Gaussian 09 GINC-KIMIK2072 CBGUSER 000086842 EM64L-G09RevD.01 16-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 190.13389999999993 0 1 AuxInfo=1/0/N:15,6,14,13,11,12,8,9,10,5,7,4,3,2,1/E:(5,6)(7,8)/CRV:1.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,14.1/rA:30OO1NCC3CC3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s2s3s4;s5;s5;s1;s8;s9;s11s12;s10;s14;s6;s6;s6;s8;s9;s10;s10;s11;s12;s13;s3;s3;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20055.inp" -scrdir="/scratch/" chk=000086842.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000086842 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 2 3 3 3 4 4 4 5 5 6 6 6 8 8 9 9 10 10 10 11 11 12 12 13 14 14 15 15 4 10 7 7 26 27 5 6 7 8 9 16 17 18 11 19 12 20 14 21 22 13 23 13 24 25 15 28 29 30 1.4324 1.4171 1.2301 1.3784 1.0148 1.0145 1.5242 1.5358 1.5357 1.3788 1.3789 1.0976 1.0968 1.0937 1.3948 1.0859 1.3948 1.0832 1.4926 1.0924 1.0941 1.3948 1.086 1.3949 1.0861 1.086 1.3376 1.0868 1.0847 1.0843 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 7 7 26 1 1 1 5 5 6 4 4 8 4 4 4 16 16 17 2 2 3 5 5 11 5 5 12 1 1 1 14 14 21 8 8 13 9 9 13 11 11 12 10 10 15 14 14 29 1 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 10 26 27 27 5 6 7 6 7 7 8 9 9 16 17 18 17 18 18 3 4 4 11 19 19 12 20 20 14 21 22 21 22 22 13 23 23 13 24 24 12 25 25 15 28 28 29 30 30 111.1174 122.6618 120.8076 116.5306 106.5614 106.4646 106.9437 115.9141 110.8159 109.6329 118.814 118.8245 122.3615 110.2556 111.4323 115.3479 106.6386 106.6366 106.0389 122.8652 122.8521 114.2826 118.8247 121.9424 119.2329 118.8099 123.8586 117.3236 108.7477 112.4113 113.0867 107.6649 105.9659 108.631 119.9949 120.0108 119.9943 120.0043 120.0378 119.9575 120.0047 119.9993 119.9959 123.949 117.3899 118.6603 120.3542 121.7188 117.927 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 4 4 4 26 26 27 27 1 1 6 6 7 7 1 1 1 5 5 5 7 7 7 1 1 5 5 6 6 4 4 9 9 4 4 8 8 5 5 19 19 5 5 20 20 1 1 21 21 22 22 8 8 23 23 9 9 24 24 10 10 28 28 1 1 1 1 1 1 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 4 4 4 10 10 10 7 7 7 7 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 14 14 13 13 13 13 13 13 13 13 15 15 15 15 5 6 7 14 21 22 2 4 2 4 8 9 8 9 8 9 16 17 18 16 17 18 16 17 18 2 3 2 3 2 3 11 19 11 19 12 20 12 20 13 23 13 23 13 24 13 24 15 28 15 28 15 28 12 25 12 25 11 25 11 25 29 30 29 30 -60.0005 64.2852 -178.5664 179.9954 -60.8868 62.5797 179.9606 -0.1236 0.0521 179.968 -55.993 123.9791 -174.2375 5.7347 60.0047 -120.0232 49.8633 168.0757 -70.9674 168.161 -73.6265 47.3304 -65.4825 52.73 173.6869 -4.3355 175.7486 -120.0959 59.9882 110.7046 -69.2113 179.9884 0.0182 0.0172 -179.9529 -179.9782 1.0703 -0.0071 -178.9585 -0.0168 179.9936 179.9542 -0.0354 -0.0035 -179.7631 179.0164 -0.7432 120.1373 -60.2029 -1.9107 177.7491 -118.0048 61.655 0.0067 179.9461 179.9963 -0.0642 0.0036 -179.9359 179.7634 -0.1761 179.8218 -0.2056 0.1661 -179.8614 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 154 180 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= 6815 LenP2D= 23076. