Gaussian 09 GINC-KIMIK2021 CBGUSER 000246928 EM64L-G09RevD.01 29-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 186.14519999999993 0 1 AuxInfo=1/0/N:15,14,12,6,13,10,9,8,5,11,7,4,3,2,1/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3/rA:30ONC3C3CCC3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s3;s2;s5;s4;s3;s4;s7;s1s6;s8s10;s7;s9;s13s14;s5;s5;s6;s6;s2;s8;s9;s10;s11;s11;s12;s13;s14;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28270.inp" -scrdir="/scratch/" chk=000246928.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 000246928 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 16 14 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 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 13 13 14 14 15 11 30 3 5 20 4 8 7 9 6 16 17 11 18 19 10 13 12 21 14 22 12 23 24 25 26 15 27 15 28 29 1.4431 0.9751 1.4133 1.4895 1.0225 1.453 1.3894 1.4195 1.4289 1.5326 1.1143 1.1159 1.5291 1.1105 1.1109 1.4294 1.433 1.4168 1.0846 1.3735 1.0907 1.3725 1.0862 1.1034 1.1051 1.0904 1.3719 1.0887 1.4236 1.0878 1.089 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 3 3 5 2 2 4 3 3 7 2 2 2 6 6 16 5 5 5 11 11 18 4 4 10 3 3 12 4 4 14 7 7 12 1 1 1 6 6 24 8 8 10 7 7 15 9 9 15 13 13 14 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 30 5 20 20 4 8 8 7 9 9 6 16 17 16 17 17 11 18 19 18 19 19 10 13 13 12 21 21 14 22 22 12 23 23 6 24 25 24 25 25 10 26 26 15 27 27 15 28 28 14 29 29 110.2291 119.1112 115.4538 113.5438 118.3903 121.6394 119.8348 118.4648 122.9083 118.6267 109.7253 111.6066 107.7351 110.4453 110.1792 107.0781 111.0768 111.4853 110.8588 108.7452 109.4273 105.0499 120.1392 119.2256 120.635 120.3658 121.4645 118.161 121.1016 119.1657 119.7318 120.0063 118.8917 121.1019 103.922 109.5223 108.1744 112.4266 112.5115 110.0111 121.186 118.2536 120.5603 120.6906 118.4174 120.8919 120.1599 120.9212 118.9188 120.1955 120.9669 118.8376 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 30 30 30 5 5 20 20 3 3 3 20 20 20 2 2 8 8 2 2 4 4 3 3 9 9 3 3 7 7 2 2 2 16 16 16 17 17 17 5 5 5 18 18 18 19 19 19 4 4 13 13 4 4 10 10 3 3 21 21 4 4 22 22 7 7 23 23 7 7 27 27 9 9 28 28 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 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 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 11 11 11 3 3 3 3 5 5 5 5 5 5 4 4 4 4 8 8 8 8 7 7 7 7 9 9 9 9 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 10 10 10 10 13 13 13 13 12 12 12 12 14 14 14 14 12 12 12 12 15 15 15 15 15 15 15 15 6 24 25 4 8 4 8 6 16 17 6 16 17 7 9 7 9 12 21 12 21 10 13 10 13 14 22 14 22 11 18 19 11 18 19 11 18 19 1 24 25 1 24 25 1 24 25 12 23 12 23 15 27 15 27 10 26 10 26 15 28 15 28 8 26 8 26 14 29 14 29 13 29 13 29 168.0182 47.693 -72.2101 -161.7137 22.5273 -21.2332 163.0078 171.1307 48.3694 -68.9079 29.9412 -92.8202 149.9026 -175.3289 4.5056 0.5089 -179.6566 175.0305 -3.8755 -0.6685 -179.5744 -0.206 179.9074 179.9523 0.0657 -179.9283 -0.2966 -0.0941 179.5377 175.5713 -62.9743 53.6799 -60.9826 60.4718 177.126 57.1116 178.5661 -64.7798 171.7777 -69.8785 54.9962 48.7325 167.0763 -68.049 -65.5005 52.8433 177.718 0.0656 179.9744 179.9506 -0.1406 -0.0288 -179.9282 -179.9149 0.1857 0.5302 -179.5603 179.4717 -0.6188 0.0829 179.9358 -179.5468 0.3061 -0.2195 179.873 179.8737 -0.0338 0.0165 -179.9383 179.9134 -0.0414 -0.0436 179.9122 -179.8993 0.0564 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 168 180 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 30 30 30 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= 7260 NPrTT= 36945 LenC2= 6509 LenP2D= 21749. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 3.93D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00038 0.00164 0.00358 0.00563 0.00742 0.01043 0.01577 0.01670 0.01721 0.01833 0.01877 0.01938 0.01973 0.02019 0.02058 0.02087 0.02105 0.02128 0.02175 0.02244 0.02270 0.03587 0.04199 0.04855 0.05437 0.05464 0.06165 0.08327 0.09101 0.11055 0.12098 0.12492 0.13460 0.15860 0.15996 0.16000 0.16001 0.16002 0.16011 0.16031 0.16150 0.17363 0.21917 0.21958 0.22005 0.22089 0.22224 0.22591 0.23657 0.24069 0.24688 0.24894 0.28482 0.29526 0.29959 0.31971 0.32121 0.32487 0.32548 0.33088 0.33189 0.33397 0.34760 0.34798 0.34936 0.34992 0.35110 0.35322 0.35638 0.37462 0.37773 0.38980 0.39886 0.40069 0.41599 0.42663 0.43146 0.44019 0.45868 0.47644 0.48445 0.49508 0.50711 0.52382 RFO step: Lambda=-1.20688044D-07. 1 2 3 0.00116004 0.00000284 0.00000000 0.00000577 0.00000566 0.00000566 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 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 2.78100 1.87095 2.63184 2.76576 1.92229 2.75614 2.66986 2.74015 2.70836 2.91117 2.10294 2.10271 2.89335 2.09211 2.09212 2.71037 2.71172 2.69067 2.06658 2.64378 2.07306 2.63701 2.07011 2.10136 2.10136 2.07139 2.63842 2.07267 2.69918 2.07014 2.07041 1.91317 2.15746 2.08118 2.04448 2.09595 2.10972 2.07752 2.07489 2.14318 2.06511 1.92682 1.92177 1.92100 1.91602 1.91561 1.86157 1.96008 1.92083 1.92044 1.89199 1.89190 1.87635 2.09732 2.07439 2.11148 2.11136 2.09606 2.07576 2.12126 2.10855 2.05338 2.08857 2.08224 2.11237 1.85485 1.93573 1.93584 1.92253 1.92283 1.89227 2.11671 2.07142 2.09505 2.11970 2.06461 2.09887 2.09549 2.09489 2.09281 2.09042 2.10106 2.09171 -3.13826 