Gaussian 09 GINC-KIMIK2022 CBGUSER 000230760 EM64L-G09RevD.01 4-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 226.16599999999988 0 1 AuxInfo=1/0/N:6,7,8,9,11,12,13,14,16,17,4,5,10,15,18,3,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:31OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s4;s5s6;s4;s4;;s5;s5;s8s10;s9s10;s3;s11s15;s12s15;s1s2s10;s6;s7;s8;s9;s11;s12;s13;s14;s16;s17;s3;s3;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12567.inp" -scrdir="/scratch/" chk=000230760.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 000230760 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 3 3 3 4 4 4 5 5 5 6 6 7 8 8 9 9 10 10 10 11 11 12 12 13 14 15 15 16 17 18 31 18 15 29 30 6 8 9 7 11 12 7 19 20 13 21 14 22 13 14 18 16 23 17 24 25 26 16 17 27 28 1.3827 0.9943 1.2113 1.4113 1.0087 1.0087 1.4695 1.4068 1.4089 1.4662 1.4066 1.4087 1.3426 1.0929 1.0955 1.3941 1.0893 1.3921 1.0894 1.4036 1.4066 1.4731 1.3915 1.091 1.3902 1.0909 1.0939 1.094 1.4124 1.4137 1.0865 1.0865 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 15 15 29 6 6 8 7 7 11 4 4 7 5 5 6 4 4 13 4 4 14 13 13 14 5 5 16 5 5 17 8 8 10 9 9 10 3 3 16 11 11 15 12 12 15 1 1 2 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 31 29 30 30 8 9 9 11 12 12 7 19 19 6 20 20 13 21 21 14 22 22 14 18 18 16 23 23 17 24 24 10 25 25 10 26 26 16 17 17 15 27 27 15 28 28 2 10 10 111.9648 117.0049 117.014 112.7156 121.1662 119.2958 119.5351 121.7435 119.3669 118.887 123.469 114.9059 121.6146 124.2849 114.9208 120.7856 120.2914 119.869 119.8365 120.2633 119.8451 119.8897 120.097 121.5714 118.3316 120.9994 119.6726 119.3262 121.0059 119.6566 119.3355 119.9047 120.5765 119.5188 119.9067 120.6457 119.4476 120.0328 119.9641 119.8858 119.6214 120.0195 120.3522 119.5945 120.0854 120.3132 118.6589 111.7483 129.5928 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 31 31 29 29 30 30 8 8 9 9 6 6 9 9 6 6 8 8 11 11 12 12 7 7 12 12 7 7 11 11 4 4 19 19 4 4 21 21 4 4 22 22 14 14 18 18 13 13 18 18 13 13 14 14 5 5 23 23 5 5 24 24 3 3 17 17 3 3 16 16 1 1 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 15 15 15 15 18 18 15 15 15 15 6 6 6 6 8 8 8 8 9 9 9 9 7 7 7 7 11 11 11 11 12 12 12 12 7 7 7 7 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 18 18 18 18 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 2 10 16 17 16 17 7 19 7 19 13 21 13 21 14 22 14 22 6 20 6 20 16 23 16 23 17 24 17 24 5 20 5 20 10 25 10 25 10 26 10 26 8 25 8 25 9 26 9 26 1 2 1 2 15 27 15 27 15 28 15 28 11 27 11 27 12 28 12 28 0.041 -179.9783 22.7823 -161.159 161.0547 -22.8866 -41.6342 139.5347 138.9891 -39.8421 -179.6913 -0.3297 -0.3161 179.0456 179.9058 -0.5951 0.5187 -179.9822 -30.8082 150.2623 149.7838 -29.1456 -179.9355 -0.4305 -0.5248 178.9802 -179.71 -0.2371 0.865 -179.6621 -179.8377 -0.9678 -1.0825 177.7873 -0.0414 179.9034 -179.4033 0.5415 -0.3615 179.665 -179.8604 0.1661 0.2013 -179.7442 -179.8923 0.1623 0.0006 179.9744 -179.9089 0.0649 0.1112 -179.9109 -179.9808 -0.0028 0.2006 179.2464 -179.3061 -0.2603 -0.8709 -179.9203 179.6545 0.6052 175.8636 -3.179 -0.1982 -179.2408 -175.534 3.5131 0.5305 179.5776 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 161 186 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= 9045 NPrTT= 46777 LenC2= 7417 LenP2D= 24291. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 6.80D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 161 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00324 0.00658 0.01122 0.01201 0.01538 0.01731 0.01759 0.01790 0.01814 0.01850 0.01920 0.01966 0.02034 0.02038 0.02051 0.02054 0.02065 0.02085 0.02089 0.02095 0.02103 0.02122 0.02125 0.02127 0.02258 0.02357 0.02733 0.05939 0.15691 0.15989 0.15993 0.16000 0.16000 0.16000 0.16000 0.16000 0.16005 0.16024 0.16032 0.16180 0.16256 0.21911 0.22001 0.22100 0.22532 0.22901 0.23079 0.23489 0.24080 0.24872 0.25002 0.25100 0.25238 0.25760 0.26741 0.34214 0.34338 0.34365 0.34466 0.34612 0.34734 0.34804 0.34932 0.35030 0.35224 0.35436 0.35906 0.36328 0.40637 0.41149 0.41229 0.41550 0.43627 0.44042 0.44580 0.44597 0.45267 0.45578 0.45626 0.46187 0.46797 0.47137 0.47956 0.49134 0.49739 0.57249 0.94924 RFO step: Lambda=-3.37545689D-08. 1 2 0.00028422 0.00000012 0.00000034 0.00000032 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 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 2.66542 1.87923 2.37722 2.63103 1.91993 1.91993 2.76936 2.70366 2.70197 2.76455 2.70007 2.69687 2.59934 2.07717 2.07856 2.65037 2.06938 2.65142 2.07271 2.68871 2.68462 2.79486 2.64753 2.07031 2.65194 2.07382 2.06687 2.06927 2.70130 2.69483 2.07328 2.07265 1.88683 2.11003 2.11016 2.06300 2.15917 2.07265 2.05136 2.16083 2.08152 2.04083 2.20838 2.00366 2.07114 2.22147 1.99886 2.06285 2.11548 2.09267 2.07503 2.12083 2.07512 2.08724 2.08006 2.13425 2.06888 2.12338 2.09136 2.06844 2.13144 2.07479 2.07696 2.10158 2.10605 2.07556 2.09707 2.11610 2.07002 2.10587 2.11232 2.06500 2.10673 2.09264 2.08381 2.09899 2.09544 2.08876 2.11060 1.96859 2.20400 0.00009 -3.14150 -0.00133 3.14043 -3.14070 0.00106 0.00600 -3.13571 -3.13625 0.00522 3.14106 0.00018 0.00012 -3.14077 -3.14140 0.00059 -0.00042 3.14157 0.00130 -3.14092 -3.13991 0.00104 -3.14132 0.00027 -0.00009 3.14150 3.14126 -0.00048 0.00001 3.14147 -3.14130 0.00095 0.00042 -3.14052 0.00024 -3.14105 3.14113 -0.00016 0.00037 -3.14121 3.14156 -0.00002 -0.00030 3.14100 3.14119 -0.00070 0.00000 3.14158 -3.14149 0.00009 0.00127 -3.14032 -3.14043 0.00116 0.00007 3.14158 -3.14152 -0.00002 0.00009 3.14149 -3.14136 0.00004 -3.14139 0.00029 0.00003 -3.14147 3.14131 -0.00009 -0.00012 -3.14152 -0.00003 -0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00005 0.00000 0.00001 -0.00003 0.00000 0.00001 -0.00002 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0.00029 0.00006 0.00014 0.00008 0.00016 -0.00008 0.00001 -0.00010 -0.00001 0.00007 0.00007 0.00039 0.00039 0.00000 0.00013 -0.00018 -0.00005 0.00008 0.00013 -0.00012 -0.00007 -0.00005 -0.00018 0.00016 0.00003 0.00001 -0.00004 -0.00019 -0.00023 -0.00009 -0.00001 0.00012 0.00019 -0.00005 0.00010 -0.00012 0.00003 0.00007 0.00014 -0.00001 