Gaussian 09 GINC-KIMIK2023 CBGUSER 000222709 EM64L-G09RevD.01 4-Dec-2017 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 174.13449999999995 0 1 AuxInfo=1/0/N:9,7,5,3,4,13,11,6,14,12,10,8,2,1/CRV:6.3,7.3,9.3,10.3,11.3,12.3,13.2,14.1/rA:31O1N2CCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s6;s7;s8;s10;s2s10;s11;s2s13;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27565.inp" -scrdir="/scratch/" chk=000222709.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000222709 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 9 9 9 10 10 11 11 12 13 13 14 8 12 14 4 5 15 16 6 17 18 7 19 20 8 21 22 9 23 24 10 25 26 27 11 12 13 28 29 14 30 31 1.2131 1.3569 1.3599 1.5327 1.5346 1.1071 1.1071 1.534 1.1091 1.1091 1.5351 1.1073 1.1073 1.5114 1.1099 1.1099 1.527 1.1076 1.1076 1.4969 1.096 1.096 1.0957 1.4059 1.4077 1.3954 1.0961 1.0972 1.4045 1.0879 1.0973 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 12 4 4 4 5 5 15 3 3 3 6 6 17 3 3 3 7 7 19 4 4 4 8 8 21 5 5 5 9 9 23 1 1 6 7 7 7 25 25 26 8 8 11 10 10 13 2 2 10 11 11 14 2 2 13 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 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 5 15 16 15 16 16 6 17 18 17 18 18 7 19 20 19 20 20 8 21 22 21 22 22 9 23 24 23 24 24 6 10 10 25 26 27 26 27 27 11 12 12 13 28 28 10 29 29 14 30 30 13 31 31 118.3309 111.1485 110.0699 110.0699 109.7765 109.7761 105.8648 111.5341 110.4776 110.477 109.5789 109.5797 104.9881 111.491 109.9858 109.9861 109.7949 109.7958 105.6214 111.6817 109.8161 109.8183 109.7086 109.7108 105.943 111.6554 109.8914 109.8925 109.6886 109.6888 105.8592 122.626 120.1732 117.2008 111.6309 111.6313 111.2003 107.331 107.4073 107.407 118.2006 123.6842 118.1152 119.6726 119.2471 121.0803 122.7187 115.3288 121.9525 118.5765 120.8297 120.5938 122.5862 115.9162 121.4976 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 14 14 12 12 5 5 5 15 15 15 16 16 16 4 4 4 15 15 15 16 16 16 3 3 3 17 17 17 18 18 18 3 3 3 19 19 19 20 20 20 4 4 21 21 22 22 5 5 5 23 23 23 24 24 24 1 1 6 6 8 8 12 12 8 8 11 11 10 10 28 28 11 11 30 30 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 12 12 14 14 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 10 29 13 31 6 17 18 6 17 18 6 17 18 7 19 20 7 19 20 7 19 20 8 21 22 8 21 22 8 21 22 9 23 24 9 23 24 9 23 24 1 10 1 10 1 10 25 26 27 25 26 27 25 26 27 11 12 11 12 13 28 13 28 2 29 2 29 14 30 14 30 2 31 2 31 0.0017 -179.9942 0.004 -179.9969 -179.9967 57.8688 -57.8616 -58.155 179.7105 63.9801 58.1621 -63.9724 -179.7027 179.9989 -57.9635 57.9599 57.9865 -179.9758 -64.0525 -57.9891 64.0485 179.9719 -179.9815 -58.0423 58.0751 -57.3306 64.6086 -179.2741 57.3678 179.307 -64.5756 -179.9879 58.0639 -58.0386 57.8644 -64.0838 179.8137 -57.8391 -179.7874 64.1102 0.0569 -179.9328 -121.9442 58.0661 122.0622 -57.9274 -60.0737 60.0583 179.9922 61.9913 -177.8768 -57.9428 177.8598 -62.0083 57.9257 -0.183 179.8081 179.8069 -0.202 -179.9994 0.0037 0.009 -179.9879 -179.9993 -0.0036 -0.0082 179.9875 -0.0037 179.9986 179.9931 -0.0046 -0.003 179.998 179.9947 -0.0044 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 171 186 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7021 NPrTT= 35325 LenC2= 6042 LenP2D= 19863. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 1.27D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 171 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00301 0.00308 0.00316 0.00333 0.00409 0.00615 0.00690 0.00806 0.01619 0.02012 0.02059 0.02076 0.02085 0.02088 0.02114 0.02197 0.03409 0.03462 0.03482 0.03483 0.03899 0.04771 0.04790 0.04805 0.04856 0.05311 0.05488 0.05565 0.08318 0.08367 0.08398 0.08432 0.09783 0.12196 0.12232 0.12250 0.12281 0.12986 0.15316 0.16000 0.16000 0.16000 0.16002 0.16005 0.16139 0.20239 0.21886 0.21901 0.21907 0.21941 0.22157 0.22990 0.23365 0.24250 0.25321 0.25484 0.28953 0.29006 0.29081 0.29558 0.29841 0.31534 0.32370 0.32612 0.32631 0.32692 0.32778 0.32854 0.32866 0.32891 0.32899 0.32906 0.33791 0.33988 0.34018 0.34124 0.34129 0.34200 0.34992 0.35094 0.41184 0.43363 0.45284 0.45485 0.51438 0.52711 0.76108 RFO step: Lambda=-1.00024391D-06. 1 2 0.00084810 0.00000091 0.00000039 0.00000018 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 2.39112 2.58066 2.58312 2.91840 2.92034 2.09909 2.09909 2.90947 2.09160 2.09161 2.92069 2.09783 2.09782 2.88988 2.09882 2.09878 2.91775 2.09655 2.09656 2.85143 2.09103 2.09103 2.08942 2.68510 2.68524 2.66057 2.06929 2.07042 2.67656 2.06808 2.07108 2.04518 1.97030 1.91327 1.91326 1.90455 1.90455 1.85427 1.96259 1.91968 1.91967 1.90636 1.90640 1.84539 1.97793 1.90757 1.90760 1.90655 1.90658 1.85348 1.98445 1.92506 1.92520 1.89171 1.89178 1.83956 1.97177 1.90571 1.90573 1.91125 1.91124 1.85443 2.12180 2.08823 2.07316 1.93718 1.93718 1.94610 1.87780 1.88141 1.88141 2.07571 2.15290 2.05458 2.08190 2.06736 2.13393 2.16094 2.00860 2.11365 2.07001 2.11621 2.09697 2.15377 2.01915 2.11027 0.00000 -3.14155 0.00005 -3.14154 3.14150 1.01277 -1.01291 -1.01458 3.13987 1.11419 1.01442 -1.11431 -3.13999 -3.14145 -1.01070 1.01092 1.00973 3.14048 -1.12108 -1.00947 1.12127 -3.14028 -3.14120 -1.01220 1.01280 -1.00492 1.12407 -3.13412 1.00570 3.13470 -1.12349 3.14155 1.01031 -1.01039 1.01024 -1.12101 3.14148 -1.01026 -3.14151 1.12098 0.00074 -3.14119 -2.14662 0.99463 2.14834 -0.99359 -1.04366 1.04373 -3.14156 1.08447 -3.11132 -1.01342 3.11137 -1.08442 1.01348 -0.00095 3.14055 3.14098 -0.00071 3.14157 -0.00001 0.00006 -3.14151 -3.14155 -0.00001 -0.00005 3.14149 -0.00002 3.14157 3.14155 -0.00005 -0.00004 3.14155 3.14156 -0.00003 0.00020 -0.00006 -0.00010 0.00002 -0.00002 -0.00004 -0.00004 0.00005 0.00000 0.00000 -0.00001 -0.00003 -0.00003 -0.00008 0.00003 0.00004 0.00001 -0.00002 -0.00002 -0.00031 -0.00006 -0.00006 -0.00005 0.00008 0.00004 -0.00013 -0.00001 0.00004 0.00005 0.00000 0.00000 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00005 -0.00007 -0.00008 0.00007 0.00007 -0.00004 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00020 0.00012 0.00009 0.00001 0.00001 0.00003 -0.00001 -0.00002 -0.00002 0.00025 -0.00018 -0.00007 0.00001 -0.00004 0.00004 0.00003 -0.00003 0.00000 0.00004 0.00000 -0.00004 -0.00004 -0.00001 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00007 -0.00007 0.00001 0.00008 -0.00006 -0.00001 0.00006 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00061 0.00004 0.00002 0.00010 0.00005 -0.00005 -0.00005 -0.00017 -0.00007 -0.00007 0.00002 -0.00005 -0.00005 -0.00038 0.00002 0.00002 0.00008 -0.00005 -0.00005 -0.00076 -0.00011 -0.00011 -0.00009 -0.00003 -0.00010 -0.00015 -0.00004 -0.00001 -0.00014 -0.00006 0.00002 -0.00014 0.00000 -0.00001 -0.00001 0.00002 0.00002 -0.00002 -0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00006 -0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00009 0.00012 0.00012 -0.00012 -0.00012 -0.00011 -0.00003 0.00003 0.00003 -0.00004 -0.00004 0.00005 -0.00049 -0.00029 0.00079 -0.00007 -0.00007 0.00001 -0.00001 0.00007 0.00007 0.00015 -0.00019 0.00005 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0.00003 -0.00011 -0.00005 0.00108 -0.00121 0.00012 0.00125 -0.00104 -0.00021 0.00091 -0.00138 0.00001 -0.00002 0.00004 -0.00005 -0.00008 -0.00002 0.00007 0.00004 0.00010 -0.00105 0.00075 -0.00129 0.00051 -0.00084 0.00097 -0.00003 0.00002 0.00000 0.00006 0.00010 0.00008 -0.00010 -0.00005 -0.00008 0.00128 0.00131 -0.00049 -0.00046 -0.00003 -0.00002 -0.00005 -0.00004 0.00002 0.00001 0.00004 0.00003 0.00003 0.00002 0.00002 0.00001 0.00000 0.00000 0.00001 0.00001 2.39178 2.58057 2.58297 2.91848 2.92022 2.09898 2.09897 2.90951 2.09159 2.09160 2.92063 2.09774 2.09773 2.88941 2.09895 2.09894 2.91781 2.09648 2.09649 2.85002 2.09083 2.09083 2.08924 2.68531 2.68531 2.66022 2.06925 2.07054 2.67666 2.06807 2.07107 2.04516 1.97017 1.91330 1.91329 1.90460 1.90460 1.85425 1.96263 1.91968 1.91966 1.90658 1.90661 1.84492 1.97786 1.90762 1.90764 1.90662 1.90665 1.85332 1.98499 1.92442 1.92451 1.89265 1.89278 1.83833 1.97169 1.90581 1.90583 1.91126 1.91125 1.85429 2.12077 2.08856 2.07386 1.93721 1.93721 1.94621 1.87780 1.88131 1.88131 2.07682 2.15198 2.05438 2.08185 2.06699 2.13435 2.16111 2.00845 2.11363 2.07024 2.11632 2.09663 2.15363 2.01910 2.11046 -0.00001 -3.14155 0.00004 -3.14155 3.14151 1.01248 -1.01261 -1.01459 3.13957 1.11448 1.01443 -1.11460 -3.13969 -3.14149 -1.01066 1.01082 1.00971 3.14054 -1.12116 -1.00952 1.12130 -3.14040 -3.14124 -1.01112 1.01159 -1.00480 1.12532 -3.13516 1.00549 3.13561 -1.12486 3.14156 1.01029 -1.01035 1.01019 -1.12109 3.14146 -1.01019 -3.14147 1.12108 -0.00031 -3.14044 -2.14791 0.99515 2.14750 -0.99263 -1.04369 1.04375 -3.14156 1.08453 -3.11122 -1.01334 3.11127 -1.08447 1.01340 0.00033 -3.14133 3.14049 -0.00117 3.14154 -0.00002 0.00001 -3.14155 -3.14154 0.00000 -0.00001 3.14152 0.00001 3.14159 3.14157 -0.00004 -0.00004 3.14155 3.14157 -0.00003 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000307 0.000052 0.002511 0.000848 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.263907e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 9 9 9 10 10 11 11 12 13 13 14 8 12 14 4 5 15 16 6 17 18 7 19 20 8 21 22 9 23 24 10 25 26 27 11 12 13 28 29 14 30 31 1.2653 1.3656 1.3669 1.5444 1.5454 1.1108 1.1108 1.5396 1.1068 1.1068 1.5456 1.1101 1.1101 1.5293 1.1106 1.1106 1.544 1.1094 1.1094 1.5089 1.1065 1.1065 1.1057 1.4209 1.421 1.4079 1.095 1.0956 1.4164 1.0944 1.096 -DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 12 4 4 4 5 5 15 3 3 3 6 6 17 3 3 3 7 7 19 4 4 4 8 8 21 5 5 5 9 9 23 1 1 6 7 7 7 25 25 26 8 8 11 10 10 13 2 2 10 11 11 14 2 2 13 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 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 5 15 16 15 16 16 6 17 18 17 18 18 7 19 20 19 20 20 8 21 22 21 22 22 9 23 24 23 24 24 6 10 10 25 26 27 26 27 27 11 12 12 13 28 28 10 29 29 14 30 30 13 31 31 117.1802 112.8901 109.6223 109.6215 109.1229 109.1226 106.2416 112.448 109.9897 109.9891 109.2264 109.2288 105.7331 113.3271 109.2956 109.2972 109.2375 109.2392 106.1966 113.7003 110.2976 110.3061 108.3871 108.3909 105.3992 112.9742 109.1892 109.1906 109.5068 109.5059 106.2512 121.5704 119.6465 118.7831 110.9922 