1.05544 -1.04834 -3.13731 0.00441 -0.00793 3.13378 3.13871 1.02031 -1.02710 0.00909 -2.10930 2.12647 3.14122 -0.00042 -0.00050 3.14105 -3.14159 0.00004 0.00013 -3.14143 0.00049 -3.14125 -3.14107 0.00038 3.14127 -0.00107 -0.00036 3.14048 3.13828 -1.03541 1.02919 -1.02309 1.08639 -3.13219 1.01771 3.12719 -1.09139 -3.14150 -1.04343 1.04332 1.01568 3.11374 -1.08269 -1.01605 1.08202 -3.11441 -0.00010 3.14158 -3.14154 0.00014 -0.00012 3.14153 3.14132 -0.00021 0.00027 -3.14159 -3.14136 -0.00003 0.00008 3.14145 -3.14079 0.00059 -0.00028 3.14158 3.14122 -0.00010 -0.00016 -3.14156 3.14137 -0.00003 0.00019 3.14159 -3.14118 0.00022 -0.00002 0.00000 0.00011 0.00008 0.00005 -0.00002 0.00001 -0.00004 0.00002 -0.00004 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00002 0.00004 0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00005 0.00001 0.00000 0.00001 0.00005 -0.00002 -0.00003 -0.00005 0.00006 -0.00001 0.00002 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00003 0.00001 0.00001 0.00001 0.00002 -0.00001 0.00001 0.00002 -0.00003 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00001 0.00001 -0.00003 -0.00001 0.00003 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 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-0.00147 -0.00235 -0.00235 0.00105 0.00105 0.00122 0.00136 0.00145 -0.00212 -0.00198 -0.00189 -0.00040 -0.00052 -0.00040 -0.00051 0.00030 0.00003 0.00029 0.00003 0.00019 0.00018 0.00030 0.00030 -0.00011 -0.00025 -0.00023 -0.00037 -0.00019 -0.00032 -0.00039 -0.00036 -0.00049 -0.00056 -0.00025 -0.00038 -0.00044 -0.00141 -0.00131 -0.00133 -0.00131 -0.00122 -0.00124 -0.00112 -0.00103 -0.00105 0.00013 0.00006 0.00014 0.00006 -0.00013 -0.00010 -0.00014 -0.00010 0.00003 -0.00003 0.00030 0.00023 -0.00001 -0.00006 0.00012 0.00007 -0.00025 -0.00018 -0.00017 -0.00011 -0.00011 -0.00002 -0.00015 -0.00005 0.00018 0.00009 0.00024 0.00015 -0.00007 -0.00001 0.00022 0.00030 0.00007 0.00004 0.00003 -0.00007 0.00005 -0.00027 -0.00006 0.00006 0.00002 0.00001 -0.00002 0.00000 0.00006 0.00001 -0.00001 -0.00002 -0.00003 -0.00001 -0.00001 0.00002 0.00002 -0.00001 -0.00006 0.00000 0.00003 0.00001 -0.00001 -0.00001 0.00010 -0.00004 -0.00003 0.00001 0.00005 -0.00007 0.00003 0.00004 -0.00007 -0.00001 -0.00009 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0.00025 0.00009 0.00001 -0.00002 -0.00016 0.00010 -0.00016 -0.00010 0.00006 0.00003 0.00000 0.00000 0.00006 0.00012 0.00008 0.00000 -0.00007 -0.00002 -0.00002 0.00000 0.00001 0.00003 -0.00001 -0.00008 0.00000 0.00013 0.00001 0.00000 0.00007 0.00023 -0.00005 -0.00013 -0.00011 0.00016 -0.00005 0.00002 -0.00002 0.00000 -0.00001 -0.00019 0.00030 -0.00032 0.00018 0.00004 -0.00011 -0.00010 0.00014 -0.00001 0.00014 -0.00006 0.00006 0.00008 -0.00014 0.00005 0.00008 -0.00013 -0.00006 -0.00006 0.00012 -0.00004 -0.00010 0.00014 0.00003 0.00010 0.00008 0.00004 -0.00015 -0.00010 -0.00005 -0.00009 0.00014 -0.00006 -0.00009 0.00015 0.00006 0.00014 -0.00021 -0.00002 0.00020 -0.00018 -0.00192 -0.00204 -0.00204 -0.00304 -0.00265 0.00326 0.00365 0.00154 0.00207 0.00195 -0.00465 -0.00411 -0.00423 0.00005 -0.00002 -0.00033 -0.00040 -0.00001 -0.00014 0.00037 0.00025 0.00007 0.00007 0.00014 0.00013 -0.00007 0.00013 -0.00014 0.00006 0.00113 0.00097 0.00092 0.00067 0.00052 0.00047 0.00064 0.00049 0.00043 -0.00123 -0.00107 -0.00126 -0.00102 -0.00086 -0.00105 -0.00102 -0.00086 -0.00105 0.00015 -0.00003 0.00016 -0.00003 -0.00006 -0.00004 -0.00007 -0.00005 -0.00015 -0.00004 -0.00003 0.00009 0.00006 0.00007 -0.00012 -0.00012 -0.00012 -0.00023 0.00007 -0.00004 -0.00002 -0.00003 -0.00003 -0.00005 0.00002 0.00003 0.00001 0.00002 2.78095 1.87094 2.63206 2.76601 1.92238 2.75615 2.66984 2.73999 2.70845 2.91101 2.10284 2.10277 2.89338 2.09210 2.09213 2.71043 2.71184 2.69075 2.06658 2.64371 2.07304 2.63698 2.07011 2.10137 2.10140 2.07139 2.63833 2.07266 2.69931 2.07015 2.07041 1.91323 2.15770 2.08113 2.04435 2.09584 2.10988 2.07746 2.07491 2.14316 2.06512 1.92680 1.92159 1.92130 1.91570 1.91579 1.86161 1.95996 1.92073 1.92058 1.89198 1.89204 1.87629 2.09738 2.07447 2.11134 2.11142 2.09614 2.07563 2.12120 2.10849 2.05349 2.08853 2.08214 2.11251 1.85487 1.93583 1.93593 1.92257 1.92268 1.89217 2.11666 2.07133 2.09519 2.11964 2.06452 2.09902 2.09555 2.09503 2.09260 2.09040 2.10126 2.09153 -3.14018 1.05340 -1.05038 -3.14035 0.00175 -0.00467 3.13743 3.14024 1.02238 -1.02515 0.00445 -2.11341 2.12224 3.14127 -0.00044 -0.00082 3.14065 3.14159 -0.00009 0.00050 -3.14118 0.00056 -3.14119 -3.14093 0.00051 3.14121 -0.00094 -0.00050 3.14053 3.13941 -1.03444 1.03011 -1.02242 1.08691 -3.13173 1.01835 3.12768 -1.09096 3.14046 -1.04450 1.04206 1.01466 3.11288 -1.08374 -1.01706 1.08116 -3.11546 0.00005 3.14155 -3.14139 0.00011 -0.00019 3.14149 3.14126 -0.00026 0.00012 3.14156 -3.14138 0.00005 0.00014 3.14152 -3.14091 0.00047 -0.00040 3.14135 3.14129 -0.00014 -0.00018 -3.14159 3.14133 -0.00008 0.00021 -3.14157 -3.14117 0.00024 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000113 0.000019 0.005598 0.001159 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.469004e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 2 2 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 13 13 14 14 15 11 30 3 5 20 4 8 7 9 6 16 17 11 18 19 10 13 