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 7.99D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00189 0.00292 0.00392 0.00590 0.01006 0.01577 0.01724 0.01934 0.02004 0.02116 0.02151 0.02161 0.02171 0.02176 0.02206 0.02300 0.02324 0.02524 0.02917 0.02957 0.03790 0.05503 0.05709 0.06233 0.06661 0.07257 0.08151 0.10228 0.11412 0.13561 0.13893 0.15210 0.15815 0.15929 0.15971 0.15991 0.15997 0.16005 0.16012 0.16032 0.16059 0.16153 0.16288 0.18493 0.20412 0.21818 0.21990 0.22057 0.22158 0.23558 0.24965 0.26437 0.27351 0.28673 0.30340 0.32267 0.33678 0.34020 0.34223 0.34389 0.34450 0.34819 0.35198 0.35277 0.35283 0.35347 0.35419 0.35484 0.35610 0.36029 0.37375 0.38975 0.42603 0.43198 0.44931 0.45265 0.46641 0.46747 0.47105 0.48899 0.50790 0.53022 0.59021 0.89602 RFO step: Lambda=-7.54879164D-08. 1 2 3 0.00119640 0.00000100 0.00000000 0.00000069 0.00000006 0.00000006 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 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 2.81326 2.79953 2.39081 2.59375 1.93041 1.92488 2.91586 2.91471 2.96403 2.68164 2.67735 2.08619 2.08261 2.08562 2.66664 2.06998 2.67034 2.06750 2.84553 2.09252 2.09890 2.67260 2.07112 2.67037 2.07082 2.07073 2.56181 2.07723 2.07017 2.07341 2.01411 2.06904 2.08263 2.12862 1.92391 1.94123 1.83699 1.98914 1.87885 1.88583 2.08706 2.12174 2.07315 1.90929 1.91220 1.94977 1.88085 1.90664 1.90379 2.17287 2.10703 2.00325 2.10711 2.07667 2.09940 2.10362 2.09628 2.08316 1.87994 1.91862 1.90135 1.93767 1.92478 1.90117 2.09705 2.09104 2.09509 2.10038 2.08840 2.09439 2.08493 2.09954 2.09869 2.16861 2.01649 2.09789 2.12229 2.12319 2.03770 -1.21429 1.00956 3.04759 2.83238 -1.33745 0.74454 3.05428 -0.09684 -0.00720 3.12486 -0.50486 2.69080 -2.70190 0.49376 1.49001 -1.59751 0.79258 2.85082 -1.32070 2.98047 -1.24448 0.86719 -1.21538 0.84286 2.95453 -2.97610 0.17463 1.25501 -1.87744 -0.90064 2.25010 -3.10585 0.03479 -0.01682 3.12383 3.10250 -0.02221 0.01456 -3.11015 0.00804 -3.13875 -3.13259 0.00381 -0.00357 -3.13841 3.12127 -0.01358 2.16673 -0.99606 0.06533 -3.09746 -2.04355 1.07684 0.00322 3.13855 -3.13316 0.00217 -0.00544 -3.14078 3.12938 -0.00595 3.10439 -0.03316 -0.01507 3.13057 -0.00002 -0.00005 -0.00009 0.00007 0.00000 0.00001 -0.00002 0.00001 0.00003 0.00002 0.00000 0.00001 0.00004 0.00002 -0.00001 0.00000 0.00002 0.00000 0.00003 0.00001 -0.00002 0.00003 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00005 0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00004 0.00005 -0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00002 -0.00003 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00003 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00008 -0.00002 0.00002 0.00002 -0.00001 -0.00001 -0.00011 -0.00001 -0.00002 0.00000 -0.00002 -0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00006 0.00003 0.00000 -0.00001 0.00007 0.00004 -0.00005 -0.00014 0.00010 -0.00001 0.00013 -0.00014 0.00002 -0.00002 0.00009 -0.00004 0.00001 0.00003 -0.00007 0.00000 0.00004 -0.00003 -0.00001 -0.00002 0.00003 -0.00001 -0.00001 0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00002 0.00000 0.00002 -0.00002 0.00000 -0.00017 -0.00027 -0.00029 -0.00006 -0.00006 -0.00008 0.00033 0.00039 0.00006 0.00011 0.00071 0.00042 