0.00006 -0.00005 -0.00020 0.00002 -0.00012 0.00004 -0.00003 -0.00003 -0.00011 -0.00001 0.00000 0.00004 -0.00008 -0.00002 -0.00002 -0.00007 0.00002 0.00002 -0.00001 0.00003 0.00002 0.00004 -0.00002 0.00000 -0.00003 0.00001 -0.00004 0.00001 0.00005 0.00001 -0.00008 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00000 0.00002 -0.00001 0.00000 0.00002 -0.00002 0.00003 0.00000 -0.00003 -0.00002 0.00002 -0.00001 0.00001 0.00002 -0.00003 0.00000 -0.00001 0.00001 0.00001 -0.00003 0.00002 -0.00004 -0.00002 0.00006 0.00002 -0.00003 0.00001 0.00002 -0.00004 0.00002 0.00003 0.00001 -0.00003 0.00002 -0.00002 0.00000 -0.00004 0.00001 0.00003 -0.00002 0.00004 -0.00002 -0.00003 0.00001 0.00002 -0.00002 0.00006 -0.00004 0.00003 0.00001 0.00063 0.00069 -0.00046 -0.00041 -0.00036 -0.00034 -0.00031 -0.00030 -0.00007 -0.00007 -0.00011 -0.00011 0.00010 -0.00008 0.00014 -0.00005 -0.00017 -0.00034 -0.00031 -0.00049 -0.00002 -0.00014 0.00012 0.00000 -0.00002 0.00007 -0.00015 -0.00006 -0.00013 0.00005 -0.00014 0.00004 0.00000 -0.00003 0.00000 -0.00003 -0.00006 -0.00013 0.00013 0.00006 0.00008 0.00011 -0.00004 -0.00001 -0.00005 0.00002 0.00006 0.00013 0.00005 0.00002 -0.00007 -0.00009 0.00003 -0.00014 0.00014 -0.00003 0.00005 0.00008 -0.00005 -0.00002 -0.00008 0.00009 -0.00013 0.00003 0.00004 0.00001 0.00010 0.00007 -0.00007 -0.00003 0.00001 0.00003 0.00000 0.00000 -0.00014 0.00001 0.00004 -0.00009 0.00002 0.00003 -0.00002 0.00001 0.00001 -0.00006 0.00000 -0.00006 -0.00001 0.00005 -0.00001 -0.00020 -0.00005 0.00000 -0.00004 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00002 -0.00003 -0.00003 0.00004 0.00005 -0.00008 0.00003 0.00000 -0.00004 0.00007 -0.00001 -0.00006 -0.00003 0.00002 0.00001 0.00002 -0.00002 -0.00001 -0.00002 -0.00002 0.00003 0.00004 -0.00005 0.00001 -0.00007 -0.00007 0.00014 0.00002 -0.00004 0.00001 0.00006 -0.00005 0.00000 0.00007 0.00000 -0.00007 0.00001 0.00001 -0.00002 -0.00004 0.00003 0.00001 0.00000 0.00004 -0.00004 -0.00003 0.00002 0.00001 -0.00013 0.00008 0.00005 -0.00006 -0.00001 0.00125 0.00123 -0.00092 -0.00095 0.00027 -0.00003 0.00031 0.00001 0.00001 0.00019 -0.00002 0.00016 -0.00002 -0.00001 0.00002 0.00002 0.00015 -0.00003 -0.00002 -0.00019 0.00004 0.00000 0.00020 0.00016 -0.00010 0.00008 -0.00025 -0.00007 -0.00006 0.00012 0.00025 0.00043 0.00000 0.00010 -0.00018 -0.00008 0.00002 0.00000 0.00001 -0.00001 0.00003 -0.00007 0.00012 0.00002 -0.00004 -0.00002 -0.00012 -0.00011 -0.00004 0.00001 0.00005 0.00010 -0.00003 -0.00004 0.00002 0.00000 0.00012 0.00022 -0.00006 0.00005 -0.00013 -0.00011 -0.00011 -0.00009 0.00008 -0.00002 0.00006 -0.00004 2.66536 1.87920 2.37722 2.63106 1.91992 1.91993 2.76922 2.70367 2.70201 2.76446 2.70009 2.69690 2.59932 2.07718 2.07857 2.65031 2.06938 2.65136 2.07270 2.68876 2.68462 2.79467 2.64748 2.07030 2.65190 2.07382 2.06687 2.06928 2.70131 2.69480 2.07326 2.07262 1.88680 2.11006 2.11021 2.06292 2.15921 2.07266 2.05132 2.16090 2.08151 2.04077 2.20835 2.00369 2.07115 2.22150 1.99884 2.06285 2.11547 2.09266 2.07506 2.12087 2.07507 2.08725 2.07999 2.13418 2.06902 2.12341 2.09132 2.06846 2.13149 2.07473 2.07696 2.10164 2.10605 2.07549 2.09708 2.11610 2.07000 2.10583 2.11235 2.06501 2.10673 2.09268 2.08377 2.09895 2.09545 2.08878 2.11047 1.96867 2.20405 0.00003 -3.14151 -0.00008 -3.14152 3.14156 0.00011 0.00627 -3.13574 -3.13594 0.00523 3.14107 0.00037 0.00009 -3.14061 -3.14142 0.00058 -0.00040 3.14159 0.00145 -3.14095 -3.13993 0.00085 -3.14128 0.00027 0.00011 -3.14153 3.14116 -0.00040 -0.00024 3.14139 -3.14136 0.00107 0.00067 -3.14009 0.00024 -3.14095 3.14095 -0.00024 0.00038 -3.14121 3.14157 -0.00003 -0.00027 3.14093 3.14131 -0.00068 -0.00004 3.14156 3.14157 -0.00002 0.00123 -3.14031 -3.14039 0.00126 0.00005 3.14153 -3.14151 -0.00002 0.00021 -3.14147 -3.14142 0.00009 -3.14152 0.00017 -0.00007 -3.14156 3.14140 -0.00011 -0.00005 -3.14156 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000062 0.000011 0.001359 0.000284 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.841814e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 3 3 3 4 4 4 5 5 5 6 6 7 8 8 9 9 10 10 10 11 11 12 12 13 14 15 15 16 17 18 31 18 15 29 30 6 8 9 7 11 12 7 19 20 13 21 14 22 13 14 18 16 23 17 24 25 26 16 17 27 28 1.4105 0.9944 1.258 1.3923 1.016 1.016 1.4655 1.4307 1.4298 1.4629 1.4288 1.4271 1.3755 1.0992 1.0999 1.4025 1.0951 1.4031 1.0968 1.4228 1.4206 1.479 1.401 1.0956 1.4033 1.0974 1.0937 1.095 1.4295 1.426 1.0971 1.0968 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 18 15 15 29 6 6 8 7 7 11 4 4 7 5 5 6 4 4 13 4 4 14 13 13 14 5 5 16 5 5 17 8 8 10 9 9 10 3 3 16 11 11 15 12 12 15 1 1 2 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 31 29 30 30 8 9 9 11 12 12 7 19 19 6 20 20 13 21 21 14 22 22 14 18 18 16 23 23 17 24 24 10 25 25 10 26 26 16 17 17 15 27 27 15 28 28 2 10 10 108.1075 120.8956 120.903 118.2013 123.7115 118.7543 117.5343 123.8065 119.2624 116.9312 126.5309 114.8015 118.6676 127.2811 114.526 118.1929 121.2082 119.9014 118.8903 121.5145 118.8957 119.5898 119.1785 122.2836 118.5379 121.6609 119.826 118.5131 122.1225 118.8764 119.0011 120.4115 120.6677 118.9208 120.153 121.2433 118.6037 120.6576 121.0268 118.3156 120.7069 119.8996 119.3935 120.263 120.0597 119.6773 120.9284 112.7917 126.2798 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 31 31 29 29 30 30 8 8 9 9 6 6 9 9 6 6 8 8 11 11 12 12 7 7 12 12 7 7 11 11 4 4 19 19 4 4 21 21 4 4 22 22 14 14 18 18 13 13 18 18 13 13 14 14 5 5 23 23 5 5 24 24 3 3 17 17 3 3 16 1 1 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 15 15 15 18 18 15 15 15 15 6 6 6 6 8 8 8 8 9 9 9 9 7 7 7 7 11 11 11 11 12 12 12 12 7 7 7 7 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 18 18 18 18 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 2 10 16 17 16 17 7 19 7 19 13 21 13 21 14 22 14 22 6 20 6 20 16 23 16 23 17 24 17 24 5 20 5 20 10 25 10 25 10 26 10 26 8 25 8 25 9 26 9 26 1 2 1 2 15 27 15 27 15 28 15 28 11 27 11 27 12 28 12 0.005 -179.9948 -0.0763 -180.0665 180.0509 0.0607 0.3437 -179.6631 -179.6939 0.2994 179.9695 0.0102 0.0066 -179.9527 -179.9888 0.034 -0.024 179.9988 