12 21 14 22 12 23 24 25 26 15 27 15 28 29 1.4716 0.9901 1.3927 1.4636 1.0172 1.4585 1.4128 1.45 1.4332 1.5405 1.1128 1.1127 1.5311 1.1071 1.1071 1.4343 1.435 1.4238 1.0936 1.399 1.097 1.3954 1.0955 1.112 1.112 1.0961 1.3962 1.0968 1.4283 1.0955 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 11 3 3 5 2 2 4 3 3 7 2 2 2 6 6 16 5 5 5 11 11 18 4 4 10 3 3 12 4 4 14 7 7 12 1 1 1 6 6 24 8 8 10 7 7 15 9 9 15 13 13 14 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 30 5 20 20 4 8 8 7 9 9 6 16 17 16 17 17 11 18 19 18 19 19 10 13 13 12 21 21 14 22 22 12 23 23 6 24 25 24 25 25 10 26 26 15 27 27 15 28 28 14 29 29 109.6165 123.6135 119.2427 117.1403 120.089 120.878 119.033 118.8823 122.7953 118.3224 110.3984 110.1095 110.0654 109.7798 109.7564 106.6603 112.3041 110.0554 110.0331 108.4031 108.3978 107.5071 120.1675 118.8535 120.9789 120.9723 120.0954 118.9323 121.5393 120.8108 117.6498 119.6662 119.3038 121.03 106.2748 110.9092 110.9157 110.1529 110.1702 108.4189 121.2787 118.6837 120.0376 121.45 118.2936 120.2564 120.0626 120.0283 119.9091 119.7722 120.3819 119.8459 -DE/DX = 0.0|-DE/DX = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 30 30 30 5 5 20 20 3 3 3 20 20 20 2 2 8 8 2 2 4 4 3 3 9 9 3 3 7 7 2 2 2 16 16 16 17 17 17 5 5 5 18 18 18 19 19 19 4 4 13 13 4 4 10 10 3 3 21 21 4 4 22 22 7 7 23 23 7 7 27 27 9 9 28 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 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 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 11 11 11 3 3 3 3 5 5 5 5 5 5 4 4 4 4 8 8 8 8 7 7 7 7 9 9 9 9 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 10 10 10 10 13 13 13 13 12 12 12 12 14 14 14 14 12 12 12 12 15 15 15 15 15 15 15 6 24 25 4 8 4 8 6 16 17 6 16 17 7 9 7 9 12 21 12 21 10 13 10 13 14 22 14 22 11 18 19 11 18 19 11 18 19 1 24 25 1 24 25 1 24 25 12 23 12 23 15 27 15 27 10 26 10 26 15 28 15 28 8 26 8 26 14 29 14 29 13 29 13 -179.809 60.4721 -60.0656 -179.7545 0.2524 -0.4545 179.5524 179.8347 58.4596 -58.8485 0.5211 -120.8541 121.8379 179.9784 -0.0241 -0.0284 179.9691 180.0004 0.0025 0.0073 -179.9906 0.0278 -179.9806 -179.9698 0.0218 179.9817 -0.0613 -0.0208 179.9362 179.8104 -59.3249 58.968 -58.619 62.2457 -179.4614 58.3102 179.175 -62.5322 180.0054 -59.7843 59.7779 58.1941 178.4044 -62.0334 -58.2151 61.9951 -178.4427 -0.0057 179.9994 -179.9971 0.0081 -0.0071 179.9964 179.9844 -0.0121 0.0156 180.0002 -179.9865 -0.0019 0.0045 179.9919 -179.9538 0.0337 -0.0163 179.9993 179.9785 -0.0059 -0.0094 -179.9983 179.987 -0.0019 0.0109 -180.0001 -179.9766 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 186.14519999999993 AuxInfo=1/0/N:15,14,12,6,13,10,9,8,5,11,7,4,3,2,1/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3/rA:30ONC3C3CCC3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s3;s2;s5;s4;s3;s4;s7;s1s6;s8s10;s7;s9;s13s14;s5;s5;s6;s6;s2;s8;s9;s10;s11;s11;s12;s13;s14;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.811274 0.000000 6.116883 1.413310 0.000000 7.204264 2.462006 1.453002 0.000000 3.723577 1.489521 2.502890 3.806402 0.000000 2.341550 2.471518 3.792835 4.890146 1.532575 0.000000 8.510154 3.747600 2.468241 1.419483 4.961466 6.189119 0.000000 6.622185 2.447073 1.389432 2.459775 2.909923 4.415929 2.821141 0.000000 7.242516 2.903217 2.531572 1.428879 4.345350 5.048550 2.449515 3.783257 0.000000 8.861715 4.240925 2.830032 2.468958 5.159862 6.574253 1.429421 2.430031 3.763570 0.000000 1.443142 3.830723 5.018150 6.249188 2.524408 1.529148 7.466679 5.338516 6.532588 7.662740 0.000000 8.029428 3.738779 2.434773 2.828813 4.322116 5.826538 2.426803 1.416800 4.256926 1.372527 6.733133 0.000000 9.643446 4.921430 3.780968 2.460610 6.236937 7.343696 1.432967 4.254104 2.803711 2.486795 8.698499 3.736791 0.000000 8.510279 4.276011 3.783166 2.440444 5.716342 6.375036 2.819315 4.900007 1.373503 4.248735 7.870298 5.077296 2.423530 0.000000 9.643853 5.128179 4.279310 2.826869 6.544786 7.421396 2.437683 5.091652 2.424476 3.741003 8.870428 4.864263 1.371902 1.423641 0.000000 4.024638 2.163932 2.755545 4.040305 1.114270 2.187105 5.050835 2.897840 4.703842 5.108816 2.791074 4.207553 6.346655 6.030034 6.750777 0.000000 4.090657 2.115781 2.836403 4.243137 1.115895 2.184924 5.243948 2.836869 4.970309 5.216912 2.756464 4.204431 6.593025 6.331315 7.043057 1.793637 0.000000 2.472273 2.771376 4.063138 4.939618 2.197413 1.110477 6.284950 4.879321 4.867257 6.832807 2.159362 6.238381 7.316850 6.111437 7.245742 2.552734 3.119417 0.000000 2.624206 2.688571 4.077575 5.051783 2.189812 1.110888 6.390841 4.821607 5.056767 6.876822 2.168498 6.212096 7.473758 6.337586 7.452337 3.114929 2.568721 1.762916 0.000000 4.752964 1.022453 2.070015 2.599273 2.116785 2.539582 4.005616 3.317386 2.511207 4.775104 4.037712 4.499175 4.968156 3.837794 4.904778 2.715772 2.956378 2.456025 2.654507 0.000000 6.135779 2.712186 2.163350 3.456961 2.596498 4.110069 3.904960 1.084603 4.687270 3.391890 4.760555 2.152706 5.337871 5.885703 6.159938 2.505484 2.232050 4.740041 4.596821 3.689924 0.000000 6.404469 2.564474 2.762789 2.179487 3.926014 4.328653 3.435798 4.141737 1.090653 4.643265 5.846531 4.904189 3.894322 2.135858 3.414484 4.404927 4.661167 4.048516 4.252236 1.853941 4.874775 0.000000 9.929364 5.326805 3.916231 3.443691 