848805e+02 5.19311452e+00 1.28268684e+02 3.40794014e+00 5.43154058e+00 6.30426913e+01 -11.1405 -5.0994 -0.0008 -0.0007 -0.0006 7.0335 25.5822 51.3883 63.0245 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 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 25.5093 51.3754 63.0242 71.9348 93.7270 180.5875 207.1137 210.2349 242.7235 290.6162 315.0367 369.8104 400.7802 439.2708 451.3801 533.3415 568.0289 589.0899 602.1252 614.4488 660.9347 687.2231 702.1251 704.0272 784.7689 795.1373 853.5038 875.6876 921.5938 936.1852 985.5006 989.4475 1007.4262 1024.5229 1048.2866 1059.6733 1076.9557 1085.2805 1116.4813 1172.9171 1180.4020 1194.2573 1233.8357 1271.6676 1306.7313 1320.1395 1350.6284 1384.7934 1385.4590 1432.3399 1459.5041 1475.7204 1481.8314 1503.2406 1562.4463 1602.2882 1611.6423 1649.3435 3000.8170 3017.9866 3107.0869 3119.2287 3119.4116 3131.8330 3145.1451 3158.4730 3169.6155 3520.0549 3528.7491 4.0126 6.4526 5.4504 6.4660 4.9689 4.7407 4.5893 4.1437 1.1363 3.7582 6.9309 3.7864 2.7969 5.1504 3.9911 3.8405 2.5717 1.2320 1.5949 6.0433 6.0472 4.6038 1.5186 3.5080 3.9475 2.4846 1.2592 3.2201 2.2363 1.4629 1.3909 5.9153 1.3422 2.4557 2.5847 1.6730 2.7157 1.6322 2.1566 1.0691 2.2996 1.2150 1.4107 2.0559 1.3414 1.3403 1.9782 1.5836 4.3183 2.2177 1.3737 1.5480 1.0481 2.1170 7.4953 6.7313 6.0390 8.3875 1.0350 1.0822 1.1013 1.1015 1.0874 1.0871 1.0922 1.0956 1.1006 1.0643 1.0772 0.0015 0.0100 0.0128 0.0197 0.0257 0.0911 0.1160 0.1079 0.0394 0.1870 0.4053 0.3051 0.2647 0.5855 0.4791 0.6436 0.4889 0.2519 0.3407 1.3443 1.5564 1.2810 0.4411 1.0244 1.4324 0.9255 0.5405 1.4549 1.1191 0.7554 0.7959 3.4120 0.8026 1.5187 1.6735 1.1069 1.8558 1.1327 1.5839 0.8666 1.8878 1.0210 1.2653 1.9588 1.3495 1.3762 2.1262 1.7893 4.8837 2.6807 1.7241 1.9862 1.3560 2.8186 10.7808 10.1820 9.2417 13.4433 5.4913 5.8073 6.2640 6.3142 6.2341 6.2822 6.3653 6.4398 6.5150 7.7695 7.9031 0.1304 1.1734 4.5430 4.1289 1.6255 1.7130 6.1136 9.1221 0.0732 2.1582 3.7084 3.5449 0.1617 3.0646 11.6046 68.6933 42.4951 95.4743 60.6421 0.2142 5.6019 21.4962 146.7334 18.1524 1.7785 19.9116 0.1668 23.2853 13.4529 4.2001 0.8093 0.9006 1.5900 1.4592 276.0602 27.8436 37.0677 14.7951 12.6873 0.6001 0.9455 6.8360 6.1655 23.8377 23.5666 1.2401 151.9595 32.8972 5.7301 5.0847 194.8098 23.5139 16.7554 217.8928 137.9575 54.2527 6.9932 163.5221 18.8861 13.0959 20.6443 10.4938 8.6789 2.1923 22.6882 15.2334 21.2584 42.5798 43.8266 8 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.00 0.06 0.06 0.01 0.00 -0.09 0.02 0.00 0.16 0.01 -0.01 -0.02 0.00 0.01 -0.04 0.01 -0.08 -0.11 0.00 -0.01 -0.03 0.00 -0.01 -0.05 0.01 0.02 0.07 -0.01 -0.01 0.20 -0.01 0.01 -0.23 -0.01 0.00 0.24 -0.02 0.02 -0.20 -0.02 0.02 0.04 -0.02 0.08 -0.08 0.02 -0.04 0.05 0.00 -0.08 -0.18 0.00 -0.06 -0.12 0.02 -0.15 -0.07 0.00 -0.03 0.34 -0.01 0.00 -0.43 -0.01 0.00 0.42 -0.02 0.04 -0.36 -0.03 0.03 0.07 0.01 0.06 0.13 -0.13 -0.11 0.36 -0.01 0.04 -0.08 -0.04 0.03 -0.25 0.00 0.08 -0.19 0.00 0.02 -0.05 0.16 0.04 0.03 0.01 0.03 -0.07 0.00 0.06 -0.13 -0.06 -0.02 0.00 -0.02 -0.01 -0.01 0.04 0.01 -0.02 -0.01 -0.06 0.11 0.05 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