0.0747 -179.9616 -179.9039 0.0598 -179.9844 0.0156 -0.0054 -180.0054 179.9807 -0.0273 0.0007 179.9927 -179.9832 0.0543 0.0238 -179.9387 0.0137 -179.9691 179.9734 -0.0094 0.0209 -179.9781 179.998 -0.001 -0.0171 179.966 179.9767 -0.0402 -0.0001 179.999 180.0059 0.005 0.0727 -179.9271 -179.9335 0.0667 0.0041 179.9992 -179.9959 -0.0009 0.0053 -180.0056 -179.9867 0.0024 -179.9885 0.0164 0.002 -179.9931 179.9839 -0.0053 -0.0066 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 226.16599999999988 AuxInfo=1/0/N:6,7,8,9,11,12,13,14,16,17,4,5,10,15,18,3,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:31OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s4;s5s6;s4;s4;;s5;s5;s8s10;s9s10;s3;s11s15;s12s15;s1s2s10;s6;s7;s8;s9;s11;s12;s13;s14;s16;s17;s3;s3;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.232886 0.000000 12.769843 13.097375 0.000000 4.978215 5.119117 8.006185 0.000000 8.559695 8.926346 4.223728 3.848952 0.000000 6.416894 6.562964 6.561556 1.469454 2.484026 0.000000 7.100743 7.503330 5.689424 2.477524 1.466219 1.342650 0.000000 4.115823 4.846633 8.668847 1.406788 4.483148 2.505594 3.052813 0.000000 4.787009 4.317823 8.914526 1.408855 4.896692 2.483987 3.639607 2.432687 0.000000 2.364646 2.431418 10.785744 2.803416 6.586045 4.272738 5.145797 2.421688 2.422585 0.000000 9.305589 9.572811 3.712286 4.474940 1.406634 3.026395 2.509697 5.221769 5.415349 7.264002 0.000000 9.397853 9.834282 3.711103 4.919814 1.408669 3.684995 2.481916 5.434186 5.940375 7.523904 2.424337 0.000000 2.721779 3.662532 10.056615 2.429160 5.857825 3.781036 4.409917 1.394052 2.804543 1.403611 6.600019 6.757007 0.000000 3.660752 2.928543 10.267109 2.428889 6.178060 3.765019 4.832780 2.804008 1.392059 1.406605 6.752756 7.167927 2.434908 0.000000 11.367069 11.694102 1.411321 6.604956 2.814155 5.168749 4.280161 7.272158 7.536012 9.378707 2.423632 2.423318 8.656982 8.877726 0.000000 10.690459 10.948322 2.445821 5.855454 2.435380 4.396853 3.785655 6.595969 6.749344 8.650288 1.391504 2.804121 7.979923 8.105587 1.412403 0.000000 10.770782 11.177563 2.446130 6.203475 2.436081 4.876036 3.766292 6.766443 7.178484 8.870020 2.804655 1.390180 8.110801 8.455137 1.413738 2.446101 0.000000 1.382743 1.211298 12.253048 4.276143 8.046110 5.745227 6.597433 3.782225 3.755728 1.473117 8.734878 8.945338 2.511038 2.472920 10.844778 10.122096 10.304289 0.000000 7.064072 6.969366 6.400229 2.169405 2.755890 1.092887 2.129672 3.363149 2.735236 4.827035 2.809819 4.059813 4.535595 4.090183 5.073153 4.105960 5.049788 6.269120 0.000000 6.742683 7.378504 6.210743 2.728686 2.168761 2.123316 1.095494 2.860872 3.962617 5.020075 3.405786 2.687177 4.126211 4.952185 4.833520 4.569904 4.057792 6.399128 3.103902 0.000000 4.750814 5.790917 8.223193 2.166084 4.161808 2.727747 2.848442 1.089286 3.420490 3.408793 4.935307 5.030873 2.154284 3.893249 6.858920 6.252446 6.329491 4.662357 3.663094 2.470269 0.000000 5.761359 4.993598 8.674409 2.167745 4.916839 2.691174 3.880431 3.420109 1.089355 3.410510 5.292683 5.955128 3.893894 2.153117 7.344396 6.536215 7.084511 4.624983 2.574587 4.405103 4.321106 0.000000 8.909510 9.107990 4.589735 4.135334 2.165257 2.780482 2.734533 4.929067 4.996688 6.851241 1.091005 3.414703 6.256652 6.309187 3.410727 2.147950 3.895627 8.302253 2.305643 3.733959 4.739487 4.866445 0.000000 9.079904 9.588387 4.588859 4.951922 2.166837 3.947545 2.687800 5.322416 5.961100 7.331784 3.414227 1.090909 6.548146 7.074265 3.410717 3.895029 2.146783 8.690263 4.536392 2.479430 4.917472 6.073153 4.318055 0.000000 2.357573 3.941677 10.681585 3.424396 6.538438 4.668971 5.122082 2.165959 3.898353 2.163259 7.315794 7.357909 1.093880 3.422788 9.300412 8.671301 8.707258 2.730727 5.477724 4.681503 2.492464 4.987707 7.004309 7.083624 0.000000 4.021452 2.634255 11.032804 3.425105 7.043199 4.647489 5.760227 3.897926 2.164995 2.165278 7.561057 8.018815 3.421925 1.094000 9.664111 8.877756 9.271117 2.665836 4.817902 5.934765 4.987165 2.492566 7.089933 7.930559 4.318778 0.000000 11.335952 11.535234 2.683525 6.512312 3.417599 5.078042 4.659363 7.286881 7.333701 9.278518 2.151593 3.890477 8.650547 8.688792 2.173954 1.086452 3.433106 10.740089 4.609502 5.511254 6.970161 7.058216 2.469430 4.981372 9.353427 9.418605 0.000000 11.471279 11.918872 2.682969 7.060809 3.419040 5.802130 4.632273 7.560235 8.023219 9.639888 3.891113 2.151128 8.865042 9.260334 2.174770 3.432687 1.086484 11.043636 6.046405 4.749451 7.094443 7.939706 4.982063 2.469329 9.414348 10.067437 4.335215 0.000000 13.264714 13.499493 1.008737 8.418728 4.778562 6.952553 6.230251 9.161177 9.254025 11.220088 4.007424 4.486222 10.549772 10.628603 2.074185 2.629365 3.320299 12.693093 6.640231 6.869841 8.766755 8.936696 4.719781 5.433396 11.216722 11.349995 2.458012 3.649297 0.000000 13.308963 13.627343 1.008713 8.587687 4.778380 7.168100 6.221784 9.245875 9.472520 11.336827 4.486355 4.006315 10.617801 10.813358 2.074263 3.319517 2.629315 12.792918 7.072301 6.645089 8.804529 9.218332 5.433662 4.718616 11.235674 11.563210 3.649893 2.456583 1.679555 0.000000 0.994322 2.339825 13.760975 5.941600 9.548105 7.390285 8.087288 5.109840 5.653887 3.246264 10.293577 10.372881 3.715799 4.436730 12.357227 11.679698 11.749405 1.982214 8.011877 7.717859 5.732859 6.578676 9.884434 10.030457 3.301276 4.615466 12.318059 12.436337 14.255169 14.294150 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 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 1.13229 0.85947 0.94715 0.88055 1.07065 1.15866 1.24015 0.29411 0.38535 0.48380 1.13244 0.85924 0.97128 0.83572 1.18917 1.15995 1.06449 0.31435 0.35533 0.34820 1.15916 0.83122 0.82521 0.77762 0.95154 1.06626 1.11007 0.19717 0.32395 0.39797 1.17439 0.81387 0.76213 0.41010 0.92490 0.88077 0.79534 -0.12962 -0.13436 0.06556 1.17430 0.81396 0.75365 0.39707 0.91184 0.87147 0.84784 -0.13585 -0.09056 -0.00863 1.17433 0.81395 0.74958 0.53158 0.91073 0.93987 0.78596 0.04456 0.13319 0.25487 1.17439 0.81392 0.75626 0.52669 0.92083 0.93548 0.76258 0.04405 0.13553 0.25242 1.17435 0.81396 0.75104 0.54818 0.93221 0.88153 0.81803 0.10124 0.16762 0.21412 1.17435 