Gaussian 09 GINC-KIMIK2075 CBGUSER 000264801 EM64L-G09RevD.01 5-Mar-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 138.1024 0 1 AuxInfo=1/0/N:8,11,3,4,5,6,9,7,10,2,1/E:(3,4)(5,6)/CRV:7.3,8.3,9.3,11.1/rA:26O1NCCCCC3CC3C3CHHHHHHHHHHHHHHH/rB:;;s3;s2s3;s2s4;s2;s7;s7;s1s9;s10;s3;s3;s4;s4;s5;s5;s6;s6;s8;s8;s8;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17597.inp" -scrdir="/scratch/" chk=000264801.chk nprocshared=4 mem=3GB #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 000264801 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 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 2 3 3 3 3 4 4 4 5 5 6 6 7 7 8 8 8 9 9 10 11 11 11 10 5 6 7 4 5 12 13 6 14 15 16 17 18 19 8 9 20 21 22 10 23 11 24 25 26 1.2256 1.4905 1.4903 1.3819 1.5393 1.5383 1.103 1.1051 1.5391 1.103 1.1051 1.1119 1.1113 1.1114 1.1103 1.4948 1.3756 1.1198 1.096 1.0964 1.4474 1.0844 1.5131 1.0951 1.0986 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 5 5 6 4 4 4 5 5 12 3 3 3 6 6 14 2 2 2 3 3 16 2 2 2 4 4 18 2 2 8 7 7 7 20 20 21 7 7 10 1 1 9 10 10 10 24 24 25 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 6 7 7 5 12 13 12 13 13 6 14 15 14 15 15 3 16 17 16 17 17 4 18 19 18 19 19 8 9 9 20 21 22 21 22 22 10 23 23 9 11 11 24 25 26 25 26 26 111.6148 124.0139 124.3703 106.5462 111.3324 110.5999 111.3075 110.6679 106.4495 106.5843 111.3283 110.5627 111.3036 110.6534 106.4692 105.9306 109.665 110.1313 111.6565 111.7926 107.6691 105.881 109.8754 110.4006 111.438 111.5698 107.694 115.4893 120.8783 123.6323 110.5197 112.8441 112.5938 105.8199 105.6679 108.9349 124.888 120.3551 114.7568 125.2911 118.9867 115.7222 111.427 110.6015 111.4211 107.6649 107.8874 107.6693 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 6 6 6 7 7 7 5 5 5 7 7 7 5 5 6 6 5 5 5 12 12 12 13 13 13 4 4 4 12 12 12 13 13 13 3 3 3 14 14 14 15 15 15 2 2 2 9 9 9 2 2 8 8 7 7 23 23 1 1 1 9 9 9 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 10 10 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 3 16 17 3 16 17 4 18 19 4 18 19 8 9 8 9 6 14 15 6 14 15 6 14 15 2 16 17 2 16 17 2 16 17 2 18 19 2 18 19 2 18 19 20 21 22 20 21 22 10 23 10 23 1 11 1 11 24 25 26 24 25 26 5.9415 -114.6927 126.9942 -173.7223 65.6436 -52.6695 5.8861 -114.5724 126.7906 -174.4516 65.0899 -53.5471 178.98 -1.1152 -0.6412 179.2636 19.0623 140.6117 -101.2549 140.5945 -97.8561 20.2773 -101.2702 20.2793 138.4126 -15.3696 103.9629 -135.3424 -136.9176 -17.5852 103.1095 104.9191 -135.7485 -15.0538 -15.3389 104.097 -135.4827 -136.904 -17.4681 102.9522 104.9199 -135.6442 -15.2239 -178.1168 -59.8531 63.9737 1.9813 120.245 -115.9282 179.5634 -0.5384 -0.5398 179.3584 -0.187 179.8421 179.9098 -0.0611 -119.6302 0.0904 119.8127 60.3427 -179.9367 -60.2144 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 147 156 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 26 26 26 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= 4656 NPrTT= 23281 LenC2= 4409 LenP2D= 15243. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 1.84D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 147 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00169 0.00296 0.00408 0.00620 0.00814 0.01455 0.01735 0.01905 0.01988 0.02351 0.02406 0.02899 0.03813 0.04786 0.04945 0.05129 0.05476 0.05842 0.06113 0.06444 0.06751 0.06847 0.06939 0.07053 0.07239 0.07381 0.08137 0.08278 0.08871 0.09863 0.11283 0.15094 0.15973 0.15999 0.16001 0.16050 0.16313 0.16491 0.20893 0.21849 0.22898 0.23946 0.24970 0.24995 0.25564 0.27067 0.27144 0.27902 0.31118 0.31654 0.31894 0.32333 0.32453 0.32496 0.32537 0.32724 0.32909 0.33124 0.33216 0.33356 0.33722 0.33784 0.34025 0.34105 0.34259 0.34405 0.35506 0.36933 0.42086 0.51043 0.59399 0.80747 RFO step: Lambda=-4.76693611D-08. 1 2 0.00086955 0.00000050 0.00000038 0.00000022 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 2.42376 2.80544 2.80934 2.61039 2.92928 2.92386 2.08368 2.08907 2.91972 2.08403 2.08885 2.09710 2.09142 2.09816 2.08541 2.86621 2.64624 2.07967 2.08975 2.09312 2.76283 2.07146 2.90523 2.09127 2.08063 2.09136 1.94883 2.15488 2.17948 1.80679 1.97205 1.92137 1.95704 1.92167 1.88455 1.80051 1.97271 1.92315 1.95890 1.91918 1.88856 1.82017 1.92327 1.93014 1.95194 1.96108 1.87774 1.80748 1.93524 1.93950 1.93665 1.96495 1.88063 2.03029 2.11072 2.14216 1.90050 1.94211 1.93275 1.92139 1.88737 1.87899 2.21680 2.06623 2.00015 2.20197 2.07575 2.00546 1.93469 1.90717 1.93453 1.90581 1.87492 1.90619 0.12810 -1.96940 2.23996 -3.01277 1.17293 -0.90090 0.27734 -1.80085 2.39112 -2.86500 1.34000 -0.75121 3.11076 -0.03634 -0.03000 3.10608 0.64855 2.76817 -1.39971 2.76960 -1.39396 0.72135 -1.40514 0.71448 2.82979 -0.47965 1.59847 -2.57077 -2.61075 -0.53263 1.58131 1.57383 -2.63123 -0.51729 -0.56601 1.51120 -2.66255 -2.69495 -0.61774 1.49170 1.48504 -2.72094 -0.61150 -3.00182 -0.88089 1.20832 0.14539 