110.9922 111.5032 107.5898 107.7966 107.7967 118.9292 123.352 117.7188 119.2838 118.4509 122.2653 123.8126 115.084 121.1034 118.6027 121.2499 120.1474 123.4019 115.6886 120.9095 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 14 14 12 12 5 5 5 15 15 15 16 16 16 4 4 4 15 15 15 16 16 16 3 3 3 17 17 17 18 18 18 3 3 3 19 19 19 20 20 20 4 4 21 21 22 22 5 5 5 23 23 23 24 24 24 1 1 6 6 8 8 12 12 8 8 11 11 10 10 28 28 11 11 30 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 12 12 14 14 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 10 29 13 31 6 17 18 6 17 18 6 17 18 7 19 20 7 19 20 7 19 20 8 21 22 8 21 22 8 21 22 9 23 24 9 23 24 9 23 24 1 10 1 10 1 10 25 26 27 25 26 27 25 26 27 11 12 11 12 13 28 13 28 2 29 2 29 14 30 14 30 2 31 2 -0.0002 -179.9974 0.0028 -179.9971 179.9947 58.0275 -58.0355 -58.1314 179.9014 63.8384 58.1218 -63.8453 -179.9083 -179.992 -57.9091 57.9217 57.8532 179.9361 -64.2331 -57.8386 64.2443 -179.9249 -179.9772 -57.9948 58.0291 -57.578 64.4045 -179.5717 57.6225 179.605 -64.3712 179.9975 57.8862 -57.8913 57.8822 -64.2291 179.9934 -57.8838 -179.9952 64.2273 0.0425 -179.9771 -122.9923 56.9881 123.091 -56.9285 -59.7973 59.8016 -179.9979 62.1357 -178.2654 -58.0648 178.2685 -62.1326 58.068 -0.0544 -180.0597 179.9648 -0.0405 179.9985 -0.0003 0.0035 -179.9953 -179.9977 -0.0007 -0.0029 179.9941 -0.0012 179.9984 179.9976 -0.0028 -0.0021 179.9977 179.9983 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 174.13449999999995 AuxInfo=1/0/N:9,7,5,3,4,13,11,6,14,12,10,8,2,1/CRV:6.3,7.3,9.3,10.3,11.3,12.3,13.2,14.1/rA:31O1N2CCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s6;s7;s8;s10;s2s10;s11;s2s13;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.779199 0.000000 4.283633 6.700093 0.000000 2.761917 5.852456 1.532698 0.000000 5.157752 8.172840 1.534641 2.530123 0.000000 2.394396 4.329748 2.535455 1.534048 3.897334 0.000000 6.616933 9.164223 2.537310 3.897442 1.535136 5.072743 0.000000 1.213099 3.811583 3.880633 2.520111 5.050230 1.511433 6.378778 0.000000 7.644239 10.592517 3.896995 5.063596 2.533473 6.392779 1.527004 7.583699 0.000000 2.353258 2.426522 5.101664 3.902770 6.406450 2.567811 7.638151 1.496929 8.928256 0.000000 2.777570 2.805451 6.341467 5.010985 7.541019 3.848205 8.858999 2.491292 10.074455 1.405935 0.000000 3.642258 1.356938 5.375527 4.495584 6.831210 2.973606 7.866006 2.561246 9.272364 1.407738 2.413244 0.000000 4.172103 2.424677 7.523015 6.280833 8.803176 4.989812 10.058786 3.777860 11.332244 2.422010 1.395388 2.760257 0.000000 4.968771 1.359875 7.638176 6.597973 9.042833 5.145501 10.155574 4.259923 11.527560 2.763217 2.407183 2.332795 1.404479 0.000000 4.729425 6.606155 1.107124 2.177043 2.174993 2.771439 2.767123 4.178115 4.188586 5.241761 6.534048 5.336570 7.631098 7.623006 0.000000 4.728766 6.606280 1.107123 2.177041 2.174986 2.771494 2.767136 4.177959 4.188718 5.242175 6.535405 5.336230 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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 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 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 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|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13245 0.85921 0.97376 0.84796 1.35143 1.10009 0.95258 0.43383 0.19050 0.33690 1.15976 0.83032 0.89090 0.73656 0.93600 1.17600 0.81210 -0.12686 0.28781 0.28601 1.17428 0.81421 0.72339 0.61403 0.86932 0.88002 0.91434 0.04652 0.13939 0.18918 1.17427 0.81420 0.72158 0.62755 0.84943 0.88864 0.92830 0.04228 0.10812 0.23771 1.17429 0.81422 0.72520 0.60701 0.86395 0.87953 0.91684 0.03987 0.13180 0.20495 1.17422 0.81411 0.72315 0.65406 0.88081 0.90128 0.91496 0.08836 0.15729 0.22750 1.17429 0.81427 0.72465 0.60007 0.86161 0.88217 0.91683 0.04465 0.14319 0.19802 1.17455 0.81368 0.79229 0.32619 0.94597 0.88226 0.66877 0.04866 0.05180 0.16534 1.17423 0.81433 0.72640 0.67327 0.88718 0.90980 0.92214 0.16083 0.20645 0.23467 1.17434 0.81381 0.75692 0.44309 0.91963 0.92529 0.77903 -0.10112 -0.21491 0.24230 1.17440 0.81399 0.75933 0.53549 0.92857 0.96995 0.71117 -0.00887 0.19078 0.20154 1.17439 0.81398 0.76170 0.57316 0.90473 0.94465 0.74158 0.14359 0.18417 0.21288 1.17437 0.81411 0.75732 0.50473 0.94408 0.93057 0.75351 0.06942 -0.00484 0.24170 1.17444 0.81415 0.77180 0.50242 0.92988 0.91262 0.73530 0.14394 0.14942 0.21479 0.51510 0.29559 0.51510 0.29561 0.51141 0.27005 0.51142 0.27008 0.51447 0.29145 0.51447 0.29147 0.50715 0.25294 0.50715 0.25277 0.51503 0.28877 0.51503 0.28878 0.51500 0.27109 0.51500 0.27109 0.51565 0.26564 0.50883 0.20747 0.51770 0.21811 0.51598 0.24370 0.51514 0.23643 -0.1267 0.2472 -0.0090 0.2779 -76.0136 -93.8249 -85.3345 9.1666 0.0038 0.0325 9.0441 -8.7673 -0.2768 9.1666 0.0038 0.0325 -149.9060 -11.3376 0.0879 -7.3607 -39.2591 0.0560 -11.7267 -2.8131 -0.0284 0.0070 -6868.1417 -647.4530 -127.3483 134.7103 3.3312 66.8632 0.7363 3.1963 0.5130 -1349.9731 -1259.1263 -116.9816 0.0933 1.0421 -5.8556 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 174.13449999999995 