0.81401 0.75137 0.54536 0.92683 0.89288 0.81271 0.06607 0.19841 0.21273 1.17429 0.81397 0.75447 0.42205 0.88562 0.90458 0.84878 -0.05686 -0.09063 0.10219 1.17437 0.81398 0.75321 0.54254 0.93197 0.85561 0.83693 0.09939 0.18158 0.19644 1.17437 0.81402 0.75375 0.53734 0.92880 0.86449 0.82976 0.08398 0.20322 0.19924 1.17438 0.81396 0.75373 0.56129 0.93400 0.89191 0.79221 0.03350 0.18531 0.19613 1.17438 0.81396 0.75335 0.56310 0.93982 0.88359 0.79524 0.10573 0.14467 0.19856 1.17444 0.81408 0.77036 0.32153 0.82772 0.88213 0.85063 -0.07011 -0.01594 0.03643 1.17429 0.81410 0.74542 0.52654 0.92516 0.87350 0.85086 0.11699 0.18934 0.19391 1.17429 0.81410 0.74490 0.53117 0.93097 0.86615 0.85322 0.13866 0.15247 0.20044 1.17455 0.81382 0.80816 0.19148 0.94143 0.78123 0.75945 0.14816 0.12364 0.15230 0.51729 0.24396 0.51716 0.24275 0.51830 0.22699 0.51839 0.23408 0.51926 0.23973 0.51898 0.24340 0.51162 0.21171 0.51227 0.22062 0.51934 0.25195 0.51936 0.25221 0.50478 0.20488 0.50477 0.20480 0.47130 0.14747 -5.4198 -0.1098 -0.0183 5.4210 -83.7420 -97.3169 -106.4625 -15.4639 11.8039 3.6250 12.0985 -1.4765 -10.6220 -15.4639 11.8039 3.6250 -268.4218 7.9687 -1.1659 -0.8086 -26.7158 -4.0300 1.9540 1.4646 -1.9901 -28.0556 -8395.4460 -547.5898 -331.9941 -921.0956 749.9212 24.4734 6.9292 40.7484 13.5132 -1750.2711 -1860.7257 -129.3357 156.4672 8.5896 9.0731 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 0 226.16599999999988 AuxInfo=1/0/N:6,7,8,9,11,12,13,14,16,17,4,5,10,15,18,3,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:31OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s4;s5s6;s4;s4;;s5;s5;s8s10;s9s10;s3;s11s15;s12s15;s1s2s10;s6;s7;s8;s9;s11;s12;s13;s14;s16;s17;s3;s3;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.322895 0.000000 12.998529 13.284237 0.000000 5.081976 5.169247 8.127485 0.000000 8.727658 9.079997 4.273233 3.912153 0.000000 6.524566 6.597399 6.686864 1.465484 2.543623 0.000000 7.264721 7.674669 5.735291 2.537618 1.462938 1.375514 0.000000 4.189530 4.893116 8.809802 1.430716 4.541622 2.553813 3.079506 0.000000 4.854011 4.313247 9.083750 1.429820 5.032186 2.491587 3.794355 2.445949 0.000000 2.406875 2.443706 10.975746 2.864079 6.725997 4.328587 5.291303 2.451879 2.447307 0.000000 9.596779 9.640533 3.731065 4.557835 1.428818 3.092493 2.551023 5.493922 5.381143 7.419122 0.000000 9.506680 10.124486 3.729966 5.026632 1.427124 3.799400 2.493580 5.355880 6.274227 7.708539 2.434194 0.000000 2.787016 3.716843 10.211931 2.468490 5.942326 3.830831 4.479575 1.402517 2.819233 1.422806 6.855297 6.740404 0.000000 3.715677 2.911466 10.451131 2.471896 6.327984 3.792293 5.001492 2.825546 1.403073 1.420641 6.766815 7.494350 2.452242 0.000000 11.606686 11.909878 1.392279 6.746769 2.880967 5.315329 4.343053 7.418333 7.738937 9.589305 2.459991 2.453588 8.820276 9.093726 0.000000 10.981806 11.037612 2.451828 5.956787 2.470992 4.491313 3.829924 6.851738 6.765237 8.819179 1.401013 2.811703 8.227274 8.156773 1.429466 0.000000 10.906011 11.469010 2.453322 6.329378 2.477078 5.012428 3.797114 6.744878 7.503874 9.069335 2.821758 1.403347 8.134905 8.777531 1.426041 2.451689 0.000000 1.410480 1.257969 12.452461 4.342573 8.197510 5.806364 6.755691 3.820120 3.785871 1.478978 8.895407 9.147342 2.541577 2.492620 11.065023 10.295901 10.519306 0.000000 7.193370 6.934275 6.525437 2.169630 2.796097 1.099193 2.133287 3.491258 2.626871 4.866053 2.795708 4.202135 4.638110 4.028829 5.221518 4.156355 5.218403 6.307963 0.000000 6.880791 7.620403 6.244585 2.775318 2.164704 2.128720 1.099927 2.762785 4.184187 5.179651 3.486477 2.628498 4.125766 5.190688 4.877988 4.635690 4.030993 6.580999 3.099727 0.000000 4.813735 5.842941 8.361851 2.192756 4.187389 2.802987 2.802267 1.095068 3.445682 3.436564 5.348907 4.740251 2.156449 3.920517 6.987760 6.623679 6.143393 4.695566 3.877172 2.123234 0.000000 5.831286 4.976586 8.850504 2.182443 5.072177 2.684489 4.059898 3.440780 1.096833 3.439248 5.121408 6.426063 3.916066 2.165980 7.563873 6.444322 7.533674 4.657662 2.347039 4.689086 4.356109 0.000000 9.293491 9.088557 4.601116 4.214244 2.190635 2.817417 2.800258 5.363603 4.776458 7.004642 1.095559 3.435938 6.643171 6.179522 3.441952 2.151390 3.917155 8.457539 2.157710 3.874201 5.440130 4.337282 0.000000 9.109117 9.968645 4.610479 5.062660 2.180292 4.066009 2.690726 5.090127 6.421313 7.525830 3.431692 1.097419 6.411928 7.516635 3.441935 3.909110 2.160333 8.908122 4.705858 2.353011 4.296048 6.750475 4.350052 0.000000 2.417027 4.014676 10.830079 3.461803 6.605132 4.724391 5.164052 2.174435 3.912886 2.173886 7.644355 7.229719 1.093740 3.438384 9.448103 8.981880 8.632899 2.757290 5.615646 4.608641 2.489518 5.009713 7.537546 6.748941 0.000000 4.059602 2.580261 11.230446 3.469060 7.214253 4.672919 5.954185 3.920384 2.182068 2.169509 7.508212 8.443501 3.437711 1.095011 9.899859 8.872093 9.685317 2.672888 4.716676 6.229339 5.015254 2.512689 6.809824 8.531640 4.331759 0.000000 11.689201 11.558836 2.688769 6.613061 3.460588 5.165212 4.716081 7.637702 7.247282 9.444087 2.167712 3.908836 8.979338 8.650353 2.187819 1.097135 3.447103 10.907015 4.625400 5.608520 7.516132 6.773281 2.470918 5.006244 9.798699 9.265802 0.000000 11.556771 12.277549 2.697429 7.197494 3.465453 5.952770 4.664588 7.461553 8.437113 9.851069 3.918545 2.171249 8.823117 9.665598 2.187547 3.449252 1.096800 11.274260 6.249156 4.700495 6.746894 8.536940 5.013955 2.484817 9.218697 10.610586 4.358874 0.000000 13.567908 13.700226 1.015981 8.593558 4.870776 7.131153 6.322671 9.397497 9.432182 11.457420 4.059776 4.552650 10.791747 10.823368 2.103167 2.666971 3.376583 12.936114 6.820126 6.948964 9.040413 9.085975 4.753594 5.504541 11.475678 11.532790 2.470166 3.710326 0.000000 13.528474 13.953986 1.015983 8.784756 4.876370 7.377634 6.312244 9.346304 9.825248 11.599473 4.557940 4.065876 10.745850 11.167259 2.103243 3.376574 2.672167 13.067374 7.324290 6.679149 8.799842 9.667108 5.499851 4.773138 11.287636 11.992888 3.702040 2.483954 1.743568 0.000000 0.994446 2.369895 13.984925 6.023192 9.712676 7.476674 8.249918 5.178575 5.680694 3.253545 10.558670 10.501035 3.776469 4.443130 12.592804 11.948128 11.900182 1.962209 8.103603 7.875234 5.805224 6.601158 10.223337 10.099437 3.383436 4.592215 12.636197 12.549870 14.544701 14.520858 0.000000 2.0757538 0.1148458 0.1088250 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= 194 194 194 194 194 MxSgAt= 31 MxSgA2= 31. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9045 NPrTT= 46777 LenC2= 7342 LenP2D= 24049. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 5.59D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 192 193 193 193 193 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -783.261081345644 -783.372413551301 -0.111332205657 -783.476538610110 -0.104125058809 -782.746598377583 0.729940232527 -783.506462776202 -0.759864398619 -783.578789222571 -0.072326446369 -783.580630920161 -0.001841697591 -783.581089372942 -0.000458452780 -783.581135695604 -0.000046322662 -783.581140346084 -0.000004650480 -783.581213319125 -0.000072973040 -783.581213273506 0.000000045619 -783.581213491890 -0.000000218384 -783.581213536570 -0.000000044680 -783.581213553089 -0.000000016519 -783.581213553728 -0.000000000639 -783.581213553778 -0.000000000050 -783.581213553801 -0.000000000023 -783.581213554 18 7.805112888989e+02 -4.034452167657e+03 1.366427040958e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886341. IVT= 148392 IEndB= 148392 NGot= 939524096 MDV= 712072524 LenX= 712072524 LenY= 712029647 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.13232190e+00 -4.31931384e-02 -7.19991770e-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 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000819716 -0.027085486 0.016484907 0.037592180 0.050768640 -0.035576048 0.009716526 0.003061577 -0.004814598 -0.013751928 0.004048181 0.001182411 0.013285717 -0.005050535 -0.000545292 0.021641484 0.012086075 0.003832207 -0.021569175 -0.012989208 0.000354946 0.000384393 -0.007871712 0.001542623 0.001485057 0.006651747 -0.000531816 0.008302595 0.003079629 -0.002891073 0.001899223 0.008139298 0.003029407 0.001432475 -0.005984660 -0.001972097 0.002196236 -0.011889704 0.005615635 0.005340886 0.008171433 -0.005674188 -0.018780539 -0.001701846 0.002510860 -0.000810113 0.001364082 0.000374012 -0.003312902 -0.000074195 -0.000177473 -0.026195791 -0.032297201 0.023182828 -0.004661426 0.003149429 -0.003487033 0.004471693 -0.000837629 -0.003316692 -0.002804005 -0.001613145 0.002457481 -0.002565213 0.003115655 -0.001604705 0.001945232 0.001124081 0.002340043 0.002340313 -0.002439166 -0.002031753 0.000622468 0.001006867 -0.000295012 0.001686277 -0.000310727 -0.000216687 -0.003856548 0.004113072 0.003948057 -0.004809522 -0.003623136 -0.003218242 -0.003777406 0.008487400 0.008297368 -0.005839583 -0.008897483 -0.006450536 -0.002428321 0.004298666 -0.002349542 0.050768640 0.011313422 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -783.599000292742 -783.599044381013 -0.000044088271 -783.599044513659 -0.000000132646 -783.599044505007 0.000000008652 -783.599044559092 -0.000000054085 -783.599044560450 -0.000000001358 -783.599044560530 -0.000000000080 -783.599044560570 -0.000000000040 -783.599044560560 0.000000000009 -783.599044561 9 7.796648797733e+02 -4.004925170591e+03 1.352164592237e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886341. IVT= 148392 IEndB= 148392 NGot= 939524096 MDV= 712072524 LenX= 712072524 LenY= 712029647 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.798202 -18.751863 -14.023583 -10.024891 -9.963719 -9.924644 -9.919357 -9.913499 -9.912090 -9.911752 -9.911032 -9.910881 -9.910742 -9.910023 -9.909048 -9.907299 -9.906923 -9.904281 -1.001594 -0.920425 -0.854908 -0.786307 -0.774784 -0.728722 -0.695082 -0.683558 -0.679238 -0.651179 -0.602196 -0.570206 -0.560165 -0.550926 -0.531059 -0.502998 -0.487016 -0.484618 -0.468031 -0.444644 -0.424815 -0.412367 -0.399003 -0.394453 -0.386854 -0.386305 -0.385383 -0.378855 -0.374460 -0.353340 -0.342264 -0.338855 -0.332789 -0.326832 -0.312521 -0.304879 -0.301499 -0.292882 -0.266520 -0.258849 -0.233007 -0.230515 -0.222475 -0.216832 -0.169887 -0.094064 -0.049421 -0.040660 -0.037881 0.004794 0.043088 0.045666 0.049265 0.082804 0.088722 0.096433 0.100121 0.105984 0.117729 0.121656 0.145210 0.148016 0.150087 0.154921 0.157264 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22.569158 22.573564 22.605806 22.646653 22.699307 22.721997 22.748215 22.760454 22.778033 22.804580 31.477373 41.470861 41.556120 29.116364 29.117325 22.046957 15.956820 15.957768 15.955160 15.954001 15.954708 15.954473 15.954869 15.953898 15.954823 15.954254 15.954237 15.954775 15.954153 15.954355 15.953928 2.502044 2.846842 1.856580 1.504627 1.542397 1.581678 1.650464 1.594067 1.616238 1.699395 1.697050 1.439464 1.586571 1.500344 1.647586 1.335405 1.251307 1.347906 1.507352 1.324405 1.568045 1.510960 1.681281 1.490646 1.692642 1.480005 1.389249 1.260308 1.281353 1.012205 1.606656 1.532644 1.054371 1.972529 1.554100 1.386069 1.149747 1.428471 1.892955 1.701006 1.130441 1.156346 2.459813 1.356475 1.449529 1.617357 1.622460 1.446747 1.432639 1.756570 1.732495 1.277923 1.572469 1.158086 1.169756 1.219142 1.186208 1.706862 1.315952 1.737584 1.329525 1.276471 1.713476 1.572136 1.611443 1.673225 1.506807 1.193354 1.524235 0.991357 1.273061 1.814921 1.420716 1.659803 1.269974 1.404517 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80.071045 105.853832 105.841314 7.796648797733D+02 PT2069.400S Thu Jan 4 01:26:15 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 27 28 29 30 31 O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.452172 -0.230170 -0.640161 0.436925 0.464916 -0.338607 -0.322142 -0.402268 -0.394722 0.241562 -0.386015 -0.388969 -0.336420 -0.372418 0.408741 -0.410097 -0.406375 0.105786 0.238746 0.240085 0.254706 0.247524 0.241010 0.237618 0.276672 0.267116 0.228706 0.228426 0.290336 0.290425 0.381237 0.00000 -9.92464 -9.91936 -9.91350 -9.91209 -9.91175 -9.91103 -9.91088 -9.91074 -9.91002 -9.90905 -9.90730 -9.90692 -9.90428 -1.00159 -0.92043 -0.85491 -0.78631 -0.77478 -0.72872 -0.69508 -0.68356 -0.67924 -0.65118 -0.60220 -0.57021 -0.56016 -0.55093 -0.53106 -0.50300 -0.48702 -0.48462 -0.46803 -0.44464 -0.42482 -0.41237 -0.39900 -0.39445 -0.38685 -0.38630 -0.38538 -0.37885 -0.37446 -0.35334 -0.34226 -0.33885 -0.33279 -0.32683 -0.31252 -0.30488 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1.24308 1.27124 1.32561 1.34738 1.36413 1.40796 1.45307 1.47734 1.50799 1.58652 1.73444 22.24845 22.38707 22.47706 22.51091 22.55652 22.56916 22.57356 22.60581 22.64665 22.69931 22.72200 22.74822 22.76045 22.77803 22.80458 31.47737 41.47086 41.55612 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.79820 -18.75186 -14.02358 -10.02489 -9.96372 -9.92464 -9.91936 -9.91350 -9.91209 -9.91175 -9.91103 -9.91088 -9.91074 -9.91002 -9.90905 -9.90730 -9.90692 -9.90428 -1.00159 -0.92043 -0.85491 -0.78631 -0.77478 -0.72872 -0.69508 -0.68356 -0.67924 -0.65118 -0.60220 -0.57021 -0.56016 -0.55093 -0.53106 -0.50300 -0.48702 -0.48462 -0.46803 -0.44464 -0.42482 -0.41237 -0.39900 -0.39445 -0.38685 -0.38630 -0.38538 -0.37885 -0.37446 -0.35334 -0.34226 -0.33885 -0.33279 -0.32683 -0.31252 -0.30488 -0.30150 -0.29288 -0.26652 -0.25885 -0.23301 -0.23051 -0.22248 -0.21683 -0.16989 -0.09406 -0.04942 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5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 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 1.13236 0.85938 0.95232 0.89377 1.06117 1.11044 1.27226 0.28608 0.35432 0.52418 1.13253 0.85917 0.97474 0.85734 1.19316 1.15255 1.02868 0.34174 0.33675 0.38471 1.15903 0.83141 0.81178 0.75614 0.95160 0.98400 1.21878 0.19145 0.21924 0.56162 1.17442 0.81390 0.76178 0.41973 0.91895 0.92008 0.74446 -0.13428 -0.35272 0.20207 1.17433 0.81397 0.75215 0.41360 0.90691 0.90799 0.80050 -0.14109 -0.37759 0.21434 1.17434 0.81394 0.74659 0.55466 0.90628 0.93361 0.78189 0.02219 0.15167 0.25963 1.17440 0.81389 0.75299 0.55905 0.91769 0.93964 0.74582 0.01804 0.15747 0.24788 1.17435 0.81400 0.74802 0.56559 0.92717 0.92363 0.76851 0.10036 0.12075 0.24763 1.17437 0.81401 0.75020 0.56259 0.92432 0.92625 0.76421 0.08392 0.15211 0.25674 1.17432 0.81400 0.75327 0.43888 0.87994 0.92846 0.81154 -0.07394 -0.21228 0.23988 1.17439 0.81400 0.75203 0.56094 0.92564 0.93102 0.75157 0.10083 0.13444 0.23806 1.17441 0.81401 0.75335 0.55675 0.92414 0.93059 0.74842 0.09687 0.15166 0.25047 1.17440 0.81396 0.75273 0.57444 0.92689 0.94491 0.73268 0.03580 0.15840 0.22632 1.17440 0.81397 0.75271 0.58112 0.93842 0.93493 0.73141 0.10199 0.12268 0.21965 1.17445 0.81410 0.77008 0.31788 0.82889 0.95040 0.77180 -0.06661 -0.23087 0.18046 1.17432 0.81411 0.74384 0.54536 0.91746 0.90856 0.80645 0.13241 0.10923 0.27013 1.17431 0.81413 0.74217 0.55244 0.92377 0.90123 0.81156 0.15654 0.08262 0.26944 1.17464 0.81384 0.80507 0.24463 0.92744 0.78381 0.72776 0.14398 0.09789 0.18281 0.51804 0.26615 0.51847 0.26450 0.51782 0.25930 0.51580 0.25533 0.51789 0.25929 0.51625 0.25817 0.51220 0.21794 0.51104 0.22110 0.51507 0.26685 0.51505 0.26595 0.49475 0.19488 0.49476 0.19513 0.47362 0.14607 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 O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.446289 -0.261380 -0.685055 0.531617 0.534902 -0.344812 -0.326869 -0.390007 -0.408732 0.245946 -0.382911 -0.400660 -0.340523 -0.371294 0.489437 -0.421862 -0.428200 0.098121 0.215818 0.217026 0.222881 0.228869 0.222817 0.225581 0.269855 0.267862 0.218078 0.219001 0.310364 0.310107 0.380314 0.00000 -2.99454169e+00 -3.68958831e-01 -3.38967773e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.6114 -0.9378 -0.0862 7.6694 -74.2878 -92.5777 -113.2045 -12.2872 -0.7399 1.0674 19.0689 0.7789 -19.8478 -12.2872 -0.7399 1.0674 -411.8956 6.0991 -4.9446 -29.3593 -77.8639 -7.5236 24.5783 0.0928 -1.1979 -3.3508 -7968.5710 -699.6492 -124.9691 -758.5450 -61.4341 32.3918 -11.6459 -19.4756 -20.8762 -1764.2138 -2011.6673 -164.1861 8.1364 -5.9973 11.4273 0 -783.5990446 4.732E-9 2.146E-5 14.1772426,0.5791218,-14.7563645,-9.1352406,-0.5500978,0.7936134 C01 [X(C15H13N1O2)] -2.9945417 -0.3689588 -0.0338968 @ 0.000018118 0.000037004 0.000005130 0.000006049 -0.000017841 0.000002678 -0.000000991 0.000003446 0.000024050 -0.000067767 -0.000007669 -0.000007429 0.000054668 0.000004204 0.000016596 0.000033539 -0.000014092 -0.000014913 -0.000011492 0.000013389 -0.000004345 0.000032676 -0.000008535 0.000011058 0.000043166 0.000007152 -0.000002454 0.000096312 0.000033287 0.000007203 -0.000038637 -0.000002442 -0.000005710 -0.000032411 0.000006646 -0.000018587 -0.000049010 0.000002628 0.000003740 -0.000043145 -0.000008116 -0.000000486 0.000022051 -0.000019172 -0.000002682 0.000024155 0.000013667 0.000003994 0.000005644 -0.000013150 -0.000004692 -0.000072939 -0.000025850 -0.000013044 0.000000649 0.000002062 0.000012786 -0.000002342 -0.000003500 0.000009534 -0.000001403 0.000001426 -0.000006512 -0.000002797 -0.000004422 0.000000970 0.000000497 -0.000003946 -0.000000946 0.000003560 0.000002163 0.000000588 0.000005071 0.000002351 -0.000001638 0.000001285 0.000002318 0.000001846 -0.000001907 -0.000011941 -0.000001060 0.000006972 0.000008066 0.000003528 -0.000008093 -0.000007503 -0.000012332 -0.000008011 0.000005814 -0.000006296 -0.000013466 0.000002554 -0.000000573 226.16599999999988 AuxInfo=1/0/N:6,7,8,9,11,12,13,14,16,17,4,5,10,15,18,3,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:31OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s4;s5s6;s4;s4;;s5;s5;s8s10;s9s10;s3;s11s15;s12s15;s1s2s10;s6;s7;s8;s9;s11;s12;s13;s14;s16;s17;s3;s3;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000230760 EM64L-G09RevD.01 4-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C15H13NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 226.16599999999988 0 1 AuxInfo=1/0/N:6,7,8,9,11,12,13,14,16,17,4,5,10,15,18,3,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:31OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s4;s5s6;s4;s4;;s5;s5;s8s10;s9s10;s3;s11s15;s12s15;s1s2s10;s6;s7;s8;s9;s11;s12;s13;s14;s16;s17;s3;s3;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13187.inp" -scrdir="/scratch/" chk=000230760-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 000230760 