0.00071 0.00042 0.00074 0.00045 0.00042 0.00047 0.00042 0.00043 0.00048 0.00043 0.00046 0.00051 0.00046 -0.00003 -0.00008 -0.00013 -0.00018 -0.00001 -0.00007 -0.00020 -0.00017 0.00008 0.00011 0.00021 0.00020 -0.00008 -0.00009 -0.00002 0.00000 -0.00005 -0.00003 0.00002 0.00000 0.00003 0.00001 -0.00026 -0.00027 -0.00025 -0.00025 -0.00025 -0.00026 -0.00005 0.00005 -0.00006 0.00004 0.00005 -0.00005 0.00007 -0.00003 -0.00002 0.00006 -0.00001 0.00006 0.00004 -0.00001 -0.00005 0.00007 0.00001 0.00002 -0.00005 0.00006 0.00002 0.00003 0.00003 0.00004 0.00008 0.00004 -0.00002 0.00000 0.00004 -0.00002 0.00002 0.00003 -0.00006 0.00005 0.00001 -0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00010 0.00000 -0.00005 0.00007 -0.00003 -0.00013 0.00001 -0.00005 0.00031 -0.00008 -0.00006 0.00014 -0.00007 -0.00003 -0.00012 -0.00001 0.00003 -0.00001 0.00014 -0.00007 0.00000 0.00007 0.00005 0.00000 -0.00005 0.00003 -0.00009 0.00006 0.00002 -0.00003 0.00009 -0.00002 -0.00006 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00000 -0.00004 0.00002 0.00002 -0.00010 0.00007 0.00003 0.00004 -0.00003 -0.00001 -0.00002 -0.00021 -0.00037 -0.00090 -0.00092 -0.00088 -0.00028 -0.00015 -0.00060 -0.00046 0.00003 -0.00018 0.00028 0.00006 0.00020 -0.00002 0.00039 0.00034 0.00043 0.00020 0.00015 0.00024 0.00050 0.00045 0.00054 -0.00005 -0.00018 -0.00016 -0.00029 -0.00024 -0.00037 -0.00021 -0.00013 0.00001 0.00009 0.00012 0.00002 -0.00010 -0.00019 0.00007 -0.00012 -0.00002 -0.00021 0.00012 0.00009 0.00021 0.00018 -0.00145 -0.00129 -0.00142 -0.00125 -0.00137 -0.00121 -0.00005 -0.00021 0.00014 -0.00002 -0.00004 0.00012 -0.00001 0.00015 0.00022 0.00011 0.00005 -0.00006 0.00012 -0.00003 -0.00004 0.00009 0.00001 0.00001 -0.00016 0.00005 0.00000 0.00003 0.00001 0.00001 0.00007 0.00005 -0.00003 -0.00001 0.00002 0.00000 0.00005 0.00002 -0.00007 0.00004 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00016 0.00003 -0.00004 0.00006 0.00004 -0.00009 -0.00004 -0.00019 0.00041 -0.00010 0.00007 0.00000 -0.00005 -0.00006 -0.00003 -0.00005 0.00004 0.00002 0.00007 -0.00007 0.00003 0.00004 0.00003 -0.00002 -0.00002 0.00002 -0.00010 0.00009 0.00001 -0.00003 0.00009 -0.00001 -0.00004 -0.00001 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00000 -0.00004 0.00003 0.00001 -0.00012 0.00009 0.00003 0.00006 -0.00005 -0.00001 -0.00019 -0.00048 -0.00066 -0.00095 -0.00098 -0.00096 0.00005 0.00024 -0.00054 -0.00035 0.00074 0.00023 0.00098 0.00047 0.00094 0.00043 0.00080 0.00080 0.00085 0.00063 0.00063 0.00067 0.00096 0.00096 0.00100 -0.00008 -0.00026 -0.00029 -0.00047 -0.00026 -0.00044 -0.00041 -0.00030 0.00009 0.00020 0.00033 0.00022 -0.00018 -0.00029 0.00005 -0.00013 -0.00006 -0.00024 0.00013 0.00009 0.00023 0.00019 -0.00171 -0.00156 -0.00167 -0.00151 -0.00162 -0.00146 -0.00010 -0.00016 0.00008 0.00002 0.00001 0.00007 0.00006 0.00011 0.00020 0.00016 0.00004 0.00000 2.81338 2.79950 2.39077 2.59385 1.93042 1.92489 2.91570 2.91475 2.96403 2.68167 2.67736 2.08621 2.08268 2.08567 2.66662 2.06998 2.67036 2.06750 2.84558 2.09254 2.09883 2.67265 2.07113 2.67037 2.07083 2.07072 2.56182 2.07722 2.07016 2.07342 2.01428 2.06906 2.08259 