2.26632 -1.92766 3.11918 -0.01994 -0.02828 3.11578 0.00703 -3.13104 -3.13695 0.00817 -2.09008 0.01112 2.11269 1.04827 -3.13372 -1.03215 0.00004 0.00001 0.00001 -0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00001 -0.00003 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00004 -0.00003 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00002 -0.00001 0.00003 0.00001 -0.00001 0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 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 0.00001 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 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00002 0.00001 0.00002 0.00001 0.00000 0.00000 0.00003 -0.00003 -0.00006 -0.00009 0.00001 -0.00001 0.00003 -0.00005 0.00000 0.00002 -0.00004 -0.00001 0.00003 -0.00002 0.00005 0.00004 -0.00003 0.00002 -0.00001 -0.00001 -0.00012 -0.00001 -0.00006 -0.00003 -0.00004 -0.00003 0.00005 -0.00003 -0.00002 -0.00009 -0.00004 0.00005 0.00003 0.00000 0.00005 -0.00004 -0.00004 0.00002 0.00000 0.00003 0.00002 -0.00006 0.00006 0.00005 0.00001 -0.00002 -0.00003 -0.00009 0.00004 0.00006 0.00006 -0.00003 -0.00003 0.00005 -0.00008 0.00003 0.00000 -0.00002 -0.00011 0.00016 0.00006 -0.00010 0.00001 0.00001 -0.00002 0.00000 -0.00009 0.00008 -0.00006 0.00001 -0.00006 0.00005 0.00002 0.00005 0.00012 0.00012 0.00009 0.00015 0.00015 0.00012 0.00007 0.00003 0.00001 0.00004 0.00000 -0.00003 -0.00007 0.00018 -0.00003 0.00021 0.00032 0.00027 0.00029 0.00027 0.00023 0.00025 0.00034 0.00029 0.00031 -0.00026 -0.00022 -0.00027 -0.00017 -0.00013 -0.00018 -0.00025 -0.00021 -0.00026 -0.00023 -0.00021 -0.00023 -0.00016 -0.00014 -0.00016 -0.00021 -0.00019 -0.00021 0.00040 0.00059 0.00039 0.00015 0.00034 0.00014 -0.00028 -0.00010 -0.00002 0.00016 0.00000 0.00021 -0.00017 0.00004 0.00007 0.00010 0.00013 -0.00012 -0.00010 -0.00007 0.00005 -0.00001 0.00008 0.00003 0.00003 -0.00005 -0.00005 0.00005 0.00005 -0.00005 0.00005 0.00004 -0.00005 -0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00001 -0.00005 0.00003 -0.00002 0.00003 0.00002 0.00001 0.00003 0.00000 -0.00003 -0.00003 0.00004 -0.00001 -0.00003 -0.00003 0.00005 0.00010 0.00002 -0.00004 -0.00005 -0.00003 -0.00001 -0.00001 0.00006 -0.00007 -0.00013 0.00012 0.00003 0.00010 0.00000 -0.00001 -0.00002 -0.00009 0.00002 0.00008 -0.00004 -0.00003 -0.00002 0.00010 -0.00001 -0.00004 -0.00008 0.00004 -0.00001 -0.00010 0.00011 -0.00006 -0.00005 0.00010 0.00001 -0.00010 0.00022 -0.00010 -0.00007 0.00003 0.00103 0.00116 0.00113 0.00052 0.00065 0.00062 -0.00111 -0.00114 -0.00117 -0.00059 -0.00063 -0.00065 -0.00023 0.00014 -0.00081 -0.00044 -0.00012 -0.00010 -0.00013 -0.00015 -0.00014 -0.00016 -0.00007 -0.00005 -0.00008 -0.00052 -0.00052 -0.00049 -0.00054 -0.00054 -0.00051 -0.00056 -0.00056 -0.00053 0.00072 0.00076 0.00071 0.00066 0.00070 0.00065 0.00072 0.00076 0.00071 0.00057 0.00058 0.00069 0.00020 0.00021 0.00032 -0.00072 -0.00057 -0.00033 -0.00018 0.00003 0.00028 -0.00012 0.00013 0.00197 0.00179 0.00191 0.00174 0.00156 0.00167 0.00008 -0.00005 0.00001 -0.00005 0.00004 -0.00006 -0.00002 0.00000 0.00005 -0.00002 0.00001 0.00003 -0.00001 -0.00003 0.00004 0.00003 -0.00001 0.00002 -0.00003 0.00000 -0.00017 0.00002 -0.00008 0.00000 -0.00002 -0.00002 0.00007 -0.00003 -0.00004 -0.00012 0.00001 0.00004 0.00000 -0.00003 0.00009 0.00006 -0.00002 -0.00001 -0.00005 0.00001 0.00001 -0.00007 0.00012 -0.00002 -0.00012 0.00010 0.00000 0.00001 0.00004 0.00005 0.00005 -0.00013 -0.00001 0.00013 -0.00012 0.00000 -0.00002 0.00009 -0.00011 0.00013 -0.00002 -0.00006 0.00000 -0.00009 0.00009 -0.00005 -0.00013 0.00018 -0.00005 -0.00009 0.00016 -0.00005 -0.00004 0.00008 0.00116 0.00128 0.00122 0.00068 0.00080 0.00074 -0.00104 -0.00112 -0.00116 -0.00055 -0.00063 -0.00067 -0.00030 0.00031 -0.00084 -0.00023 0.00020 0.00017 0.00016 0.00012 0.00009 0.00008 0.00027 0.00024 0.00024 -0.00078 -0.00074 -0.00076 -0.00071 -0.00067 -0.00069 -0.00081 -0.00077 -0.00079 0.00048 0.00055 0.00048 0.00049 0.00056 0.00049 0.00050 0.00057 0.00050 0.00097 0.00117 0.00108 0.00035 0.00055 0.00046 -0.00099 -0.00066 -0.00034 -0.00002 0.00003 0.00049 -0.00029 0.00018 0.00205 0.00189 0.00203 0.00162 0.00146 0.00160 2.42384 2.80539 2.80935 2.61034 2.92932 2.92381 2.08366 2.08907 2.91978 2.08400 2.08885 2.09713 2.09141 2.09813 2.08545 2.86624 2.64623 2.07969 2.08972 2.09312 2.76265 2.07147 2.90515 2.09127 2.08061 2.09134 1.94890 2.15485 2.17943 1.80667 1.97205 1.92141 1.95704 1.92164 1.88464 1.80057 1.97269 1.92314 1.95885 1.91919 1.88857 1.82010 1.92339 1.93012 1.95182 1.96118 1.87774 1.80749 1.93527 1.93955 1.93670 1.96482 1.88062 2.03042 2.11060 2.14215 1.90048 1.94219 1.93264 1.92152 1.88735 1.87893 2.21680 2.06614 2.00025 2.20192 2.07562 2.00564 1.93463 1.90708 1.93469 1.90576 1.87488 1.90626 0.12925 -1.96812 2.24118 -3.01209 1.17373 -0.90016 0.27630 -1.80196 