6.221914 7.652240 2.173357 3.420977 4.621174 1.086221 8.710831 2.145684 2.699195 4.866479 4.066210 6.122691 6.233560 7.907577 7.957231 5.843710 4.290917 5.578428 0.000000 2.089147 4.207914 5.321242 6.633970 2.887577 2.200752 7.787260 5.468002 7.034275 7.860335 1.103443 6.834452 9.073852 8.392657 9.333206 3.292673 2.674506 3.091789 2.495526 4.590312 4.761093 6.406393 8.884147 0.000000 2.073351 4.178326 5.185770 6.448189 2.771163 2.203073 7.575524 5.345592 6.845781 7.660723 1.105101 6.675448 8.836892 8.176884 9.094448 2.578695 3.063267 2.584077 3.109286 4.441289 4.702157 6.251391 8.671290 1.809256 0.000000 8.557294 4.601759 3.407044 3.919043 4.937500 6.468434 3.423107 2.158489 5.347329 2.143561 7.191195 1.090447 4.627127 6.144563 5.839487 4.724983 4.649779 6.967689 6.902575 5.439684 2.444895 5.976396 2.488076 7.189347 7.047816 0.000000 10.623594 5.875282 4.639523 3.437365 7.127831 8.313612 2.173400 4.868367 3.892390 2.693287 9.621938 4.060086 1.088744 3.419405 2.145045 7.173282 7.406958 8.324183 8.471593 6.000822 5.927275 4.983014 2.447773 9.958760 9.711512 4.767566 0.000000 8.779029 4.933798 4.674262 3.432653 6.345821 6.788218 3.906911 5.879232 2.145986 5.336301 8.302478 6.144617 3.396821 1.087780 2.169733 6.710398 7.030746 6.407213 6.666413 4.317721 6.821182 2.473411 5.932987 8.878623 8.667145 7.218389 4.304385 0.000000 10.623904 6.187882 5.368263 3.915649 7.612324 8.437685 3.433206 6.157439 3.398603 4.630236 9.902538 5.839019 2.146075 2.169878 1.089040 7.814248 8.124264 8.210107 8.437040 5.905187 7.231502 4.296662 4.773687 10.384610 10.133708 6.765534 2.491242 2.474935 0.000000 0.975096 5.673944 6.945249 8.092906 4.487249 3.211189 9.370477 7.337227 8.188459 9.642540 2.001655 8.734293 10.541432 9.468865 10.584374 4.722366 4.702302 3.429863 3.458014 5.687589 6.750736 7.365778 10.697899 2.292633 2.422430 9.182114 11.503739 9.750044 11.574749 0.000000 1.2887198 0.2623962 0.2195911 -9.90574 -9.90373 -9.90244 -9.90123 -9.89813 -9.89666 -9.89544 -9.89245 -9.88614 -9.88236 -0.93997 -0.85213 -0.78657 -0.74117 -0.71587 -0.68427 -0.66830 -0.64397 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3.462754 6.207993 3.438471 4.662463 10.011225 5.889392 2.167261 2.190468 1.095612 8.085788 8.090264 8.388181 8.388350 6.005176 7.288819 4.323135 4.812971 10.332631 10.332763 6.816941 2.502958 2.519828 0.000000 0.990063 5.735756 7.025009 8.196831 4.555319 3.279939 9.504274 7.423253 8.306629 9.771270 2.030829 8.831413 10.678706 9.616529 10.737053 4.759972 4.758474 3.521280 3.522909 5.745729 6.801140 7.501619 10.835683 2.416150 2.413776 9.278886 11.650886 9.883932 11.744562 0.000000 1.2800551 0.2564533 0.2145299 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= 176 176 176 176 176 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 7260 NPrTT= 36945 LenC2= 6491 LenP2D= 21646. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 4.08D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 175 175 176 176 176 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -633.240031792989 -633.315510233712 -0.075478440723 -633.472767847198 -0.157257613485 -633.483697860644 -0.010930013446 -633.500314787635 -0.016616926991 -633.502481712255 -0.002166924620 -633.502517540418 -0.000035828163 -633.502526103661 -0.000008563243 -633.502568956216 -0.000042852555 -633.502569044329 -0.000000088113 -633.502569271153 -0.000000226823 -633.502569384278 -0.000000113125 -633.502569391545 -0.000000007267 -633.502569391960 -0.000000000415 -633.502569392012 -0.000000000052 -633.502569392015 -0.000000000003 -633.502569392 16 6.307364674186e+02 -3.283160076436e+03 1.114518894932e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772945. IVT= 117970 IEndB= 117970 NGot= 939524096 MDV= 806715932 LenX= 806715932 LenY= 806683091 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.74906239e-01 -3.69653125e-01 -1.51466418e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 8 7 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 1 1 0.006696410 0.019950176 -0.000456958 0.003948619 -0.011114993 -0.013289772 0.007705540 0.022016916 0.007399056 0.011542375 0.002116146 0.001208510 -0.009187578 0.003632098 0.010487222 -0.001487441 -0.003568522 0.003426097 -0.014595877 -0.007622954 -0.002007243 0.000399627 -0.009209872 -0.000635398 0.016798376 -0.008635217 0.001065639 -0.013451746 0.006151104 -0.000492838 -0.001522396 0.005761982 -0.001815880 0.010055962 -0.011112851 -0.000186840 0.002486639 -0.015458833 0.000272304 -0.012373737 0.010086418 -0.001023139 -0.004150782 0.016648446 -0.000208468 -0.001068225 0.000595304 0.000122561 0.001312126 0.003150279 -0.003473623 0.000655553 -0.004158455 -0.002263510 0.000526125 -0.004365654 -0.000952245 0.001138035 -0.000045432 0.001185012 0.005882994 -0.001582577 0.000322395 0.000992524 0.004892901 0.000789513 -0.005602787 -0.003197881 -0.000330915 -0.004994620 -0.006111860 0.003248518 -0.006276639 -0.006547855 -0.001300973 -0.000607615 -0.003825512 -0.000132661 -0.004429142 -0.002714372 -0.000409664 0.000970716 0.005266771 0.000038400 -0.004392987 0.001598105 -0.000298788 0.013029952 -0.002593806 -0.000286312 0.022016916 0.006935690 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -633.510169846703 -633.510637549770 -0.000467703067 -633.510640934647 -0.000003384876 -633.510641070525 -0.000000135879 -633.510608417607 0.000032652918 -633.510608800269 -0.000000382662 -633.510608709634 0.000000090635 -633.510608823919 -0.000000114285 -633.510608826836 -0.000000002917 -633.510608827150 -0.000000000314 -633.510608827211 -0.000000000061 -633.510608827208 0.000000000003 -633.510608827 12 6.302354875023e+02 -3.268089437450e+03 1.107258093341e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772945. IVT= 117970 IEndB= 117970 NGot= 939524096 MDV= 806715932 LenX= 806715932 LenY= 806683091 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 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 -18.765814 -14.011373 -9.955120 -9.942858 -9.939350 -9.909195 -9.907209 -9.906555 -9.903957 -9.900191 -9.899129 -9.897281 -9.894860 -9.887862 -9.883671 -0.931191 -0.857462 -0.779206 -0.734682 -0.717641 -0.682196 -0.663167 -0.641466 -0.611797 -0.560005 -0.555354 -0.537281 -0.524227 -0.480957 -0.466646 -0.449316 -0.442694 -0.439726 -0.416550 -0.413352 -0.389266 -0.380377 -0.376897 -0.360875 -0.349374 -0.345229 -0.343501 -0.329755 -0.321313 -0.314767 -0.290111 -0.286946 -0.286535 -0.284431 -0.262075 -0.225441 -0.213743 -0.212326 -0.156213 -0.054718 -0.031666 0.011010 0.027198 0.050142 0.060565 0.077827 0.096471 0.102536 0.114601 0.125677 0.129146 0.133268 0.138592 0.144787 0.146814 0.151492 0.162393 0.174234 0.184809 0.188509 0.193641 0.206447 0.208027 0.226032 0.226630 0.232103 0.240882 0.256926 0.258959 0.267168 0.280239 0.283168 0.285629 0.290934 0.305937 0.316688 0.320190 0.322050 0.338193 0.341241 0.354937 0.358802 0.363124 0.370836 0.376711 0.383720 0.392211 0.392920 0.399083 0.404141 0.412953 0.414174 0.422295 0.428936 0.432744 0.447759 0.453624 0.472539 0.473693 0.493313 0.506189 0.514800 0.547503 0.575372 0.580911 0.591719 0.625479 0.628395 0.642989 0.647983 0.649700 0.666210 0.694650 0.723071 0.749984 0.760746 0.779929 0.803255 0.820585 0.847709 0.886509 0.896898 0.935059 0.939226 0.952524 0.966575 0.971642 0.993404 1.009815 1.012108 1.028238 1.029122 1.052311 1.068902 1.101263 1.105746 1.115764 1.148613 1.171517 1.177295 1.210700 1.230118 1.266971 1.321084 1.343203 1.380425 1.445398 1.476820 1.534450 1.646633 22.273111 22.484798 22.488337 22.574293 22.580951 22.585157 22.633333 22.643320 22.671108 22.701013 22.732651 22.776509 22.801588 31.547554 41.474818 29.119160 22.046042 15.960400 15.955962 15.959133 15.953561 15.956625 15.953979 15.954621 15.955809 15.955762 15.954524 15.955617 15.954709 15.954498 2.546497 1.815834 1.503618 1.510170 1.517329 1.640277 1.624306 1.667750 1.613328 1.411610 1.501853 1.454677 1.466199 1.240419 1.582182 1.479320 0.904122 1.254019 1.380758 1.313308 1.085152 1.339111 1.296709 1.449705 1.416981 1.513215 0.965023 1.345321 1.334285 1.114949 1.549340 1.063406 1.499590 1.954964 1.114164 2.152489 1.307391 1.172328 1.425643 1.413175 1.420343 1.505879 1.407373 1.417993 1.605058 1.260324 1.148471 1.223760 1.213763 1.185424 1.233368 1.312154 1.130176 1.387624 1.697463 1.169801 1.489255 1.599772 1.515280 1.283734 1.432002 1.418702 1.711305 1.206361 1.670467 1.090438 1.192168 1.145922 1.450405 1.196713 1.352434 1.592334 1.068433 1.194114 1.277332 2.060064 1.313176 1.556845 2.070299 1.246577 1.696691 1.442344 1.752690 1.480599 2.141271 2.055592 1.557494 1.440731 1.875539 2.167132 2.163605 1.728322 1.500460 1.496317 2.449685 2.342045 2.021106 1.499551 2.291766 2.137359 1.528717 2.369053 2.441575 2.621974 1.524417 2.304213 2.296630 2.092209 2.706857 2.147657 2.765322 2.830157 2.571459 2.934450 2.503367 2.640016 2.046662 2.266933 2.365762 2.838400 3.242588 2.885916 2.883388 2.987855 3.027743 3.062238 2.931903 2.899797 2.959332 2.831346 2.484236 2.448057 2.851206 2.836946 2.645409 2.543009 2.720057 2.604925 2.684071 2.825538 2.716702 3.072191 2.687198 2.861546 2.996606 2.812115 2.895706 2.958830 3.841584 4.558374 57.412266 57.407357 57.406565 57.397910 57.399065 57.408329 57.405159 57.383150 57.402074 57.401229 57.399229 57.389938 57.376393 80.070318 105.852179 6.302354875023D+02 PT2036.300S 2018-01-29T06:23:29.000+01:00 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 O N 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 H H -0.442845 -0.399535 0.299465 0.155369 -0.350582 -0.414485 0.432484 -0.393162 -0.349094 -0.478031 -0.335992 -0.245471 -0.428922 -0.279389 -0.243990 0.211216 0.203333 0.218497 0.232775 0.278055 0.240517 0.197024 0.238389 0.195158 0.193571 0.222140 0.240747 0.229927 0.229460 0.343370 0.00000 -9.90920 -9.90721 -9.90655 -9.90396 -9.90019 -9.89913 -9.89728 -9.89486 -9.88786 -9.88367 -0.93119 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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 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13237 0.85948 0.94609 0.91771 0.97264 1.09788 1.36085 0.20933 0.41643 0.53808 1.15904 0.83127 0.80884 0.73646 0.94033 0.96805 1.22380 0.09987 0.17267 0.49223 1.17439 0.81394 0.76471 0.31696 0.85486 0.92860 0.78715 -0.08218 -0.07435 0.19731 1.17429 0.81382 0.74592 0.48889 0.90146 0.91038 0.80706 -0.13323 -0.11135 0.22551 1.17429 0.81431 0.72904 0.63025 0.79243 0.89453 0.95023 0.04120 0.12162 0.18441 1.17426 0.81421 0.72347 0.62708 0.85439 0.88062 0.93948 0.06224 0.14080 0.22179 1.17437 0.81383 0.75687 