2.12867 1.92395 1.94114 1.83695 1.98896 1.87925 1.88573 2.08713 2.12174 2.07311 1.90924 1.91217 1.94972 1.88089 1.90666 1.90386 2.17280 2.10706 2.00329 2.10714 2.07666 2.09938 2.10364 2.09617 2.08325 1.87994 1.91859 1.90145 1.93765 1.92474 1.90116 2.09707 2.09102 2.09509 2.10040 2.08838 2.09438 2.08489 2.09957 2.09870 2.16849 2.01658 2.09793 2.12235 2.12314 2.03769 -1.21448 1.00908 3.04693 2.83143 -1.33844 0.74358 3.05433 -0.09660 -0.00774 3.12451 -0.50412 2.69104 -2.70092 0.49424 1.49095 -1.59709 0.79339 2.85162 -1.31985 2.98110 -1.24385 0.86786 -1.21442 0.84382 2.95553 -2.97618 0.17437 1.25472 -1.87792 -0.90089 2.24966 -3.10625 0.03450 -0.01673 3.12403 3.10283 -0.02198 0.01437 -3.11043 0.00809 -3.13888 -3.13265 0.00357 -0.00343 -3.13832 3.12150 -0.01339 2.16502 -0.99762 0.06367 -3.09897 -2.04517 1.07537 0.00312 3.13839 -3.13309 0.00219 -0.00543 -3.14071 3.12944 -0.00584 3.10459 -0.03299 -0.01503 3.13057 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000090 0.000017 0.005451 0.001197 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.333056e-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 1 1 2 3 3 3 4 4 4 5 5 6 6 6 8 8 9 9 10 10 10 11 11 12 12 13 14 14 15 15 4 10 7 7 26 27 5 6 7 8 9 16 17 18 11 19 12 20 14 21 22 13 23 13 24 25 15 28 29 30 1.4887 1.4814 1.2652 1.3726 1.0215 1.0186 1.543 1.5424 1.5685 1.4191 1.4168 1.104 1.1021 1.1037 1.4111 1.0954 1.4131 1.0941 1.5058 1.1073 1.1107 1.4143 1.096 1.4131 1.0958 1.0958 1.3557 1.0992 1.0955 1.0972 -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 = 0.0|-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 4 7 7 26 1 1 1 5 5 6 4 4 8 4 4 4 16 16 17 2 2 3 5 5 11 5 5 12 1 1 1 14 14 21 8 8 13 9 9 13 11 11 12 10 10 15 14 14 29 1 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 10 26 27 27 5 6 7 6 7 7 8 9 9 16 17 18 17 18 18 3 4 4 11 19 19 12 20 20 14 21 22 21 22 22 13 23 23 13 24 24 12 25 25 15 28 28 29 30 30 115.4001 118.547 119.3262 121.9608 110.2321 111.2245 105.2517 113.9695 107.6499 108.0499 119.5798 121.5665 118.7829 109.3944 109.561 111.7136 107.7648 109.2423 109.079 124.4961 120.724 114.7776 120.7286 118.9847 120.2867 120.5287 120.1078 119.3564 107.7123 109.929 108.9396 111.0201 110.2819 108.9288 120.1521 119.8076 120.0397 120.3429 119.6564 119.9995 119.458 120.295 120.246 124.2521 115.5363 120.2005 121.5981 121.6497 116.7518 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 4 4 4 26 26 27 27 1 1 6 6 7 7 1 1 1 5 5 5 7 7 7 1 1 5 5 6 6 4 4 9 9 4 4 8 8 5 5 19 19 5 5 20 20 1 1 21 21 22 22 8 8 23 23 9 9 24 24 10 10 28 1 1 1 1 1 1 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 4 4 4 10 10 10 7 7 7 7 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 14 14 13 13 13 13 13 13 13 13 15 15 15 5 6 7 14 21 22 2 4 2 4 8 9 8 9 8 9 16 17 18 16 17 18 16 17 18 2 3 2 3 2 3 11 19 11 19 12 20 12 20 13 23 13 23 13 24 13 24 15 28 15 28 15 28 12 25 12 25 11 25 11 25 29 30 29 -69.5735 57.8433 174.614 162.2835 -76.6303 42.6592 174.9975 -5.5486 -0.4127 179.0412 -28.9263 154.1716 -154.8074 28.2905 85.3712 -91.5308 45.4117 163.3399 -75.6706 170.7685 -71.3033 49.6863 -69.6359 48.2923 169.2818 -170.5181 10.0055 71.9068 -107.5696 -51.6026 128.921 -177.952 1.9936 -0.9635 178.9821 177.7601 -1.2724 0.834 -178.1984 0.4609 -179.8371 -179.484 0.2181 -0.2043 -179.8178 178.8354 -0.7781 124.1445 -57.0703 3.7433 -177.4716 -117.087 61.6982 0.1843 179.8255 -179.5171 0.1241 -0.3118 -179.9532 179.3003 -0.341 177.8682 -1.8998 -0.8635 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 190.13389999999993 AuxInfo=1/0/N:15,6,14,13,11,12,8,9,10,5,7,4,3,2,1/E:(5,6)(7,8)/CRV:1.