2.38996 -2.86555 1.33937 -0.75188 3.11047 -0.03602 -0.03084 3.10585 0.64875 2.76833 -1.39955 2.76972 -1.39387 0.72143 -1.40487 0.71472 2.83003 -0.48042 1.59773 -2.57153 -2.61146 -0.53330 1.58062 1.57303 -2.63200 -0.51808 -0.56553 1.51175 -2.66207 -2.69445 -0.61718 1.49219 1.48554 -2.72037 -0.61100 -3.00084 -0.87972 1.20940 0.14574 2.26687 -1.92720 3.11819 -0.02061 -0.02862 3.11577 0.00706 -3.13055 -3.13723 0.00834 -2.08803 0.01301 2.11472 1.04989 -3.13226 -1.03055 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000043 0.000011 0.002892 0.000870 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.593338e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 2 2 3 3 3 3 4 4 4 5 5 6 6 7 7 8 8 8 9 9 10 11 11 11 10 5 6 7 4 5 12 13 6 14 15 16 17 18 19 8 9 20 21 22 10 23 11 24 25 26 1.2826 1.4846 1.4866 1.3814 1.5501 1.5472 1.1026 1.1055 1.5451 1.1028 1.1054 1.1097 1.1067 1.1103 1.1035 1.5167 1.4003 1.1005 1.1058 1.1076 1.462 1.0962 1.5374 1.1067 1.101 1.1067 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 5 5 6 4 4 4 5 5 12 3 3 3 6 6 14 2 2 2 3 3 16 2 2 2 4 4 18 2 2 8 7 7 7 20 20 21 7 7 10 1 1 9 10 10 10 24 24 25 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 6 7 7 5 12 13 12 13 13 6 14 15 14 15 15 3 16 17 16 17 17 4 18 19 18 19 19 8 9 9 20 21 22 21 22 22 10 23 23 9 11 11 24 25 26 25 26 26 111.6598 123.4653 124.8749 103.5213 112.9901 110.0863 112.1302 110.1034 107.9767 103.1617 113.0278 110.1883 112.2365 109.9611 108.2064 104.288 110.1951 110.5891 111.8382 112.3614 107.5867 103.561 110.8809 111.1253 110.9621 112.5834 107.7524 116.327 120.9356 122.7366 108.8905 111.2746 110.7387 110.0878 108.1384 107.6579 127.0133 118.3863 114.6003 126.1637 118.9317 114.9042 110.8494 109.273 110.8405 109.195 107.425 109.2165 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 6 6 6 7 7 7 5 5 5 7 7 7 5 5 6 6 5 5 5 12 12 12 13 13 13 4 4 4 12 12 12 13 13 13 3 3 3 14 14 14 15 15 15 2 2 2 9 9 9 2 2 8 8 7 7 23 23 1 1 1 9 9 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 10 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 3 16 17 3 16 17 4 18 19 4 18 19 8 9 8 9 6 14 15 6 14 15 6 14 15 2 16 17 2 16 17 2 16 17 2 18 19 2 18 19 2 18 19 20 21 22 20 21 22 10 23 10 23 1 11 1 11 24 25 26 24 25 7.3394 -112.8381 128.3401 -172.6188 67.2037 -51.6181 15.8901 -103.1809 137.0012 -164.1524 76.7766 -43.0413 178.2336 -2.0819 -1.7191 177.9654 37.1592 158.6044 -80.1972 158.6865 -79.8683 41.3301 -80.5085 40.9367 162.1351 -27.4816 91.5857 -147.2943 -149.5848 -30.5175 90.6026 90.1741 -150.7586 -29.6385 -32.43 86.5852 -152.5528 -154.4091 -35.3939 85.4681 85.0863 -155.8985 -35.0365 -171.9915 -50.4712 69.2316 8.3302 129.8505 -110.4466 178.7161 -1.1427 -1.6201 178.5212 0.4029 -179.3954 -179.7337 0.4679 -119.7526 0.6371 121.0479 60.0614 -179.5489 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 138.1024 AuxInfo=1/0/N:8,11,3,4,5,6,9,7,10,2,1/E:(3,4)(5,6)/CRV:7.3,8.3,9.3,11.1/rA:26O1NCCCCC3CC3C3CHHHHHHHHHHHHHHH/rB:;;s3;s2s3;s2s4;s2;s7;s7;s1s9;s10;s3;s3;s4;s4;s5;s5;s6;s6;s8;s8;s8;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.320969 0.000000 6.612333 2.417952 0.000000 6.692844 2.417628 1.539288 0.000000 5.220266 1.490475 1.538297 2.466670 0.000000 5.381590 1.490268 2.467908 1.539079 2.465532 0.000000 2.945108 1.381938 3.752599 3.754784 2.536866 2.540855 0.000000 2.836117 2.433548 4.805181 4.365236 3.854126 2.869049 1.494810 0.000000 2.376336 2.398611 4.400397 4.789528 2.922298 3.793645 1.375615 2.530724 0.000000 1.225615 3.757229 5.846292 6.171254 4.365823 5.043210 2.503019 3.031990 1.447432 0.000000 2.364088 4.895312 6.667472 7.251993 5.135050 6.299286 3.816440 4.535010 2.507090 1.513081 0.000000 7.357818 3.282629 1.103025 2.195763 2.194574 3.352182 4.569630 5.680465 5.079036 6.516527 7.205376 0.000000 7.083795 3.057759 1.105088 2.188064 2.188053 3.073565 4.310929 5.341462 4.895376 6.306340 7.069129 1.768677 0.000000 7.474339 3.282221 2.195678 1.102982 3.351032 2.195183 4.570282 5.021433 5.656050 7.012872 8.124674 2.807756 2.357394 0.000000 7.188125 3.057308 2.187597 1.105096 3.071854 2.188565 4.316486 4.858276 5.329546 6.684288 7.750739 2.356824 3.017731 1.768877 0.000000 5.289795 2.138536 2.205724 3.111106 1.111929 3.170735 2.894258 4.258944 2.987416 4.349445 4.944292 2.370492 3.022797 4.114507 3.376656 0.000000 5.145740 2.143950 2.206923 3.334116 1.111259 3.257831 2.820017 4.212142 2.841181 4.189087 4.762139 2.851669 2.356480 4.033665 4.080784 1.794817 0.000000 5.511101 2.140656 3.110736 2.203285 3.171725 1.111433 2.898740 2.905893 4.180739 5.309082 6.624621 4.113747 3.376889 2.366841 3.020267 4.051789 3.696727 0.000000 5.413634 2.146465 3.333305 2.204105 3.258453 1.110328 2.834720 2.767105 4.136711 5.240248 6.574202 4.032415 4.080267 2.847973 2.353037 3.696050 4.154151 1.793949 0.000000 1.969614 3.381064 5.791744 5.462412 4.688559 3.981977 