AuxInfo=1/0/N:9,7,5,3,4,13,11,6,14,12,10,8,2,1/CRV:6.3,7.3,9.3,10.3,11.3,12.3,13.2,14.1/rA:31O1N2CCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s6;s7;s8;s10;s2s10;s11;s2s13;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.859129 0.000000 4.364737 6.780431 0.000000 2.830079 5.925617 1.544353 0.000000 5.271077 8.274787 1.545375 2.574844 0.000000 2.442501 4.394352 2.563457 1.539624 3.946462 0.000000 6.746154 9.280763 2.582349 3.960279 1.545563 5.145805 0.000000 1.265325 3.846981 3.940182 2.569408 5.144072 1.529260 6.487902 0.000000 7.797154 10.733435 3.960732 5.150782 2.575964 6.486943 1.544007 7.720032 0.000000 2.401392 2.458411 5.177475 3.965959 6.510842 2.614874 7.759503 1.508911 9.075117 0.000000 2.825794 2.844481 6.434399 5.092805 7.667641 3.908521 9.000171 2.523881 10.243588 1.420892 0.000000 3.705654 1.365625 5.453068 4.560065 6.929952 3.030347 7.983423 2.579447 9.413035 1.420968 2.432350 0.000000 4.232763 2.450773 7.618126 6.366878 8.930960 5.055810 10.199860 3.815489 11.501907 2.440936 1.407911 2.770652 0.000000 5.034439 1.366930 7.719768 6.671692 9.151146 5.205207 10.277608 4.289890 11.675985 2.780990 2.428508 2.332129 1.416377 0.000000 4.805906 6.678666 1.110788 2.184270 2.178699 2.797108 2.808454 4.228738 4.247433 5.310804 6.619733 5.408031 7.718217 7.696851 0.000000 4.805225 6.678645 1.110788 2.184259 2.178694 2.797019 2.808334 4.228438 4.247327 5.310684 6.619700 5.407916 7.718258 7.696900 1.777045 0.000000 2.746510 6.328211 2.186039 1.106826 2.812508 2.172056 4.256808 2.797874 5.276741 4.231052 5.203205 4.985763 6.522792 6.958003 3.102196 2.547071 0.000000 2.747664 6.328138 2.186034 1.106830 2.812562 2.172090 4.256923 2.798257 5.276884 4.231123 5.203180 4.985794 6.522671 6.957863 2.547031 3.102186 1.764796 0.000000 5.231180 8.572475 2.180444 2.802282 1.110121 4.235568 2.179855 5.266049 2.802703 6.680492 7.747131 7.221534 9.048779 9.367512 3.095010 2.534596 2.583764 3.131996 0.000000 5.231960 8.572562 2.180462 2.802404 1.110118 4.235714 2.179875 5.266412 2.802741 6.680695 7.747285 7.221696 9.048860 9.367563 2.534547 3.095018 3.132075 2.583957 1.775452 0.000000 3.157913 4.215395 2.805280 2.188685 4.248553 1.110645 5.276884 2.154920 6.680821 2.851830 4.191023 2.927269 5.188198 5.152059 3.129646 2.579640 2.545183 3.097739 4.443502 4.783576 0.000000 3.158463 4.214993 2.805673 2.188779 4.248924 1.110627 5.277418 2.154956 6.681328 2.851457 4.190468 2.927013 5.187554 5.151474 2.580175 3.130027 3.097771 2.545112 4.783771 4.443880 1.766953 0.000000 7.035731 9.203168 2.809280 4.248107 2.178730 5.262905 1.109449 6.663436 2.181475 7.845407 9.129804 7.949194 10.271044 10.256744 3.130604 2.577899 4.450420 4.789552 2.534099 3.094057 5.157535 5.453687 0.000000 7.036366 9.203312 2.809341 4.248239 2.178748 5.263081 1.109450 6.663781 2.181464 7.845642 9.129996 7.949403 10.271178 10.256855 2.578095 3.130497 4.789568 4.450669 3.094057 2.534131 5.453246 5.158266 1.775014 0.000000 7.813217 10.999656 4.283722 5.308459 2.843116 6.704653 2.198285 7.842454 1.106527 9.236809 10.344044 9.665586 11.633459 11.883632 4.812445 4.470527 5.200629 5.495399 2.616867 3.165223 6.841576 7.068856 2.547775 3.108174 0.000000 7.813813 10.999777 4.283768 5.308580 2.843148 6.704800 2.198283 7.842763 1.106526 9.237019 10.344228 9.665762 11.633589 11.883733 4.470622 4.812389 5.495399 5.200901 3.165236 2.616946 7.068514 6.842137 3.108179 2.547740 1.785729 0.000000 8.806473 11.473537 4.780198 6.091633 3.539249 7.341724 2.204088 8.648607 1.105672 9.952183 11.169536 10.184062 12.390624 12.481435 4.935292 4.935140 6.267349 6.267518 3.819159 3.819213 7.458421 7.459003 2.528846 2.528853 1.787396 1.787396 0.000000 2.473441 3.939133 6.597426 5.135933 7.672560 4.216607 9.096197 2.696323 10.227659 2.168062 1.095021 3.421931 2.197116 3.440690 6.884881 6.884828 5.104482 5.104504 7.657463 7.657655 4.641151 4.640626 9.302987 9.303205 10.258726 10.258943 11.210503 0.000000 4.086280 2.081809 4.817888 4.201462 6.347605 2.687095 7.253912 2.834896 8.735087 2.197271 3.439950 1.095617 3.865354 3.301679 4.675953 4.675717 4.752458 4.752592 6.728339 6.728555 2.401584 2.401742 7.157072 7.157336 9.048825 9.049033 9.433408 4.346516 0.000000 4.914727 3.427530 8.592015 7.276650 9.851151 6.042051 11.166858 4.707251 12.427055 3.444216 2.185980 3.864232 1.094378 2.181913 8.723614 8.723693 7.362317 7.362157 9.921011 9.921066 6.211569 6.210865 11.264587 11.264699 12.523223 12.523337 13.344598 2.560227 4.958259 0.000000 6.115279 2.090082 8.748535 7.745450 10.201428 6.261387 11.288969 5.385256 12.709045 3.876366 3.431782 3.306224 2.191358 1.095967 8.685837 8.685935 8.039007 8.038814 10.431796 10.431801 6.154509 6.153885 11.236824 11.236892 12.931338 12.931401 13.490150 4.368043 4.165877 2.528991 0.000000 2.4330648 0.1899760 0.1773941 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= 168 168 168 168 168 MxSgAt= 31 MxSgA2= 31. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F 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= 7021 NPrTT= 35325 LenC2= 6014 LenP2D= 19705. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 1.34D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 167 167 167 167 167 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -596.330043030180 -596.437149273484 -0.107106243304 -596.554622249250 -0.117472975766 -595.941738114904 0.612884134346 -596.570217645395 -0.628479530491 -596.634210237979 -0.063992592584 -596.634765611747 -0.000555373767 -596.634848739162 -0.000083127415 -596.634856890792 -0.000008151631 -596.635065977900 -0.000209087108 -596.635065883692 0.000000094208 -596.635066145516 -0.000000261824 -596.635066205624 -0.000000060109 -596.635066219692 -0.000000014068 -596.635066220798 -0.000000001105 -596.635066220842 -0.000000000045 -596.635066220841 0.000000000001 -596.635066220846 -0.000000000005 -596.635066221 18 5.940871817262e+02 -3.001666882575e+03 1.003908173258e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699053. IVT= 111528 IEndB= 111528 NGot= 939524096 MDV= 823504644 LenX= 823504644 LenY= 823473927 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.98293506e-02 9.72408295e-02 -3.52403263e-03 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 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.011854790 -0.074836069 0.000268104 -0.003548037 0.012042131 -0.000004771 -0.000657227 -0.005372977 0.000018057 -0.001898207 -0.000162857 0.000019169 0.000461932 0.005435390 -0.000018616 0.009544028 0.000620429 -0.000021731 0.000919686 -0.000431046 0.000006013 -0.013159069 0.067755776 -0.000238172 0.005644615 0.002488041 -0.000014263 0.003403093 -0.001801366 0.000007839 -0.001650949 -0.011623240 0.000015205 0.000335400 0.005613531 -0.000017763 -0.007274204 -0.003835810 0.000003053 -0.003484532 0.005899473 -0.000007753 0.000268296 0.000421235 -0.002177797 0.000271546 0.000432943 0.002173558 0.000076823 0.001672214 -0.000405567 0.000078278 0.001670617 0.000388841 -0.000139078 0.000142529 0.002001629 -0.000143629 0.000132418 -0.002002364 -0.001244935 0.000095034 -0.000441245 -0.001256800 0.000097951 0.000452575 -0.000822979 -0.000039944 0.001240235 -0.000824027 -0.000046469 -0.001241467 -0.000178991 -0.003695417 0.005653992 -0.000196434 -0.003724521 -0.005633338 0.005896519 0.003841175 -0.000017535 0.001711834 0.001019403 -0.000000193 -0.000704150 -0.001197570 -0.000000920 -0.004063410 -0.002164758 -0.000003065 0.000779817 -0.000448247 -0.000001709 0.074836069 0.011049989 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -596.641503478770 -596.641521806407 -0.000018327637 -596.641441684762 0.000080121645 -596.641548073910 -0.000106389148 -596.641551999631 -0.000003925721 -596.641552060095 -0.000000060464 -596.641552074725 -0.000000014631 -596.641552075450 -0.000000000725 -596.641552075502 -0.000000000052 -596.641552075498 0.000000000004 -596.641552075 10 5.935456921143e+02 -2.982211179153e+03 9.945068480806e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699053. IVT= 111528 IEndB= 111528 NGot= 939524096 MDV= 823504644 LenX= 823504644 LenY= 823473927 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.764007 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2.558298 2.604982 2.689801 2.703712 3.190090 2.814183 3.466259 2.896081 5.149027 57.410112 57.411661 57.416934 57.406006 57.410241 57.405157 57.403410 57.393413 57.383914 57.377746 57.375484 57.383048 80.068679 105.844505 5.935456921143D+02 PT654.700S Mon Dec 4 10:17:43 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.178722 0.011399 -0.364668 -0.392076 -0.357672 -0.535740 -0.359737 0.130502 -0.709291 0.261624 -0.276357 -0.454828 -0.184968 -0.348777 0.189307 0.189288 0.218541 0.218498 0.194079 0.194056 0.239912 0.240079 0.196202 0.196193 0.213909 0.213903 0.218705 0.283702 0.264189 0.240322 0.248424 0.00000 -9.93835 -9.93711 -9.93266 -9.91299 -9.89320 -9.89115 -9.88825 -9.88662 -9.87889 -0.95917 -0.88019 -0.75240 -0.73464 -0.71826 -0.69967 -0.65530 -0.60965 -0.58910 -0.57379 -0.53142 -0.51325 -0.50221 -0.47705 -0.45203 -0.43430 -0.42817 -0.40950 -0.40942 -0.38395 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21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 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 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|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13255 0.85914 0.97681 0.87263 1.34870 1.06633 0.94746 0.44891 0.21256 0.35048 1.15982 0.83027 0.89426 0.74993 0.92998 1.16596 0.81162 -0.11865 0.28488 0.28654 1.17431 0.81422 0.72282 0.62188 0.86172 0.87731 0.91335 0.04648 0.14212 0.18365 1.17428 0.81421 0.72226 0.62881 0.84173 0.88837 0.93207 0.04116 0.10954 0.23092 1.17431 0.81423 0.72475 0.61348 0.85667 0.87774 0.91611 0.03978 0.13395 0.20150 1.17425 0.81412 0.72317 0.65962 0.87252 0.89654 0.91535 0.08609 0.15944 0.21962 1.17431 0.81428 0.72426 0.60794 0.85338 0.87922 0.91641 0.04510 0.14586 0.19542 1.17465 0.81370 0.79079 0.37905 0.93231 0.86303 0.65309 0.04865 0.04017 0.18042 1.17426 0.81436 0.72493 0.68461 0.87813 0.90434 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-0.000004455 -0.000030799 -0.000012432 0.000000367 -0.000382672 0.000552486 0.000039109 0.000019900 -0.000033367 0.000000199 0.000355714 -0.000340269 -0.000007769 -0.000309310 0.000068431 0.000001003 -0.000055381 0.000021736 -0.000003527 0.000206028 -0.000080509 0.000001045 -0.000017229 0.000114323 -0.000000823 0.000002569 -0.000018439 0.000032410 0.000002749 -0.000018955 -0.000032618 0.000017610 -0.000040358 -0.000027342 0.000017081 -0.000040325 0.000027713 -0.000002111 -0.000001416 -0.000034588 -0.000002237 -0.000001661 0.000034273 0.000102185 0.000110790 -0.000032854 0.000110346 0.000114454 0.000027440 0.000004996 -0.000002226 -0.000028159 0.000004587 -0.000002013 0.000028205 0.000007324 0.000032785 -0.000049664 0.000007333 0.000033026 0.000049624 -0.000018642 -0.000061182 0.000000220 0.000032823 0.000021079 -0.000001115 0.000019363 0.000038975 -0.000000469 -0.000015678 0.000025881 0.000000052 0.000014193 0.000027527 0.000000014 174.13449999999995 AuxInfo=1/0/N:9,7,5,3,4,13,11,6,14,12,10,8,2,1/CRV:6.3,7.3,9.3,10.3,11.3,12.3,13.2,14.1/rA:31O1N2CCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s6;s7;s8;s10;s2s10;s11;s2s13;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000222709 EM64L-G09RevD.01 4-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C12H17NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 174.13449999999995 0 1 AuxInfo=1/0/N:9,7,5,3,4,13,11,6,14,12,10,8,2,1/CRV:6.3,7.3,9.3,10.3,11.3,12.3,13.2,14.1/rA:31O1N2CCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s6;s7;s8;s10;s2s10;s11;s2s13;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31038.inp" -scrdir="/scratch/" chk=000222709-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000222709 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000554 0.000118 0.002903 0.001118 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -1.585432e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 797.5170616091 174 404 174 52 52 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 174.13449999999995 AuxInfo=1/0/N:9,7,5,3,4,13,11,6,14,12,10,8,2,1/CRV:6.3,7.3,9.3,10.3,11.3,12.3,13.2,14.1/rA:31O1N2CCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s6;s7;s8;s10;s2s10;s11;s2s13;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.859130 0.000000 4.364737 6.780431 0.000000 2.830078 5.925617 1.544353 0.000000 5.271077 8.274787 1.545375 2.574844 0.000000 2.442502 4.394353 2.563456 1.539623 3.946461 0.000000 6.746154 9.280763 2.582348 3.960279 1.545563 5.145804 0.000000 1.265326 3.846981 3.940181 2.569408 5.144071 1.529260 6.487902 0.000000 7.797153 10.733435 3.960732 5.150782 2.575964 6.486942 1.544006 7.720031 0.000000 2.401392 2.458412 5.177475 3.965959 6.510842 2.614874 7.759502 1.508911 9.075117 0.000000 2.825794 2.844481 6.434399 5.092806 7.667642 3.908522 9.000171 2.523882 10.243588 1.420892 0.000000 3.705654 1.365626 5.453068 4.560064 6.929951 3.030347 7.983423 2.579447 9.413034 1.420968 2.432350 0.000000 4.232764 2.450773 7.618126 6.366878 8.930960 5.055811 10.199860 3.815489 11.501907 2.440936 1.407911 2.770652 0.000000 5.034440 1.366930 7.719769 6.671693 9.151146 5.205207 10.277608 4.289891 11.675986 2.780990 2.428508 2.332130 1.416378 0.000000 4.805906 6.678666 1.110788 2.184270 2.178698 2.797108 2.808453 4.228738 4.247433 5.310804 6.619734 5.408031 7.718218 7.696852 0.000000 4.805225 6.678646 1.110788 2.184259 2.178693 2.797018 2.808333 4.228438 4.247326 5.310685 6.619701 5.407916 7.718259 7.696900 1.777045 0.000000 2.746510 6.328212 2.186039 1.106826 2.812507 2.172057 4.256808 2.797874 5.276741 4.231052 5.203205 4.985763 6.522793 6.958004 3.102196 2.547070 0.000000 2.747664 6.328139 2.186033 1.106830 2.812562 2.172090 4.256922 2.798257 5.276884 4.231122 5.203181 4.985794 6.522671 6.957864 2.547030 3.102185 1.764797 0.000000 5.231180 8.572475 2.180444 2.802281 1.110121 4.235568 2.179855 5.266048 2.802703 6.680492 7.747131 7.221533 9.048779 9.367512 3.095009 2.534595 2.583763 3.131995 0.000000 5.231960 8.572562 2.180462 2.802405 1.110118 4.235714 2.179874 5.266412 2.802741 6.680695 7.747285 7.221696 9.048861 9.367564 2.534547 3.095018 3.132075 2.583957 1.775452 0.000000 3.157913 4.215395 2.805280 2.188685 4.248553 1.110645 5.276884 2.154919 6.680821 2.851830 4.191024 2.927269 5.188198 5.152059 3.129646 2.579641 2.545183 3.097739 4.443501 4.783576 0.000000 3.158463 4.214994 2.805673 2.188779 4.248923 1.110626 5.277418 2.154956 6.681328 2.851457 4.190468 2.927013 5.187554 5.151474 2.580175 3.130028 3.097771 2.545112 4.783770 4.443880 1.766953 0.000000 7.035731 9.203169 2.809280 4.248107 2.178730 5.262905 1.109449 6.663435 2.181475 7.845408 9.129804 7.949194 10.271044 10.256744 3.130604 2.577898 4.450420 4.789552 2.534099 3.094057 5.157535 5.453687 0.000000 7.036365 9.203312 2.809341 4.248239 2.178748 5.263080 1.109449 6.663781 2.181464 7.845641 9.129996 7.949403 10.271178 10.256855 2.578095 3.130496 4.789567 4.450669 3.094058 2.534132 5.453246 5.158265 1.775013 0.000000 7.813216 10.999656 4.283722 5.308459 2.843116 6.704652 2.198285 7.842453 1.106527 9.236809 10.344044 9.665586 11.633459 11.883632 4.812444 4.470526 5.200629 5.495399 2.616867 3.165222 6.841576 