0.44410 0.91013 0.92670 0.76452 -0.29521 -0.14124 0.20585 1.17428 0.81416 0.74236 0.53906 0.92845 0.89781 0.81939 0.10947 0.08902 0.29535 1.17436 0.81403 0.74992 0.53328 0.92970 0.91651 0.77108 0.15064 0.04697 0.26649 1.17432 0.81409 0.74611 0.54601 0.93156 0.90341 0.79618 0.20982 0.09152 0.27029 1.17443 0.81425 0.74306 0.61377 0.80933 0.81182 0.95342 0.08114 0.10119 0.21221 1.17441 0.81410 0.75268 0.53649 0.91761 0.93801 0.74882 -0.03608 0.14479 0.24930 1.17438 0.81401 0.75304 0.55239 0.92437 0.93002 0.75694 0.13668 0.13398 0.25396 1.17440 0.81414 0.75211 0.53507 0.90947 0.93611 0.76207 -0.01142 0.15533 0.24939 1.17441 0.81416 0.75395 0.52554 0.92622 0.92415 0.75701 0.10780 0.01174 0.25017 0.51301 0.27841 0.51305 0.27843 0.51036 0.26153 0.51032 0.26130 0.50066 0.19342 0.51896 0.24388 0.52107 0.28757 0.51617 0.24998 0.51517 0.29490 0.51518 0.29499 0.51720 0.26569 0.51639 0.24821 0.51662 0.25892 0.51638 0.25807 0.48976 0.16426 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 O N 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 H H -0.450866 -0.432562 0.318605 0.177252 -0.332319 -0.438331 0.440077 -0.409342 -0.352976 -0.483317 -0.314614 -0.240128 -0.429778 -0.276673 -0.245164 0.208583 0.208520 0.228109 0.228380 0.305918 0.237164 0.191355 0.233854 0.189923 0.189829 0.217108 0.235404 0.224455 0.225552 0.345983 0.00000 1.11219415e+00 -3.17911047e-01 -7.81254541e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.8269 -0.8080 -0.0199 2.9402 -68.9942 -84.4991 -95.8381 -10.7626 -0.0731 0.0246 14.1163 -1.3886 -12.7276 -10.7626 -0.0731 0.0246 64.4986 0.2096 0.1717 -34.5445 -56.8763 -0.4619 4.1742 0.6178 0.0863 -0.0952 -3756.9957 -1075.1250 -123.9322 -318.5957 -1.9158 -47.5903 -0.6348 1.1793 -1.2949 -1099.8137 -926.3107 -242.8446 -0.2849 0.3936 -2.4542 0 -633.5106088 5.588E-9 2.893E-5 10.4950967,-1.0324223,-9.4626744,-8.0017627,-0.0543323,0.0182829 C01 [X(C13H15N1O1)] 1.1121941 -0.317911 -0.0078125 @ -0.000013658 -0.000016111 -0.000021826 0.000005436 0.000026682 -0.000065212 -0.000080172 -0.000040598 -0.000022082 -0.000025061 -0.000060549 0.000009120 0.000105618 -0.000007518 0.000044964 -0.000033331 -0.000011785 0.000022291 0.000088381 0.000037614 0.000007873 -0.000000423 0.000027210 0.000015341 0.000000730 0.000049560 0.000006819 -0.000006232 -0.000029903 -0.000008727 0.000032271 0.000034138 0.000001332 -0.000033262 -0.000030878 0.000001142 -0.000049775 0.000043162 -0.000001338 0.000073217 -0.000003694 -0.000002395 -0.000059253 -0.000058830 0.000000036 0.000012913 0.000014712 0.000001317 -0.000002148 0.000001910 -0.000003918 -0.000005259 0.000007822 -0.000001762 -0.000003405 -0.000005970 -0.000010566 0.000003763 0.000050602 0.000014739 -0.000008829 -0.000011489 -0.000004392 0.000007567 -0.000009872 0.000004193 -0.000010541 0.000012688 0.000002313 0.000001780 -0.000018762 -0.000003153 -0.000016206 -0.000013990 -0.000006106 0.000013441 0.000000513 0.000002006 0.000006613 -0.000015173 0.000000086 -0.000018626 0.000005586 -0.000000098 0.000010005 0.000021748 -0.000000320 0.000004448 0.000001176 0.000018324 186.14519999999993 AuxInfo=1/0/N:15,14,12,6,13,10,9,8,5,11,7,4,3,2,1/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3/rA:30ONC3C3CCC3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s3;s2;s5;s4;s3;s4;s7;s1s6;s8s10;s7;s9;s13s14;s5;s5;s6;s6;s2;s8;s9;s10;s11;s11;s12;s13;s14;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000246928 EM64L-G09RevD.01 29-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C13H15NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 186.14519999999993 0 1 AuxInfo=1/0/N:15,14,12,6,13,10,9,8,5,11,7,4,3,2,1/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3/rA:30ONC3C3CCC3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s3;s2;s5;s4;s3;s4;s7;s1s6;s8s10;s7;s9;s13s14;s5;s5;s6;s6;s2;s8;s9;s10;s11;s11;s12;s13;s14;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24824.inp" -scrdir="/scratch/" chk=000246928-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 000246928 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 16 14 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 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000109 0.000029 0.009927 0.002752 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.208189e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 897.0852143747 180 420 180 54 54 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 30 30 30 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 0 186.14519999999993 AuxInfo=1/0/N:15,14,12,6,13,10,9,8,5,11,7,4,3,2,1/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3/rA:30ONC3C3CCC3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s3;s2;s5;s4;s3;s4;s7;s1s6;s8s10;s7;s9;s13s14;s5;s5;s6;s6;s2;s8;s9;s10;s11;s11;s12;s13;s14;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.869048 0.000000 6.199128 1.392707 0.000000 7.308371 2.470533 1.458488 0.000000 3.800734 1.463575 2.517632 3.842327 0.000000 2.402683 2.467182 3.802731 4.918344 1.540525 0.000000 8.648785 3.779830 2.504546 1.450024 5.022128 6.246456 0.000000 6.719518 2.440361 1.412829 2.474537 2.928015 4.441228 2.844739 0.000000 7.353163 2.932993 2.538825 1.433201 4.394720 5.087465 2.475589 3.805626 0.000000 9.001113 4.268169 2.875493 2.499987 5.217107 