2.159150 1.119808 2.651267 2.564634 4.053489 6.646002 6.299733 6.128608 5.943224 4.989035 4.898264 3.972384 3.849207 0.000000 3.534235 2.763333 4.914788 4.344621 4.190431 2.832869 2.169736 1.096004 3.269807 3.792094 5.269567 5.899289 5.273667 4.776807 4.980147 4.822822 4.465283 2.446945 2.879601 1.767586 0.000000 3.494157 2.788655 5.012592 4.333045 4.218304 2.878471 2.167029 1.096443 3.243752 3.751866 5.223770 5.781821 5.699345 5.023340 4.592971 4.480655 4.806137 3.102403 2.355765 1.766160 1.784181 0.000000 3.278864 2.644760 4.095748 4.816359 2.561865 4.134391 2.139167 3.510677 1.084426 2.141416 2.586077 4.628817 4.548226 5.710840 5.345976 2.450001 2.278128 4.630519 4.621041 3.732298 4.181920 4.156967 0.000000 3.091061 5.052674 6.584672 7.332528 5.094463 6.489421 4.127134 4.998089 2.807576 2.167784 1.095098 7.135891 6.828663 8.135423 7.937473 5.014388 4.499345 6.738373 6.933444 4.626403 5.581164 5.814159 2.624284 0.000000 2.493961 5.834773 7.719678 8.227035 6.191370 7.180351 4.648654 5.112784 3.439433 2.160108 1.098581 8.280980 8.117809 9.085697 8.717356 6.010010 5.829004 7.442847 7.378226 4.422575 5.823169 5.773382 3.663183 1.770947 0.000000 3.091997 5.053656 6.637457 7.298255 5.108114 6.485058 4.124983 4.991220 2.806579 2.167733 1.095127 7.020098 7.140459 8.250614 7.672833 4.685494 4.834804 6.975999 6.708288 4.630056 5.844847 5.522949 2.623309 1.770663 1.771020 0.000000 2.5298487 0.5517298 0.4615080 -9.93968 -9.91328 -9.91290 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1.68151 22.37653 22.48116 22.55604 22.57292 22.60880 22.65308 22.66373 22.67333 22.76332 31.53639 41.58510 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.70520 -14.02796 -9.94709 -9.94649 -9.94145 -9.93968 -9.91328 -9.91290 -9.87312 -9.86553 -9.86537 -0.93050 -0.87808 -0.75004 -0.68615 -0.68301 -0.65664 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3.960053 2.889988 2.441142 3.082477 3.986445 3.623042 0.000000 5.478144 2.147200 3.381853 2.216884 3.310139 1.103550 2.791079 2.693538 4.133608 5.261899 6.608099 4.245256 3.901410 2.758580 2.426670 3.773406 4.178318 1.788230 0.000000 2.074131 3.368778 5.747977 5.436709 4.658373 3.990354 2.143000 1.100515 2.638762 2.614504 4.137220 6.691649 6.063145 6.200015 5.739786 4.995257 4.839140 4.128383 3.780600 0.000000 3.754023 2.715631 4.812998 4.287444 4.145585 2.745453 2.177278 1.105848 3.340945 3.947619 5.444250 5.863486 4.962910 4.831320 4.806775 4.789439 4.451166 2.548860 2.617964 1.808318 0.000000 3.545186 2.838077 5.055800 4.343942 4.252126 2.975425 2.171890 1.107630 3.228265 3.761686 5.249383 5.942698 5.564547 5.066278 4.441864 4.504262 4.827248 3.387202 2.369420 1.787998 1.786849 0.000000 3.359514 2.640893 4.072653 4.737697 2.529506 4.126798 2.149891 3.540402 1.096168 2.161804 2.596405 4.612497 4.521043 5.765344 4.964596 2.423250 2.243494 4.658517 4.618983 3.727751 4.236097 4.140822 0.000000 3.161198 5.057192 6.533393 7.283868 5.041238 6.502292 4.163613 5.067432 2.818855 2.190728 1.106653 7.053357 6.765417 8.261298 7.578389 4.973018 4.419568 6.812737 6.932676 4.671464 5.738228 5.831974 2.624229 0.000000 2.522677 5.873112 7.712028 8.192925 6.176391 7.234636 4.708408 5.202391 3.453628 2.166379 1.101020 8.283737 8.067375 9.200528 8.360018 6.004833 5.785470 7.601429 7.410353 4.517760 6.018082 5.797557 3.672865 1.799483 0.000000 3.168288 5.061720 6.602566 7.185927 5.064012 6.496866 4.162945 5.062498 2.811967 2.190651 1.106700 7.001718 7.107906 8.253008 7.217699 4.647578 4.767714 7.063237 6.736457 4.717193 5.976547 5.523099 2.606703 1.784089 1.799761 0.000000 2.4495481 0.5465876 0.4572087 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= 138 138 138 138 138 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 4656 NPrTT= 23281 LenC2= 4407 LenP2D= 15216. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 1.84D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 138 138 138 138 138 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -480.983957995218 -480.967084524072 0.016873471146 -481.158930378597 -0.191845854525 -481.178597632463 -0.019667253866 -481.267225816855 -0.088628184393 -481.269872003385 -0.002646186530 -481.270501497353 -0.000629493968 -481.270523220237 -0.000021722884 -481.270529332955 -0.000006112718 -481.270530426266 -0.000001093311 -481.270741244661 -0.000210818395 -481.270741536221 -0.000000291560 -481.270741519229 0.000000016992 -481.270741542471 -0.000000023242 -481.270741544379 -0.000000001908 -481.270741544577 -0.000000000197 -481.270741544602 -0.000000000025 -481.270741544593 0.000000000009 -481.270741545 18 4.792311760608e+02 -2.354552685694e+03 7.770167389256e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50194007. IVT= 79082 IEndB= 79082 NGot= 402653184 MDV= 353860718 LenX= 353860718 LenY= 353840677 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.29913469e+00 -8.25280596e-01 8.24790284e-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 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.034878474 0.070900677 0.012305531 -0.012251232 -0.004838729 0.000157166 -0.004486418 -0.006628441 -0.006475062 -0.006723783 0.002789732 0.006834457 0.009802937 0.001642951 0.001320644 0.007034790 0.005629344 -0.001502790 -0.019278419 0.000473926 0.002374881 0.022874098 0.016428816 0.000600586 0.006136872 -0.009389327 -0.002946668 -0.019295835 -0.052808944 -0.009993822 0.010460251 -0.007415038 -0.002998742 0.000367308 -0.000580017 -0.000162779 0.001528806 0.000900027 -0.000237851 -0.000006506 0.000752045 0.000216984 0.001764784 0.000153562 0.000089703 0.000512189 0.000678992 -0.001663025 0.000108295 0.000240004 0.002616265 0.000013438 -0.000400548 0.002003214 -0.000691295 0.000088267 -0.003160267 -0.010644359 -0.007325652 -0.000071218 -0.008025816 0.002025383 -0.002760360 -0.006123468 0.000177170 0.005463172 -0.003782749 -0.006691891 -0.000885209 -0.003285728 -0.003892185 -0.006065673 0.001200388 0.003371296 0.000638198 -0.002087024 -0.006281419 0.004302665 0.070900677 0.012526425 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -481.281441122436 -481.281454270493 -0.000013148058 -481.281452307556 0.000001962937 -481.281454471762 -0.000002164206 -481.281454526598 -0.000000054836 -481.281454536391 -0.000000009793 -481.281454536834 -0.000000000442 -481.281454536842 -0.000000000009 -481.281454536836 0.000000000006 -481.281454537 9 4.788115493656e+02 -2.345620702578e+03 7.727460984529e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50194007. IVT= 79082 IEndB= 79082 NGot= 402653184 MDV= 353860718 LenX= 353860718 LenY= 353840677 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= 9870 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 O O O O O O O O O O O O O O O O O O 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 -18.706757 -14.033423 -9.952964 -9.952330 -9.945515 -9.942617 -9.917116 -9.916777 -9.880404 -9.874495 -9.871920 -0.897369 -0.884929 -0.751939 -0.687791 -0.682022 -0.654448 -0.612734 -0.579143 -0.546697 -0.511733 -0.471992 -0.459412 -0.428940 -0.399734 -0.397527 -0.388215 -0.383203 -0.367430 -0.362954 -0.353465 -0.341294 -0.335386 -0.324751 -0.319614 -0.311888 -0.305893 -0.296239 -0.282946 -0.255921 -0.168635 -0.162336 -0.049391 0.050320 0.064072 0.076012 0.080889 0.083518 0.101441 0.107228 0.118340 0.122709 0.133735 0.144180 0.152423 0.160808 0.168266 0.170206 0.176062 0.184216 0.190880 0.198685 0.201710 0.213352 0.217302 0.233319 0.241743 0.244252 0.263860 0.274167 0.278843 0.282641 0.289160 0.294906 0.310941 0.322533 0.329911 0.348517 0.354530 0.362124 0.370773 0.385132 0.390734 0.394639 0.402312 0.430976 0.446313 0.451253 0.468923 0.486222 0.494585 0.514464 0.525412 0.553360 0.575989 0.596513 0.633418 0.718209 0.751015 0.782621 0.785172 0.852134 0.871851 0.879194 0.906727 0.909647 0.947266 0.953497 0.966114 0.994107 1.009587 1.029526 1.054340 1.071571 1.077541 1.088224 1.094129 1.118886 1.156266 1.182672 1.189610 1.206958 1.260976 1.279705 1.341434 1.380515 1.389128 1.531413 1.684811 22.372061 22.486400 22.552959 22.569608 22.605296 22.638412 22.645622 22.653370 22.740924 31.528048 41.580094 29.117874 22.046207 15.958300 15.958124 15.958577 15.958443 15.957698 15.957404 15.954747 15.954216 15.955149 2.567277 1.803809 1.483334 1.445606 1.634307 1.481008 1.435806 1.549768 1.390539 1.379930 1.317341 1.042192 1.343891 1.388402 1.000503 1.239605 1.115316 1.358972 1.036782 1.042193 1.250955 1.532266 1.311173 1.288992 1.356585 1.106599 1.803645 1.420952 1.522562 1.642272 2.336456 1.845120 1.700256 1.054674 1.255801 1.256190 1.485578 1.132091 1.147087 1.141166 1.192967 1.266959 1.145678 1.114617 1.169106 1.242263 0.991499 1.232207 1.221035 1.233711 1.180473 1.203005 1.331426 1.314026 1.508109 1.573133 1.177104 1.399057 1.339013 1.231081 1.599170 1.601499 1.571174 1.805501 1.576024 1.783427 1.550711 2.208571 1.644098 1.629720 1.838715 1.642293 2.170305 1.283325 2.211334 2.782891 1.777789 1.986715 1.898974 2.652913 2.168361 2.420698 1.979834 3.336895 2.090725 2.038415 2.130305 2.350657 2.670042 2.624094 2.917273 3.000876 2.813506 2.887989 3.082443 3.003945 2.907242 2.821484 2.959311 2.801149 2.709069 2.685159 2.678464 2.587632 2.737994 2.597580 2.682977 2.647947 2.747615 2.658904 2.712454 2.705071 2.666343 2.705082 2.706689 3.015378 3.847599 5.142131 57.411040 57.411528 57.409786 57.407873 57.394530 57.388646 57.374601 57.385118 57.390269 80.071568 105.845548 4.788115493656D+02 PT1229S Mon Mar 5 23:26:03 2018 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 O N C C C C C C C C C H H H H H H H H H H H H H H H -0.257538 -0.182389 -0.472417 -0.471575 -0.372376 -0.339617 0.444660 -0.820130 -0.481461 0.185330 -0.812331 0.233410 0.233238 0.234272 0.233978 