7.068856 2.547775 3.108174 0.000000 7.813813 10.999777 4.283768 5.308580 2.843148 6.704799 2.198283 7.842762 1.106525 9.237018 10.344228 9.665761 11.633589 11.883733 4.470621 4.812388 5.495398 5.200901 3.165236 2.616946 7.068514 6.842137 3.108179 2.547740 1.785729 0.000000 8.806473 11.473537 4.780198 6.091633 3.539249 7.341724 2.204088 8.648607 1.105673 9.952183 11.169536 10.184062 12.390624 12.481435 4.935292 4.935139 6.267349 6.267518 3.819159 3.819213 7.458421 7.459004 2.528846 2.528853 1.787396 1.787396 0.000000 2.473442 3.939134 6.597426 5.135933 7.672560 4.216608 9.096197 2.696324 10.227659 2.168062 1.095021 3.421931 2.197116 3.440690 6.884881 6.884829 5.104483 5.104505 7.657463 7.657656 4.641151 4.640625 9.302987 9.303205 10.258726 10.258943 11.210503 0.000000 4.086280 2.081809 4.817888 4.201462 6.347605 2.687095 7.253912 2.834896 8.735087 2.197271 3.439949 1.095617 3.865354 3.301679 4.675954 4.675718 4.752458 4.752593 6.728339 6.728555 2.401584 2.401742 7.157073 7.157336 9.048825 9.049033 9.433408 4.346516 0.000000 4.914728 3.427530 8.592015 7.276650 9.851151 6.042051 11.166858 4.707252 12.427055 3.444216 2.185980 3.864232 1.094378 2.181913 8.723615 8.723694 7.362318 7.362157 9.921011 9.921067 6.211569 6.210865 11.264588 11.264699 12.523223 12.523337 13.344599 2.560227 4.958258 0.000000 6.115279 2.090082 8.748534 7.745449 10.201427 6.261387 11.288968 5.385256 12.709045 3.876366 3.431781 3.306224 2.191358 1.095966 8.685837 8.685935 8.039007 8.038814 10.431795 10.431801 6.154508 6.153885 11.236824 11.236892 12.931338 12.931401 13.490150 4.368043 4.165876 2.528991 0.000000 C12H17NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 174.13449999999995 AuxInfo=1/0/N:9,7,5,3,4,13,11,6,14,12,10,8,2,1/CRV:6.3,7.3,9.3,10.3,11.3,12.3,13.2,14.1/rA:31O1N2CCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s6;s7;s8;s10;s2s10;s11;s2s13;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.4330645 0.1899760 0.1773941 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= 7021 NPrTT= 35325 LenC2= 6014 LenP2D= 19705. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 1.34D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 167 167 167 167 167 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -596.343909648570 -596.443993056236 -0.100083407666 -596.530246966735 -0.086253910499 -595.996676956189 0.533570010546 -596.595063008477 -0.598386052288 -596.637914055317 -0.042851046840 -596.641206906494 -0.003292851177 -596.641329240285 -0.000122333791 -596.641345607266 -0.000016366981 -596.641556168106 -0.000210560840 -596.641553999718 0.000002168387 -596.641556557947 -0.000002558229 -596.641556565560 -0.000000007613 -596.641556598937 -0.000000033377 -596.641556601782 -0.000000002846 -596.641556601865 -0.000000000083 -596.641556601913 -0.000000000048 -596.641556601901 0.000000000013 -596.641556602 18 5.935456797504e+02 -2.982211114301e+03 9.945068163399e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=118699345. IVT= 111820 IEndB= 111820 NGot= 939524096 MDV= 823504352 LenX= 823504352 LenY= 823473635 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523608 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=118596693. 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 6.61D-15 1.04D-09 XBig12= 2.65D+02 9.60D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 6.61D-15 1.04D-09 XBig12= 1.01D+02 1.99D+00. 93 vectors produced by pass 2 Test12= 6.61D-15 1.04D-09 XBig12= 6.72D-01 1.01D-01. 92 vectors produced by pass 3 Test12= 6.61D-15 1.04D-09 XBig12= 2.34D-04 1.56D-03. 50 vectors produced by pass 4 Test12= 6.61D-15 1.04D-09 XBig12= 4.22D-08 2.28D-05. 6 vectors produced by pass 5 Test12= 6.61D-15 1.04D-09 XBig12= 3.55D-12 1.89D-07. 2 vectors produced by pass 6 Test12= 6.61D-15 1.04D-09 XBig12= 7.32D-16 2.25D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 429 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 136.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 195.234 6.379 132.735 -0.013 0.005 82.415 285.417 23.755 289.023 -0.035 0.005 137.772 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1270S Mon Dec 4 10:23:16 2017 -18.76401 -14.01495 -9.99992 -9.95549 -9.95443 -9.93835 -9.93711 -9.93266 -9.91299 -9.89320 -9.89115 -9.88825 -9.88662 -9.87889 -0.95917 -0.88019 -0.75240 -0.73464 -0.71826 -0.69967 -0.65530 -0.60965 -0.58910 -0.57379 -0.53142 -0.51325 -0.50221 -0.47705 -0.45203 -0.43430 -0.42817 -0.40950 -0.40942 -0.38395 -0.37929 -0.37241 -0.36261 -0.36067 -0.35285 -0.33833 -0.33330 -0.33285 -0.31041 -0.30246 -0.28523 -0.28255 -0.27417 -0.27319 -0.27154 -0.25579 -0.22178 -0.20751 -0.10935 -0.07395 -0.02542 0.07613 0.08092 0.08196 0.09292 0.09743 0.10625 0.11914 0.12840 0.13172 0.13519 0.14021 0.14675 0.14985 0.16800 0.16921 0.17226 0.17982 0.18065 0.19052 0.19304 0.20078 0.21266 0.21447 0.22288 0.22555 0.23139 0.24302 0.25002 0.25183 0.26247 0.26467 0.27660 0.27871 0.28610 0.30201 0.31125 0.31307 0.31650 0.32341 0.32924 0.34154 0.34743 0.35389 0.35687 0.35888 0.37117 0.37809 0.39250 0.39914 0.40705 0.42568 0.43666 0.44926 