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000104 0.000025 0.016461 0.005669 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.410938e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1089.4966532336 206 484 206 63 63 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 0 226.16599999999988 AuxInfo=1/0/N:6,7,8,9,11,12,13,14,16,17,4,5,10,15,18,3,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:31OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s4;s5s6;s4;s4;;s5;s5;s8s10;s9s10;s3;s11s15;s12s15;s1s2s10;s6;s7;s8;s9;s11;s12;s13;s14;s16;s17;s3;s3;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.322895 0.000000 12.998528 13.284237 0.000000 5.081976 5.169247 8.127485 0.000000 8.727658 9.079997 4.273232 3.912153 0.000000 6.524566 6.597399 6.686864 1.465484 2.543623 0.000000 7.264721 7.674670 5.735290 2.537619 1.462938 1.375514 0.000000 4.189530 4.893116 8.809802 1.430716 4.541622 2.553814 3.079507 0.000000 4.854011 4.313247 9.083750 1.429820 5.032186 2.491588 3.794356 2.445950 0.000000 2.406874 2.443706 10.975745 2.864079 6.725997 4.328587 5.291303 2.451879 2.447307 0.000000 9.596779 9.640533 3.731064 4.557835 1.428817 3.092493 2.551023 5.493922 5.381144 7.419122 0.000000 9.506680 10.124487 3.729966 5.026632 1.427125 3.799400 2.493580 5.355880 6.274228 7.708540 2.434194 0.000000 2.787016 3.716843 10.211930 2.468490 5.942326 3.830831 4.479576 1.402516 2.819233 1.422806 6.855297 6.740405 0.000000 3.715676 2.911467 10.451131 2.471896 6.327983 3.792293 5.001492 2.825546 1.403072 1.420641 6.766815 7.494351 2.452242 0.000000 11.606685 11.909879 1.392279 6.746769 2.880967 5.315329 4.343052 7.418333 7.738937 9.589305 2.459991 2.453588 8.820276 9.093725 0.000000 10.981806 11.037612 2.451828 5.956787 2.470992 4.491313 3.829924 6.851738 6.765237 8.819179 1.401013 2.811703 8.227273 8.156773 1.429466 0.000000 10.906011 11.469011 2.453322 6.329378 2.477078 5.012428 3.797114 6.744878 7.503875 9.069335 2.821758 1.403347 8.134905 8.777531 1.426041 2.451689 0.000000 1.410480 1.257969 12.452461 4.342573 8.197510 5.806364 6.755692 3.820120 3.785871 1.478978 8.895407 9.147343 2.541577 2.492620 11.065023 10.295901 10.519307 0.000000 7.193369 6.934275 6.525436 2.169630 2.796097 1.099192 2.133288 3.491258 2.626871 4.866052 2.795708 4.202136 4.638109 4.028828 5.221518 4.156355 5.218403 6.307963 0.000000 6.880791 7.620404 6.244584 2.775318 2.164704 2.128720 1.099927 2.762785 4.184188 5.179651 3.486477 2.628498 4.125766 5.190688 4.877987 4.635689 4.030993 6.580999 3.099726 0.000000 4.813736 5.842942 8.361850 2.192756 4.187389 2.802987 2.802267 1.095068 3.445683 3.436564 5.348907 4.740251 2.156449 3.920517 6.987760 6.623679 6.143393 4.695567 3.877172 2.123234 0.000000 5.831285 4.976586 8.850504 2.182444 5.072177 2.684490 4.059899 3.440781 1.096833 3.439248 5.121409 6.426064 3.916066 2.165980 7.563873 6.444323 7.533675 4.657662 2.347040 4.689086 4.356110 0.000000 9.293491 9.088558 4.601115 4.214245 2.190635 2.817417 2.800258 5.363604 4.776459 7.004643 1.095559 3.435938 6.643172 6.179522 3.441951 2.151390 3.917154 8.457539 2.157711 3.874200 5.440131 4.337283 0.000000 9.109117 9.968646 4.610479 5.062660 2.180293 4.066009 2.690726 5.090127 6.421314 7.525830 3.431692 1.097420 6.411928 7.516634 3.441936 3.909110 2.160333 8.908123 4.705858 2.353011 4.296048 6.750476 4.350053 0.000000 2.417027 4.014676 10.830079 3.461803 6.605132 4.724391 5.164053 2.174434 3.912887 2.173886 7.644355 7.229720 1.093740 3.438384 9.448103 8.981880 8.632899 2.757290 5.615646 4.608642 2.489519 5.009713 7.537547 6.748941 0.000000 4.059602 2.580261 11.230447 3.469061 7.214253 4.672920 5.954186 3.920385 2.182068 2.169509 7.508213 8.443502 3.437712 1.095012 9.899859 8.872093 9.685317 2.672888 4.716676 6.229340 5.015255 2.512689 6.809825 8.531641 4.331759 0.000000 11.689201 11.558837 2.688768 6.613061 3.460588 5.165212 4.716080 7.637702 7.247282 9.444087 2.167712 3.908835 8.979338 8.650353 2.187819 1.097135 3.447103 10.907015 4.625400 5.608520 7.516132 6.773281 2.470918 5.006245 9.798699 9.265803 0.000000 11.556771 12.277550 2.697429 7.197494 3.465454 5.952770 4.664588 7.461553 8.437114 9.851069 3.918545 2.171249 8.823118 9.665598 2.187547 3.449252 1.096800 11.274260 6.249157 4.700495 6.746894 8.536941 5.013955 2.484818 9.218697 10.610587 4.358874 0.000000 13.567908 13.700226 1.015982 8.593558 4.870777 7.131153 6.322671 9.397497 9.432183 11.457421 4.059776 4.552650 10.791748 10.823368 2.103167 2.666972 3.376583 12.936114 6.820127 6.948964 9.040413 9.085976 4.753594 5.504541 11.475679 11.532791 2.470167 3.710326 0.000000 13.528474 13.953986 1.015983 8.784756 4.876370 7.377634 6.312243 9.346304 9.825248 11.599473 4.557940 4.065875 10.745850 11.167259 2.103243 3.376573 2.672167 13.067374 7.324290 6.679148 8.799841 9.667108 5.499850 4.773138 11.287636 11.992888 3.702040 2.483954 1.743568 0.000000 0.994446 2.369895 13.984925 6.023192 9.712676 7.476674 8.249919 5.178575 5.680695 3.253546 10.558670 10.501035 3.776470 4.443130 12.592804 11.948128 11.900182 1.962209 8.103603 7.875234 5.805225 6.601159 10.223338 10.099438 3.383436 4.592215 12.636197 12.549870 14.544702 14.520858 0.000000 C15H13NO2 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 0 226.16599999999988 AuxInfo=1/0/N:6,7,8,9,11,12,13,14,16,17,4,5,10,15,18,3,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:31OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s4;s5s6;s4;s4;;s5;s5;s8s10;s9s10;s3;s11s15;s12s15;s1s2s10;s6;s7;s8;s9;s11;s12;s13;s14;s16;s17;s3;s3;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.0757539 0.1148458 0.1088250 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= 9045 NPrTT= 46777 LenC2= 7342 LenP2D= 24049. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 5.59D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 192 193 193 193 193 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -783.289161022673 -783.392009365065 -0.102848342393 -783.456230694923 -0.064221329857 -782.882458145665 0.573772549257 -783.548390571520 -0.665932425855 -783.586037345638 -0.037646774118 -783.598522622649 -0.012485277011 -783.598989048217 -0.000466425568 -783.599025095857 -0.000036047640 -783.599038203335 -0.000013107478 -783.599044708533 -0.000006505198 -783.599044505895 0.000000202637 -783.599044968190 -0.000000462295 -783.599045035524 -0.000000067333 -783.599045063707 -0.000000028184 -783.599045065391 -0.000000001683 -783.599045065537 -0.000000000147 -783.599045065535 0.000000000003 -783.599045066 18 7.796648830393e+02 -4.004925257281e+03 1.352164675943e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=231886681. IVT= 148732 IEndB= 148732 NGot= 939524096 MDV= 712072184 LenX= 712072184 LenY= 712029307 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= 21321 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= 939523576 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=231747293. 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= 21321 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= 9.38D-15 1.04D-09 XBig12= 2.96D+03 5.12D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 9.38D-15 1.04D-09 XBig12= 3.65D+02 3.78D+00. 93 vectors produced by pass 2 Test12= 9.38D-15 1.04D-09 XBig12= 2.13D+00 2.13D-01. 93 vectors produced by pass 3 Test12= 9.38D-15 1.04D-09 XBig12= 1.67D-03 5.79D-03. 76 vectors produced by pass 4 Test12= 9.38D-15 1.04D-09 XBig12= 2.24D-07 5.11D-05. 14 vectors produced by pass 5 Test12= 9.38D-15 1.04D-09 XBig12= 2.53D-11 5.19D-07. 2 vectors produced by pass 6 Test12= 9.38D-15 1.04D-09 XBig12= 4.57D-15 9.96D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 464 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 258.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 537.186 9.204 168.511 -0.019 0.034 68.650 1124.896 58.425 377.799 -0.092 0.039 99.997 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1666.700S Thu Jan 4 01:33:19 2018 -18.79820 -18.75186 -14.02358 -10.02489 -9.96372 -9.92464 -9.91936 -9.91350 -9.91209 -9.91175 -9.91103 -9.91088 -9.91074 -9.91002 -9.90905 -9.90730 -9.90692 -9.90428 -1.00159 -0.92043 -0.85491 -0.78631 -0.77478 -0.72872 -0.69508 -0.68356 -0.67924 -0.65118 -0.60220 -0.57021 -0.56016 -0.55093 -0.53106 -0.50300 -0.48702 -0.48462 -0.46803 -0.44464 -0.42481 -0.41237 -0.39900 -0.39445 -0.38685 -0.38630 -0.38538 -0.37885 -0.37446 -0.35334 -0.34226 -0.33885 -0.33279 -0.32683 -0.31252 -0.30488 -0.30150 -0.29288 -0.26652 -0.25885 -0.23301 -0.23051 -0.22247 -0.21683 -0.16989 -0.09406 -0.04942 -0.04066 -0.03788 0.00479 0.04309 0.04567 0.04926 0.08280 0.08872 0.09643 0.10012 0.10598 0.11773 0.12165 0.14521 0.14802 0.15009 0.15492 0.15726 0.16065 0.17825 0.18890 0.19794 0.21004 0.21483 0.22747 0.23822 0.25194 0.25620 0.26305 0.26662 0.26719 0.27525 0.28314 0.28641 0.29211 0.30226 0.31207 0.32095 0.33009 0.33041 0.33539 0.34706 0.35131 0.35354 0.35428 0.35896 0.36736 0.37001 0.38133 0.38994 0.39226 0.39568 0.39942 0.40972 0.41226 0.41977 0.42625 0.43134 0.43595 0.43882 0.43913 0.44557 0.45128 0.46903 0.48167 0.48321 0.49748 0.49816 0.51021 0.52619 0.54680 0.54903 0.57717 0.58587 0.60596 0.62452 0.63929 0.64836 0.65662 0.66545 0.66986 0.67668 0.68304 0.71949 0.73235 0.74171 0.76599 0.79122 0.80001 0.82028 0.84034 0.84789 0.87695 0.89205 0.91418 0.92427 0.93801 0.95388 0.95884 0.96769 0.98355 1.01059 1.03306 1.04109 1.05283 1.05953 1.07490 1.12160 1.13209 1.17396 1.19474 1.21259 1.24308 1.27124 1.32561 1.34738 1.36414 1.40796 1.45307 1.47733 1.50798 1.58652 1.73445 22.24845 22.38707 22.47706 22.51091 22.55652 22.56916 22.57356 22.60581 22.64665 22.69931 22.72200 22.74822 22.76045 22.77803 22.80458 31.47737 41.47086 41.55612 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 O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.446294 -0.261383 -0.685058 0.531651 0.534916 -0.344834 -0.326896 -0.390044 -0.408737 0.245990 -0.382939 -0.400659 -0.340538 -0.371312 0.489447 -0.421856 -0.428208 0.098126 0.215832 0.217040 0.222884 0.228879 0.222824 0.225588 0.269862 0.267858 0.218076 0.219006 0.310362 0.310106 0.380313 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O N C C C C C C C C C C C C C C C -0.065981 -0.261383 -0.064590 0.531651 0.534916 -0.129002 -0.109856 -0.167160 -0.179858 0.245990 -0.160115 -0.175071 -0.070677 -0.103454 0.489447 -0.203780 -0.209203 0.098126 0.00000 2.99041726e+00 4.02226397e-01 -1.41250928e-03 5.37186435e+02 9.20439474e+00 1.68510857e+02 -1.86484661e-02 3.42798172e-02 6.86504401e+01 -4.9529 -2.7715 -0.0010 0.0002 0.0006 5.4541 25.1601 30.8565 53.0999 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 25.1213 30.8541 53.0953 71.5622 77.8586 146.7024 151.4139 187.6668 189.4530 258.1290 293.2468 361.4052 365.0800 382.5487 389.0950 394.4493 408.9041 411.0138 455.2548 488.0847 499.9719 520.3150 530.7667 583.3260 598.2430 631.3629 639.8832 685.3192 724.0892 732.2413 764.0770 795.0961 812.1177 823.8206 830.6272 846.1978 851.5489 867.0206 898.2750 944.1042 956.5131 975.9741 991.6169 994.2920 994.8229 997.0950 1017.6572 1018.4842 1119.9579 1132.9470 1149.0829 1190.4406 1198.5362 1209.1033 1249.6037 1296.5329 1302.2285 1319.1241 1323.1459 1331.3131 1335.6752 1379.4572 1394.8024 1429.1896 1451.0739 1499.9446 1524.7186 1556.1453 1567.6171 1601.7900 1632.3525 1635.4531 1641.1550 1649.2027 3087.5661 3099.6890 3113.8991 3118.0534 3124.8003 3137.7014 3139.6332 3147.9191 3160.3868 3174.2630 3531.8977 3561.9647 3702.0751 4.0535 6.1572 5.6951 5.7179 5.8112 6.2608 4.3845 7.8135 2.8379 4.9842 3.3463 2.9840 3.2925 6.2159 1.1162 1.2270 2.8778 2.8761 5.0828 2.6212 4.6371 6.6260 2.3216 1.2333 5.0219 7.1259 6.8152 3.5303 5.2807 3.1322 3.9694 4.7989 1.2894 1.6942 5.6891 1.2921 1.6974 4.3394 2.0381 1.3851 1.3699 1.2391 1.3240 1.3490 4.7016 2.7651 2.5831 1.5022 1.3954 1.2887 1.6662 1.1628 1.2408 2.1962 1.3167 2.0650 1.4904 2.6368 1.5651 3.6580 1.3079 4.1340 3.3790 4.2580 3.9783 2.6450 3.1455 6.7967 6.1568 5.4158 4.9788 2.9661 2.3657 2.7929 1.0909 1.0863 1.0868 1.0876 1.0889 1.0962 1.0885 1.0960 1.0952 1.0955 1.0641 1.0450 1.1040 0.0015 0.0035 0.0095 0.0173 0.0208 0.0794 0.0592 0.1621 0.0600 0.1957 0.1695 0.2296 0.2586 0.5360 0.0996 0.1125 0.2835 0.2863 0.6207 0.3679 0.6829 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