0.229880 0.236166 0.225443 0.232341 0.332498 0.224037 0.224607 0.231595 0.229498 0.249118 0.229764 0.00000 -9.94262 -9.91712 -9.91678 -9.88040 -9.87449 -9.87192 -0.89737 -0.88493 -0.75194 -0.68779 -0.68202 -0.65445 -0.61273 -0.57914 -0.54670 -0.51173 -0.47199 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 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 26 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|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|26 H 1S|2S 1.13252 0.85922 0.96978 0.87356 1.27499 1.08520 1.01181 0.42514 0.27028 0.39058 1.15918 0.83108 0.82021 0.70249 0.96184 0.94828 1.16558 0.08256 0.08810 0.39268 1.17428 0.81424 0.72315 0.63971 0.85465 0.90052 0.90753 0.09794 0.17181 0.17671 1.17429 0.81424 0.72412 0.63661 0.90139 0.85251 0.90822 0.16664 0.09939 0.17562 1.17433 0.81426 0.73370 0.63417 0.88768 0.79603 0.94841 0.09598 0.07614 0.22161 1.17433 0.81426 0.73477 0.62916 0.79925 0.88919 0.94165 0.04523 0.10491 0.23135 1.17451 0.81411 0.77472 0.28809 0.85111 0.92162 0.74973 -0.05905 -0.09898 0.16826 1.17415 0.81428 0.72192 0.73247 0.98509 0.85162 0.91086 0.26703 0.14268 0.19868 1.17424 0.81415 0.73347 0.54699 0.88657 0.90135 0.87177 0.03021 0.13747 0.33848 1.17465 0.81391 0.78581 0.34805 0.91185 0.84963 0.69195 0.08114 0.00825 0.16705 1.17424 0.81425 0.72805 0.71412 0.91505 0.89750 0.90988 0.22909 0.19757 0.21149 0.51364 0.25253 0.51414 0.26054 0.51342 0.25438 0.51372 0.25990 0.51295 0.25673 0.51376 0.24710 0.51376 0.26128 0.51554 0.24401 0.49512 0.17808 0.50953 0.27029 0.50627 0.26810 0.51801 0.26149 0.50677 0.26757 0.50722 0.24332 0.50680 0.26782 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 O N C C C C C C C C C H H H H H H H H H H H H H H H -0.293082 -0.152012 -0.460551 -0.453046 -0.382292 -0.364109 0.415873 -0.798779 -0.434706 0.167714 -0.791225 0.233830 0.225318 0.232197 0.226388 0.230319 0.239131 0.224964 0.240452 0.326799 0.220185 0.225633 0.220496 0.225664 0.249459 0.225381 0.00000 -2.49772165e+00 -8.80398021e-01 8.88377800e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.3486 -2.2377 0.2258 6.7352 -73.0527 -66.2106 -67.2903 -9.4668 0.1359 2.0379 -4.2015 2.6406 1.5609 -9.4668 0.1359 2.0379 -52.8952 -44.1486 38.4989 -13.2716 -44.5205 12.6042 0.9485 -14.4977 14.4560 3.1916 -2544.6371 -622.7329 -182.9830 -145.6807 123.6414 -47.9286 -52.5271 118.3864 -44.2445 -550.3165 -439.9300 -130.7220 -10.3490 44.7786 -15.1193 0 -481.2814545 2.823E-9 1.916E-5 -3.1237293,1.9632021,1.1605272,-7.0383247,0.101046,1.5151026 C01 [X(C9H15N1O1)] -2.4977216 -0.880398 0.0888378 @ 0.000010213 0.000045434 -0.000031384 0.000006814 -0.000019594 -0.000046122 -0.000001539 -0.000037322 0.000038163 -0.000008824 0.000013874 -0.000018275 -0.000006250 0.000003334 -0.000028450 -0.000002632 0.000034384 0.000009022 -0.000001829 0.000001483 0.000055009 0.000004921 -0.000004685 -0.000009620 0.000031968 0.000029503 -0.000011896 -0.000034555 -0.000070700 0.000015585 -0.000019086 0.000020624 0.000021942 0.000008308 0.000005059 0.000001880 0.000003579 0.000008570 -0.000005667 0.000015128 0.000002712 0.000006318 0.000006262 0.000002235 0.000016775 -0.000015499 -0.000007728 0.000022454 0.000007859 -0.000000918 0.000021092 0.000003480 -0.000003296 0.000000753 -0.000004807 0.000000103 0.000003572 0.000002675 0.000004653 -0.000015312 0.000009614 0.000008973 -0.000012890 -0.000001534 0.000001747 -0.000014185 -0.000021402 -0.000012798 0.000005474 0.000008974 -0.000009235 -0.000011230 -0.000000386 0.000001420 -0.000000139 -0.000001450 -0.000017832 -0.000012871 138.1024 AuxInfo=1/0/N:8,11,3,4,5,6,9,7,10,2,1/E:(3,4)(5,6)/CRV:7.3,8.3,9.3,11.1/rA:26O1NCCCCC3CC3C3CHHHHHHHHHHHHHHH/rB:;;s3;s2s3;s2s4;s2;s7;s7;s1s9;s10;s3;s3;s4;s4;s5;s5;s6;s6;s8;s8;s8;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000264801 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C9H15NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 138.1024 0 1 AuxInfo=1/0/N:8,11,3,4,5,6,9,7,10,2,1/E:(3,4)(5,6)/CRV:7.3,8.3,9.3,11.1/rA:26O1NCCCCC3CC3C3CHHHHHHHHHHHHHHH/rB:;;s3;s2s3;s2s4;s2;s7;s7;s1s9;s10;s3;s3;s4;s4;s5;s5;s6;s6;s8;s8;s8;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18223.inp" -scrdir="/scratch/" chk=000264801-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 000264801 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 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000154 0.000047 0.148749 0.033938 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.035645e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 612.7816067260 140 324 140 42 42 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 26 26 26 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 0 138.1024 AuxInfo=1/0/N:8,11,3,4,5,6,9,7,10,2,1/E:(3,4)(5,6)/CRV:7.3,8.3,9.3,11.1/rA:26O1NCCCCC3CC3C3CHHHHHHHHHHHHHHH/rB:;;s3;s2s3;s2s4;s2;s7;s7;s1s9;s10;s3;s3;s4;s4;s5;s5;s6;s6;s8;s8;s8;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.435817 