6.631867 1.434266 2.457189 3.792750 0.000000 1.471644 3.834164 5.054930 6.302997 2.551041 1.531093 7.553734 5.392944 6.590695 7.754365 0.000000 8.140991 3.744215 2.468580 2.853912 4.351847 5.861928 2.446546 1.423841 4.286076 1.395444 6.800647 0.000000 9.782487 4.954034 3.811291 2.483941 6.298364 7.399123 1.434979 4.279642 2.822466 2.497003 8.784187 3.763948 0.000000 8.648706 4.331797 3.818447 2.471641 5.793748 6.440304 2.854186 4.945704 1.399030 4.288449 7.956457 5.126482 2.443360 0.000000 9.791934 5.181185 4.322409 2.864275 6.624481 7.489956 2.469651 5.139489 2.449394 3.778878 8.965932 4.916155 1.396190 1.428344 0.000000 4.124094 2.121413 2.831744 4.200727 1.112830 2.184467 5.230683 2.898877 4.908195 5.241088 2.792721 4.251199 6.556722 6.282098 7.003201 0.000000 4.122116 2.120764 2.833470 4.203767 1.112705 2.184072 5.234513 2.900077 4.910961 5.244589 2.789863 4.253525 6.561076 6.285584 7.007440 1.785078 0.000000 2.606311 2.722882 4.058759 5.003411 2.183715 1.107094 6.372761 4.854217 4.986006 6.887518 2.154105 6.237382 7.428963 6.274204 7.397826 2.537512 3.103070 0.000000 2.606410 2.719739 4.057546 5.002658 2.183435 1.107104 6.372900 4.853690 4.984573 6.887983 2.154042 6.237569 7.429336 6.273365 7.397822 3.103221 2.538665 1.785709 0.000000 4.803234 1.017232 2.087712 2.647456 2.129578 2.522759 4.085046 3.353712 2.567924 4.851351 4.038093 4.553067 5.045062 3.918997 4.991463 2.866845 2.871092 2.521702 2.522571 0.000000 6.199704 2.687525 2.177504 3.472491 2.578735 4.108900 3.937957 1.093588 4.707873 3.433629 4.786973 2.174817 5.372927 5.932849 6.213483 2.357524 2.356391 4.649667 4.648881 3.699307 0.000000 6.526429 2.635282 2.799496 2.206382 4.006776 4.391992 3.481521 4.199205 1.097013 4.698446 5.922260 4.963745 3.918791 2.141304 3.429063 4.631833 4.633208 4.200653 4.197657 1.929511 4.928289 0.000000 10.079856 5.363622 3.970945 3.487757 6.287168 7.718954 2.189778 3.454456 4.663406 1.095454 8.812677 2.173310 2.722964 4.916750 4.115168 6.263963 6.267776 7.974027 7.974867 5.931874 4.339964 5.642441 0.000000 2.137832 4.150262 5.244926 6.553107 2.804983 2.180350 7.723174 5.408338 6.963530 7.803096 1.111992 6.769979 8.999452 8.338857 9.273623 3.148294 2.582675 3.083831 2.507479 4.487708 4.702973 6.376276 8.829952 0.000000 2.137914 4.152493 5.245943 6.553845 2.805199 2.180573 7.723154 5.408714 6.964849 7.802657 1.111994 6.769683 8.999297 8.339806 9.273876 2.585951 3.144227 2.508074 3.083950 4.487500 4.703531 6.378616 8.829140 1.804009 0.000000 8.672482 4.612455 3.447962 3.949873 4.969699 6.509439 3.444221 2.174177 5.382198 2.163355 7.265928 1.096134 4.656294 6.197983 5.894333 4.731633 4.733437 6.952693 6.953110 5.496896 2.479013 6.043253 2.508846 7.139813 7.139188 0.000000 10.774765 5.915200 4.681824 3.470679 7.197955 8.378559 2.180406 4.902762 3.919248 2.706003 9.720148 4.094755 1.096807 3.442285 2.166920 7.386172 7.390790 8.439352 8.440111 6.086818 5.974015 5.015593 2.469757 9.890515 9.889979 4.802668 0.000000 8.898542 4.983458 4.702427 3.461495 6.413378 6.840313 3.949655 5.923286 2.165930 5.383914 8.371404 6.197196 3.433577 1.095473 2.191037 6.962220 6.965392 6.576908 6.575667 4.381828 6.863379 2.456432 5.994385 8.815335 8.816646 7.276055 4.345636 0.000000 10.788081 6.252522 5.418021 3.959855 7.703056 8.520036 3.462754 6.207993 3.438470 4.662463 10.011225 5.889391 2.167261 2.190468 1.095612 8.085788 8.090264 8.388180 8.388350 6.005175 7.288819 4.323134 4.812970 10.332630 10.332763 6.816941 2.502958 2.519829 0.000000 0.990062 5.735756 7.025008 8.196830 4.555319 3.279939 9.504274 7.423253 8.306629 9.771270 2.030828 8.831412 10.678706 9.616529 10.737052 4.759971 4.758473 3.521280 3.522908 5.745729 6.801139 7.501619 10.835683 2.416150 2.413776 9.278886 11.650886 9.883931 11.744561 0.000000 C13H15NO 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 0 186.14519999999993 AuxInfo=1/0/N:15,14,12,6,13,10,9,8,5,11,7,4,3,2,1/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3/rA:30ONC3C3CCC3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s3;s2;s5;s4;s3;s4;s7;s1s6;s8s10;s7;s9;s13s14;s5;s5;s6;s6;s2;s8;s9;s10;s11;s11;s12;s13;s14;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2800549 0.2564533 0.2145298 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= 7260 NPrTT= 36945 LenC2= 6491 LenP2D= 21646. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 4.08D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 175 175 175 176 176 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -633.257192825269 -633.324398534148 -0.067205708878 -633.472708165752 -0.148309631604 -633.483152897896 -0.010444732144 -633.508021583927 -0.024868686031 -633.510568132624 -0.002546548697 -633.510619167146 -0.000051034522 -633.510633833983 -0.000014666837 -633.510610974183 0.000022859800 -633.510610981867 -0.000000007684 -633.510611358156 -0.000000376289 -633.510611471129 -0.000000112973 -633.510611480270 -0.000000009141 -633.510611480570 -0.000000000300 -633.510611480701 -0.000000000131 -633.510611480703 -0.000000000002 -633.510611481 16 6.302354815308e+02 -3.268089361543e+03 1.107258054157e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=135773245. IVT= 118270 IEndB= 118270 NGot= 939524096 MDV= 806715632 LenX= 806715632 LenY= 806682791 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= 16290 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523612 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=135663864. 