0.45156 0.46007 0.46980 0.48096 0.49761 0.50177 0.52341 0.54019 0.55532 0.56243 0.57755 0.59804 0.61924 0.62163 0.64873 0.66609 0.69546 0.78125 0.78990 0.80442 0.84628 0.84922 0.85575 0.89568 0.90840 0.92651 0.93978 0.95089 0.97255 0.99286 0.99806 1.00119 1.02068 1.06735 1.07278 1.08539 1.08872 1.13074 1.14106 1.14416 1.15163 1.16273 1.18468 1.18724 1.21935 1.27046 1.30793 1.35836 1.40015 1.46464 1.52990 1.65837 22.32328 22.46170 22.51474 22.55220 22.57302 22.59466 22.61726 22.64413 22.66117 22.68243 22.68930 22.71698 31.50973 41.53383 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.215566 0.005381 -0.357876 -0.383352 -0.352531 -0.520718 -0.356184 0.124136 -0.695536 0.273088 -0.268047 -0.452985 -0.181178 -0.340161 0.185022 0.185000 0.217233 0.217190 0.190268 0.190274 0.238338 0.238363 0.194151 0.194153 0.210484 0.210484 0.215660 0.285886 0.262975 0.237547 0.248501 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 N C C C C C C C C C C C C -0.215566 0.005381 0.012146 0.051071 0.028011 -0.044017 0.032119 0.124136 -0.058909 0.273088 0.017838 -0.190010 0.056370 -0.091659 0.00000 -8.31224933e-02 -1.74413338e-01 8.64429159e-04 1.95233808e+02 6.37854142e+00 1.32734811e+02 -1.30188944e-02 5.48702825e-03 8.24151861e+01 -0.0004 0.0004 0.0007 3.3472 6.9790 8.7501 27.2847 39.5999 49.8992 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.2579 39.5196 49.8750 55.1168 92.2766 115.1053 133.3447 140.6672 160.0223 199.8020 231.3114 243.7336 330.0123 365.4128 400.1555 409.6921 435.4861 489.4023 570.5732 606.6779 672.6841 716.2832 720.1460 734.8506 783.3800 790.2011 825.9023 880.7731 889.8346 927.0415 963.0427 969.7605 980.2907 1003.7226 1011.5236 1012.1861 1027.4748 1056.5110 1072.6348 1084.7406 1096.9665 1101.6787 1121.5760 1189.8728 1191.3865 1213.5366 1240.6401 1246.2906 1280.8905 1290.0650 1291.8324 1295.7110 1310.5974 1328.9382 1338.1869 1357.3068 1361.7269 1389.3874 1405.2579 1430.3722 1460.5278 1461.6891 1464.2380 1471.6300 1476.8297 1480.4801 1488.0367 1544.8367 1575.5529 1601.1043 2947.9754 2955.9585 2956.3624 2966.6140 2971.0524 2986.1741 2994.6182 3000.0880 3003.6493 3029.2872 3057.6962 3067.7778 3070.1705 3134.4353 3139.5856 3152.2028 3171.4950 3.5222 1.8577 4.4001 4.0679 2.1712 1.9907 4.0282 2.4907 2.7953 4.9841 1.1124 3.9342 4.3995 2.7400 4.5333 3.8939 3.6729 4.0637 2.3800 7.8580 6.7287 1.9425 1.0933 1.1345 6.1393 1.3035 1.4838 1.3560 1.9189 1.3968 1.4247 5.3564 1.2785 3.5345 1.3652 3.9290 3.3191 2.6428 2.4705 2.0713 1.4211 1.6043 2.6051 1.4557 1.6549 1.5534 1.3249 1.6159 1.0915 1.1118 1.5543 1.0894 9.6846 1.4116 1.4473 1.6315 1.6897 1.2176 1.9891 1.1299 1.8830 1.1022 1.0811 1.0742 1.0424 1.0793 1.0854 5.5970 5.9513 8.5610 1.0591 1.0593 1.0595 1.0591 1.0364 1.0979 1.0602 1.0973 1.1013 1.1043 1.1033 1.1007 1.0993 1.0877 1.0917 1.0914 1.1002 0.0015 0.0017 0.0064 0.0073 0.0109 0.0155 0.0422 0.0290 0.0422 0.1172 0.0351 0.1377 0.2823 0.2156 0.4277 0.3851 0.4104 0.5735 0.4565 1.7040 1.7939 0.5872 0.3341 0.3610 2.2198 0.4796 0.5963 0.6198 0.8952 0.7073 0.7785 2.9679 0.7239 2.0980 0.8230 2.3717 2.0645 1.7380 1.6747 1.4360 1.0075 1.1472 1.9308 1.2143 1.3839 1.3478 1.2015 1.4788 1.0551 1.0902 1.5283 1.0776 9.8010 1.4689 1.5270 1.7709 1.8461 1.3849 2.3143 1.3621 2.3666 1.3875 1.3657 1.3707 1.3396 1.3937 1.4160 7.8699 8.7041 12.9304 5.4230 5.4536 5.4561 5.4916 5.3899 5.7682 5.6016 5.8189 5.8541 5.9705 6.0776 6.1035 6.1053 6.2964 6.3404 6.3894 6.5198 0.4179 0.9576 0.0960 4.0001 2.6636 0.5319 0.9916 0.4908 0.0696 2.3410 0.0034 6.9194 5.2511 0.8834 2.0001 0.9968 3.0486 2.5931 0.4050 2.4805 5.9853 23.5207 28.9805 0.4478 2.9142 22.4714 18.0772 0.4795 2.5023 1.1722 1.0273 51.4176 0.5307 8.0795 0.5213 1.6867 6.5386 0.6440 0.0863 0.5600 0.3666 12.1517 14.0827 3.9103 0.0091 30.5728 0.0929 91.0290 0.1930 0.0000 64.9713 0.3881 2.9786 7.0906 27.4710 12.9952 15.0495 10.4691 34.1210 19.4221 1.4254 1.0590 0.5103 2.5767 12.4843 3.9370 20.9593 9.3432 80.3960 66.8025 6.9071 6.7748 30.1799 88.8574 36.4758 3.1125 29.3224 6.9080 0.0279 40.3203 54.1644 104.2032 53.5625 15.8965 13.2623 4.7739 22.4389 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.13 0.00 0.00 0.00 0.00 0.00 0.12 0.00 0.00 0.10 0.00 0.00 -0.04 0.00 0.00 0.17 0.00 0.00 -0.03 0.00 0.00 0.12 0.00 0.00 -0.23 0.00 0.00 0.03 0.00 0.00 -0.11 0.00 0.00 0.08 0.00 0.00 -0.20 0.00 0.00 -0.14 0.06 0.08 0.19 -0.06 -0.08 0.19 -0.02 -0.05 0.06 0.02 0.05 0.06 -0.06 -0.08 -0.10 0.06 0.08 -0.10 -0.01 -0.07 0.22 0.01 0.07 0.22 -0.08 -0.10 0.05 0.08 0.10 0.05 -0.08 -0.10 -0.32 0.08 0.10 -0.32 0.00 0.00 -0.22 0.00 0.00 -0.15 0.00 0.00 0.20 0.00 0.00 -0.32 0.00 0.00 -0.21 0.00 0.00 0.00 0.00 0.00 -0.10 0.00 0.00 0.07 0.00 0.00 -0.07 0.00 0.00 -0.07 0.00 0.00 0.00 0.00 0.00 0.14 0.00 0.00 -0.01 0.00 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 0.09 0.00 0.00 -0.10 0.00 0.00 0.10 0.00 0.00 0.00 0.01 0.15 0.19 -0.01 -0.15 0.19 0.01 -0.11 -0.15 -0.01 0.11 -0.15 0.00 -0.19 -0.21 0.00 0.19 -0.21 -0.02 -0.04 0.03 0.02 0.04 0.03 -0.02 -0.21 0.30 0.02 0.21 0.30 -0.02 -0.22 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