0.000000 6.696579 2.394097 0.000000 6.763966 2.382110 1.550106 0.000000 5.301078 1.484575 1.547241 2.432756 0.000000 5.512798 1.486637 2.425014 1.545051 2.458303 0.000000 3.063004 1.381358 3.729647 3.711901 2.524637 2.542963 0.000000 2.950416 2.463129 4.807222 4.371554 3.872925 2.907678 1.516734 0.000000 2.448603 2.420307 4.401718 4.751830 2.920450 3.816842 1.400331 2.560967 0.000000 1.282601 3.804752 5.861225 6.160331 4.375074 5.102712 2.561916 3.102772 1.462024 0.000000 2.432373 4.930770 6.656939 7.209946 5.117315 6.345482 3.876815 4.624149 2.528652 1.537383 0.000000 7.495109 3.327416 1.102634 2.225705 2.212495 3.402937 4.613362 5.771129 5.116727 6.566073 7.200033 0.000000 7.047968 2.901232 1.105490 2.191341 2.189038 2.834047 4.156403 5.156452 4.827088 6.242233 7.028784 1.786148 0.000000 7.675914 3.336511 2.226311 1.102819 3.409879 2.212016 4.635868 5.113573 5.748000 7.139103 8.228516 2.741625 2.468012 0.000000 6.988477 2.840459 2.192557 1.105370 2.840305 2.185197 4.047187 4.694563 5.007560 6.379181 7.386431 2.470882 3.089745 1.788797 0.000000 5.383401 2.138448 2.214247 2.968565 1.109736 3.154319 2.897650 4.290354 2.997642 4.370818 4.935704 2.436024 3.079084 4.017092 2.968400 0.000000 5.199178 2.141122 2.218502 3.368577 1.106730 3.259871 2.804385 4.223192 2.827729 4.174582 4.717069 2.791900 2.406786 4.224610 3.907371 1.788449 0.000000 5.778468 2.149303 2.904281 2.201674 3.088546 1.110299 2.993889 3.108117 4.278060 5.474010 6.756628 3.960054 2.889988 2.441142 3.082477 3.986445 3.623042 0.000000 5.478144 2.147201 3.381853 2.216883 3.310139 1.103550 2.791080 2.693539 4.133607 5.261899 6.608100 4.245256 3.901410 2.758580 2.426670 3.773406 4.178318 1.788230 0.000000 2.074130 3.368778 5.747978 5.436709 4.658374 3.990355 2.143000 1.100515 2.638762 2.614504 4.137220 6.691649 6.063145 6.200015 5.739786 4.995258 4.839140 4.128384 3.780600 0.000000 3.754023 2.715631 4.812998 4.287444 4.145585 2.745453 2.177279 1.105848 3.340945 3.947619 5.444250 5.863487 4.962910 4.831320 4.806775 4.789440 4.451167 2.548860 2.617964 1.808318 0.000000 3.545186 2.838077 5.055800 4.343942 4.252127 2.975425 2.171890 1.107630 3.228264 3.761686 5.249383 5.942699 5.564547 5.066278 4.441864 4.504263 4.827248 3.387202 2.369421 1.787997 1.786849 0.000000 3.359514 2.640893 4.072654 4.737698 2.529507 4.126798 2.149891 3.540402 1.096168 2.161803 2.596405 4.612498 4.521043 5.765344 4.964597 2.423251 2.243494 4.658518 4.618984 3.727752 4.236098 4.140822 0.000000 3.161198 5.057192 6.533393 7.283868 5.041239 6.502291 4.163612 5.067432 2.818855 2.190728 1.106652 7.053358 6.765417 8.261298 7.578389 4.973018 4.419568 6.812737 6.932676 4.671463 5.738228 5.831974 2.624229 0.000000 2.522677 5.873111 7.712028 8.192925 6.176391 7.234635 4.708407 5.202391 3.453628 2.166379 1.101020 8.283737 8.067375 9.200528 8.360018 6.004833 5.785470 7.601428 7.410353 4.517760 6.018082 5.797557 3.672864 1.799482 0.000000 3.168288 5.061719 6.602567 7.185928 5.064012 6.496866 4.162944 5.062498 2.811967 2.190650 1.106700 7.001719 7.107907 8.253008 7.217699 4.647578 4.767714 7.063237 6.736458 4.717193 5.976548 5.523098 2.606703 1.784089 1.799761 0.000000 C9H15NO 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 0 138.1024 AuxInfo=1/0/N:8,11,3,4,5,6,9,7,10,2,1/E:(3,4)(5,6)/CRV:7.3,8.3,9.3,11.1/rA:26O1NCCCCC3CC3C3CHHHHHHHHHHHHHHH/rB:;;s3;s2s3;s2s4;s2;s7;s7;s1s9;s10;s3;s3;s4;s4;s5;s5;s6;s6;s8;s8;s8;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 2.4495483 0.5465876 0.4572087 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= 4656 NPrTT= 23281 LenC2= 4407 LenP2D= 15216. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 1.84D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 138 138 138 138 138 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -480.999997076958 -480.932684688220 0.067312388738 -481.150510585241 -0.217825897021 -481.202541385645 -0.052030800404 -481.275295587439 -0.072754201794 -481.280650242538 -0.005354655099 -481.281329821278 -0.000679578740 -481.281375860042 -0.000046038764 -481.281392492826 -0.000016632784 -481.281394282430 -0.000001789604 -481.281502907911 -0.000108625481 -481.281503051286 -0.000000143374 -481.281502990560 0.000000060726 -481.281503078873 -0.000000088313 -481.281503085051 -0.000000006178 -481.281503085508 -0.000000000457 -481.281503085541 -0.000000000033 -481.281503085540 0.000000000001 -481.281503086 18 4.788113519938e+02 -2.345620332054e+03 7.727458702485e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=50194243. IVT= 79318 IEndB= 79318 NGot= 402653184 MDV= 353860482 LenX= 353860482 LenY= 353840441 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= 9870 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 402652780 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=50122556. 