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 7.32D-15 1.08D-09 XBig12= 5.14D+02 1.48D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 7.32D-15 1.08D-09 XBig12= 1.45D+02 2.27D+00. 90 vectors produced by pass 2 Test12= 7.32D-15 1.08D-09 XBig12= 6.03D-01 9.99D-02. 90 vectors produced by pass 3 Test12= 7.32D-15 1.08D-09 XBig12= 2.12D-04 1.61D-03. 58 vectors produced by pass 4 Test12= 7.32D-15 1.08D-09 XBig12= 4.64D-08 1.91D-05. 9 vectors produced by pass 5 Test12= 7.32D-15 1.08D-09 XBig12= 4.01D-12 2.46D-07. 2 vectors produced by pass 6 Test12= 7.32D-15 1.08D-09 XBig12= 1.19D-15 3.23D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 429 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 156.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 218.339 12.282 179.524 -0.090 0.020 72.943 394.035 19.300 392.419 -0.332 0.099 113.659 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1459.300S 2018-01-29T06:29:48.000+01:00 -18.76581 -14.01137 -9.95512 -9.94286 -9.93935 -9.90919 -9.90721 -9.90655 -9.90396 -9.90019 -9.89913 -9.89728 -9.89486 -9.88786 -9.88367 -0.93119 -0.85746 -0.77921 -0.73468 -0.71764 -0.68220 -0.66317 -0.64147 -0.61180 -0.56001 -0.55535 -0.53728 -0.52423 -0.48096 -0.46665 -0.44932 -0.44269 -0.43973 -0.41655 -0.41335 -0.38927 -0.38038 -0.37690 -0.36088 -0.34937 -0.34523 -0.34350 -0.32976 -0.32131 -0.31477 -0.29011 -0.28695 -0.28653 -0.28443 -0.26207 -0.22544 -0.21374 -0.21233 -0.15621 -0.05472 -0.03167 0.01101 0.02720 0.05014 0.06057 0.07783 0.09647 0.10254 0.11460 0.12568 0.12915 0.13327 0.13859 0.14479 0.14681 0.15149 0.16239 0.17423 0.18481 0.18851 0.19364 0.20645 0.20803 0.22603 0.22663 0.23210 0.24089 0.25693 0.25896 0.26717 0.28024 0.28317 0.28563 0.29093 0.30594 0.31669 0.32019 0.32205 0.33819 0.34124 0.35494 0.35880 0.36312 0.37083 0.37671 0.38372 0.39221 0.39292 0.39908 0.40414 0.41295 0.41417 0.42230 0.42894 0.43274 0.44776 0.45363 0.47254 0.47369 0.49331 0.50619 0.51480 0.54750 0.57537 0.58091 0.59172 0.62548 0.62839 0.64299 0.64798 0.64970 0.66621 0.69465 0.72307 0.74998 0.76075 0.77993 0.80326 0.82058 0.84771 0.88651 0.89690 0.93506 0.93923 0.95252 0.96657 0.97164 0.99340 1.00982 1.01211 1.02824 1.02912 1.05231 1.06890 1.10127 1.10575 1.11576 1.14862 1.17152 1.17729 1.21070 1.23013 1.26697 1.32108 1.34320 1.38043 1.44540 1.47682 1.53445 1.64663 22.27311 22.48480 22.48834 22.57429 22.58095 22.58516 22.63333 22.64332 22.67111 22.70101 22.73265 22.77651 22.80159 31.54755 41.47482 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 O N 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 H H -0.450865 -0.432572 0.318646 0.177255 -0.332336 -0.438345 0.440062 -0.409350 -0.352987 -0.483310 -0.314601 -0.240127 -0.429771 -0.276673 -0.245172 0.208588 0.208525 0.228114 0.228386 0.305921 0.237164 0.191351 0.233850 0.189921 0.189827 0.217107 0.235400 0.224454 0.225553 0.345983 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 O N C C C C C C C C C C C C C -0.104882 -0.126651 0.318646 0.177255 0.084778 0.018155 0.440062 -0.172186 -0.161635 -0.249460 0.065147 -0.023020 -0.194371 -0.052219 -0.019619 0.00000 1.10795838e+00 3.32404625e-01 6.59166497e-03 2.18338692e+02 1.22815379e+01 1.79524348e+02 -9.04489650e-02 2.04866441e-02 7.29430581e+01 -15.1731 -8.1751 -0.0003 0.0005 0.0008 4.7467 31.0402 42.9786 62.4827 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.9270 42.5221 62.4678 80.7630 101.6763 134.3519 184.1749 194.8921 225.8387 249.5471 264.2982 288.1889 359.0624 419.7878 435.2559 470.7490 474.4061 500.9223 533.0705 570.1513 623.0229 645.4954 727.7452 737.0561 770.5289 781.3202 787.3020 794.3624 845.2747 865.4118 871.8970 893.1933 942.0879 963.5536 971.7992 983.5877 1008.8327 1027.8265 1041.8655 1071.4519 1093.5479 1131.8498 1137.1640 1156.6861 1178.5355 1186.5802 1192.4978 1219.2810 1233.9777 1266.4342 1270.6360 1284.7784 1286.1191 1324.4609 1351.6920 1379.9707 1412.0314 1415.3089 1419.3330 1447.3921 1451.8958 1473.8200 1483.7093 1487.8797 1505.1346 1542.5837 1592.5985 1597.9516 1630.3374 2918.1234 2933.2302 2953.5838 2980.1736 2994.7249 3060.5937 3110.3376 3120.1047 3123.2183 3138.8897 3145.1714 3159.7875 3163.9153 3570.4337 3596.6575 4.5867 1.9614 5.1716 2.4964 2.5203 2.5785 3.6783 4.1821 6.2269 1.4724 3.5167 1.0843 4.0316 2.6909 4.0853 5.2831 3.3510 6.0901 5.6053 3.0829 5.8732 3.0691 1.3226 5.3505 1.4850 5.3684 1.2491 1.6081 1.5614 4.5547 1.6979 1.1841 1.3863 1.3296 8.0058 1.3510 3.9359 2.7273 2.3750 2.4850 2.0289 1.5409 2.0798 1.5903 1.0971 1.1673 1.3275 1.3536 1.8185 1.6441 1.1449 1.1051 1.3750 1.9193 1.7419 1.7697 3.6233 2.6786 1.6566 2.4545 2.1133 1.0963 1.2881 1.7665 1.0942 3.0580 5.1081 7.1606 6.0655 1.0564 1.0549 1.1038 1.1067 1.0586 1.1049 1.0857 1.0875 1.0855 1.0939 1.0936 1.1002 1.0963 1.0665 1.0764 0.0026 0.0021 0.0119 0.0096 0.0154 0.0274 0.0735 0.0936 0.1871 0.0540 0.1447 0.0531 0.3062 0.2794 0.4560 0.6898 0.4444 0.9004 0.9385 0.5905 1.3432 0.7534 0.4127 1.7126 0.5195 1.9309 0.4562 0.5979 0.6573 2.0098 0.7605 0.5566 0.7249 0.7273 4.4546 0.7701 2.3601 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