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 5.08D-15 1.23D-09 XBig12= 4.07D+02 1.82D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 5.08D-15 1.23D-09 XBig12= 1.79D+02 2.66D+00. 78 vectors produced by pass 2 Test12= 5.08D-15 1.23D-09 XBig12= 2.96D-01 6.60D-02. 78 vectors produced by pass 3 Test12= 5.08D-15 1.23D-09 XBig12= 7.83D-05 1.12D-03. 36 vectors produced by pass 4 Test12= 5.08D-15 1.23D-09 XBig12= 3.10D-09 6.69D-06. 3 vectors produced by pass 5 Test12= 5.08D-15 1.23D-09 XBig12= 1.27D-13 3.04D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 351 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 114.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 165.612 -5.038 107.491 1.067 -0.591 71.448 297.006 1.362 183.358 2.852 -2.486 117.428 (Enter /mnt/data/applications/G09/g09/l716.exe) PT833.600S Mon Mar 5 23:29:44 2018 -18.70677 -14.03344 -9.95297 -9.95234 -9.94551 -9.94262 -9.91711 -9.91678 -9.88041 -9.87451 -9.87192 -0.89738 -0.88494 -0.75194 -0.68779 -0.68202 -0.65445 -0.61274 -0.57915 -0.54670 -0.51174 -0.47200 -0.45941 -0.42894 -0.39974 -0.39752 -0.38822 -0.38320 -0.36743 -0.36296 -0.35347 -0.34130 -0.33539 -0.32475 -0.31961 -0.31189 -0.30589 -0.29624 -0.28295 -0.25592 -0.16865 -0.16234 -0.04939 0.05030 0.06407 0.07601 0.08089 0.08351 0.10145 0.10723 0.11834 0.12271 0.13373 0.14418 0.15241 0.16080 0.16826 0.17019 0.17606 0.18421 0.19087 0.19869 0.20170 0.21335 0.21730 0.23331 0.24173 0.24421 0.26384 0.27416 0.27883 0.28263 0.28916 0.29489 0.31094 0.32252 0.32992 0.34852 0.35452 0.36210 0.37077 0.38509 0.39073 0.39464 0.40234 0.43097 0.44631 0.45123 0.46886 0.48624 0.49456 0.51445 0.52538 0.55337 0.57598 0.59651 0.63342 0.71820 0.75100 0.78260 0.78517 0.85213 0.87185 0.87914 0.90669 0.90964 0.94727 0.95349 0.96608 0.99410 1.00959 1.02949 1.05434 1.07155 1.07753 1.08821 1.09412 1.11888 1.15626 1.18266 1.18962 1.20697 1.26097 1.27970 1.34142 1.38051 1.38906 1.53141 1.68481 22.37205 22.48640 22.55296 22.56960 22.60529 22.63841 22.64562 22.65337 22.74092 31.52804 41.58008 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 O N C C C C C C C C C H H H H H H H H H H H H H H H -0.293068 -0.152113 -0.460272 -0.453179 -0.382446 -0.363966 0.415866 -0.798771 -0.434874 0.167744 -0.791231 0.233790 0.225238 0.232197 0.226396 0.230353 0.239172 0.224954 0.240465 0.326798 0.220189 0.225659 0.220576 0.225668 0.249466 0.225387 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O N C C C C C C C C C -0.293068 -0.152113 -0.001243 0.005414 0.087079 0.101453 0.415866 -0.026124 -0.214298 0.167744 -0.090709 0.00000 -2.52963533e+00 -7.87651913e-01 3.40792547e-02 1.65612329e+02 -5.03788747e+00 1.07490533e+02 1.06691807e+00 -5.91256525e-01 7.14477813e+01 -0.0009 -0.0008 -0.0008 5.1901 7.0747 11.9018 15.9488 61.3903 74.0028 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 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 9.0229 61.3586 73.9726 112.3563 136.4337 165.4631 184.2993 230.1237 247.6951 270.1027 316.2147 349.9400 480.3480 531.4614 535.1863 573.6162 592.5480 672.4339 772.7854 816.3771 860.2483 861.0770 876.9699 918.6675 924.1246 944.7641 981.4591 1007.7047 1017.5710 1049.1586 1052.0197 1085.7489 1116.8690 1147.7618 1169.8296 1175.8725 1192.6202 1223.7381 1244.5291 1307.2910 1314.2208 1333.0604 1337.9689 1358.7065 1377.7453 1402.9796 1426.9069 1440.2466 1451.8164 1460.9411 1468.6895 1474.5480 1488.6266 1496.3504 1503.7008 1559.0470 1599.1822 2953.8161 2958.4364 2967.9964 2976.7336 3007.2227 3012.5748 3023.3671 3050.9914 3053.3571 3062.0865 3080.8752 3093.5138 3094.7154 3118.3373 3131.3841 1.0556 4.2201 2.7197 2.7405 3.4595 2.9208 1.1104 2.1917 1.9503 5.5622 3.4440 2.9177 3.6782 4.0156 2.7265 1.8777 2.3085 3.4620 2.2755 1.4191 2.1990 1.8562 2.8519 2.4838 1.4619 2.0744 1.7114 1.8599 1.7285 1.9183 1.5330 1.6275 1.6395 2.0972 1.5026 2.0389 2.3634 1.2655 1.2622 1.3404 1.2398 1.4028 1.4282 1.2331 1.5170 1.4680 5.9579 1.2304 1.1279 1.0507 1.0889 1.0933 1.0789 1.0880 1.0666 4.5201 4.8287 1.0662 1.0645 1.0376 1.0368 1.0764 1.0634 1.0877 1.0961 1.0945 1.0974 1.1003 1.1051 1.1006 1.0990 1.0881 0.0001 0.0094 0.0088 0.0204 0.0379 0.0471 0.0222 0.0684 0.0705 0.2391 0.2029 0.2105 0.5000 0.6683 0.4601 0.3640 0.4776 0.9223 0.8006 0.5572 0.9588 0.8109 1.2923 1.2351 0.7356 1.0909 0.9713 1.1127 1.0545 1.2441 0.9996 1.1304 1.2049 1.6278 1.2115 1.6610 1.9806 1.1166 1.1518 1.3497 1.2616 1.4688 1.5064 1.3412 1.6966 1.7024 7.1472 1.5037 1.4006 1.3213 1.3838 1.4006 1.4087 1.4353 1.4209 6.4731 7.2758 5.4808 5.4892 5.3853 5.4126 5.7350 5.6864 5.8581 6.0115 6.0118 6.0626 6.1535 6.2308 6.2102 6.2965 6.2863 1.0411 2.9836 1.7043 0.7697 1.3991 1.1006 1.7242 3.6216 1.4178 6.6715 0.0927 3.1113 0.7920 9.6795 0.4804 3.3577 0.0160 7.4306 1.2122 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