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,14.1/rA:30OO1NCC3CC3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s2s3s4;s5;s5;s1;s8;s9;s11s12;s10;s14;s6;s6;s6;s8;s9;s10;s10;s11;s12;s13;s3;s3;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.643538 0.000000 3.638757 2.292067 0.000000 1.432413 2.433324 2.449379 0.000000 2.370603 3.479578 2.968109 1.524230 0.000000 2.378518 3.407360 3.039367 1.535763 2.593812 0.000000 2.385853 1.230115 1.378430 1.535689 2.518979 2.510330 0.000000 2.869503 3.685497 3.547119 2.500066 1.378835 3.855873 3.043632 0.000000 3.456064 4.675157 3.649611 2.500217 1.378855 2.868338 3.568461 2.416135 0.000000 1.417133 4.059208 4.786003 2.350053 2.757353 2.807705 3.674647 3.308450 3.449678 0.000000 4.174190 5.016914 4.591358 3.781816 2.387687 4.979202 4.340288 1.394783 2.789935 4.332897 0.000000 4.597085 5.783041 4.671062 3.781862 2.387575 4.260510 4.723174 2.789663 1.394844 4.441505 2.416038 0.000000 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0.000000 3.791612 5.017591 3.833554 2.752037 2.176877 2.498456 3.854179 3.414817 1.083188 3.709387 3.872181 2.122716 3.378739 5.180334 5.990390 3.573254 2.415962 2.188279 4.326094 0.000000 2.093329 4.568664 5.037368 2.648259 3.198764 2.457853 4.055059 4.064569 3.546350 1.092402 5.038968 4.630958 5.277589 2.100212 2.572304 2.641050 3.493968 1.972789 4.347379 3.481221 0.000000 2.102686 4.588008 5.014054 2.672063 2.426793 3.302210 4.058548 2.796726 2.948233 1.094101 3.549908 3.670235 3.927541 2.079287 3.144595 3.845646 4.217367 3.005057 3.141335 3.406734 1.775969 0.000000 4.875149 5.538022 5.320889 4.652539 3.374870 5.954031 5.042288 2.154061 3.875917 5.065527 1.085982 3.400115 2.153924 5.802199 7.093469 6.794192 6.300469 6.126957 2.468256 4.958081 5.881257 4.281745 0.000000 5.511587 6.736541 5.441518 4.653082 3.375076 4.862889 5.620627 3.875742 2.154488 5.232313 3.399946 1.086085 2.153692 6.526807 7.440651 5.948741 4.783881 4.501451 4.961530 2.435839 5.253319 4.460951 4.296598 0.000000 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5.834410 6.620306 6.416328 6.868775 3.481632 7.294919 7.695705 7.889357 2.105267 1.084658 5.560504 6.926067 5.566313 6.199425 7.046077 3.653795 4.042518 7.731478 8.396930 8.708612 8.233175 8.701551 2.407098 0.000000 3.751619 6.096920 7.111198 4.779737 5.448876 4.554013 5.955362 6.054843 5.874694 2.759408 6.989138 6.833509 7.339266 2.118960 1.084274 4.268978 5.592659 4.098765 6.088721 5.801201 2.373244 3.459584 7.657583 7.406424 8.220123 7.273924 7.972755 3.069082 1.858425 0.000000 0.6999041 0.5121437 0.3751148 -9.93037 -9.91598 -9.91042 -9.90952 -9.90905 -9.90835 -9.90476 -9.89561 -9.89487 -9.88578 -0.97365 -0.95059 -0.83274 -0.79913 -0.73506 -0.70416 -0.69151 -0.67385 -0.62758 -0.59077 -0.55982 -0.55487 -0.52158 -0.50160 -0.49203 -0.48468 -0.44112 -0.43406 -0.42863 -0.41574 -0.40379 -0.39997 -0.38854 -0.38540 -0.36376 -0.35587 -0.34565 -0.34002 -0.33733 -0.32813 -0.31626 -0.30963 -0.30458 -0.26008 -0.24426 -0.23955 -0.23018 -0.22570 -0.20488 -0.19797 -0.04757 -0.04565 -0.01869 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6.971359 0.000000 3.561536 2.592596 1.018603 3.426455 4.267745 4.429237 2.071467 4.532899 5.265690 5.032418 5.687659 6.286590 6.475528 5.557072 6.514850 4.392047 4.591751 5.428245 4.166858 5.496842 5.515532 5.571873 6.192786 7.147903 7.442614 1.784003 0.000000 2.712958 6.141933 4.588146 4.018965 4.235263 5.005386 4.913570 3.654812 5.523157 2.214213 4.602771 6.192736 5.809190 1.099222 2.131965 5.132232 6.001793 5.000411 2.821493 6.213192 3.122476 2.584744 4.672082 7.237936 6.645267 3.707383 5.443323 0.000000 4.410853 7.989747 6.341669 5.836200 6.383420 6.382558 6.753511 6.047910 7.594436 3.528936 6.999641 8.374213 8.115086 2.143395 1.095485 6.159820 7.474368 6.244801 5.279666 8.102571 3.761349 4.150571 7.062636 9.354895 8.935652 5.374018 7.135403 2.482679 0.000000 3.865933 7.310899 6.043203 5.115383 5.894172 5.231157 6.177070 5.979383 6.955357 2.796427 7.072026 7.916537 7.972375 2.145373 1.097202 4.868769 6.324082 4.989765 5.441885 7.235787 2.472186 3.539294 7.410256 8.801469 8.886664 5.212301 6.911641 3.117910 1.867087 0.000000 0.7109920 0.4661506 0.3504673 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= 177 177 177 177 177 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 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 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= 6784 LenP2D= 22831. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 9.86D-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= 178 178 178 178 178 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -670.226408601274 -670.195114473102 0.031294128172 -670.418285740145 -0.223171267043 -670.409825230902 0.008460509243 -670.523280616408 -0.113455385507 -670.548094151106 -0.024813534698 -670.548762827375 -0.000668676269 -670.548927521132 -0.000164693757 -670.548937400173 -0.000009879041 -670.548896713031 0.000040687142 -670.548896214479 0.000000498551 -670.548897136844 -0.000000922365 -670.548897181881 -0.000000045037 -670.548897208207 -0.000000026326 -670.548897209509 -0.000000001302 -670.548897209545 -0.000000000035 -670.548897209584 -0.000000000039 -670.548897210 17 6.682925820648e+02 -3.570019135749e+03 1.228126912349e+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= 402653184 MDV= 269845020 LenX= 269845020 LenY= 269812179 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. -1.52451337e+00 5.42484144e-01 -1.33093283e+00 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 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.015270074 -0.014228659 0.026297799 0.023147203 -0.017485843 0.029445162 -0.008870745 -0.003153110 -0.008091196 -0.002065861 0.005862689 -0.013577407 0.020808734 -0.032703490 -0.021183141 -0.009255228 -0.013818795 -0.014001919 -0.014664566 0.006076176 -0.014631679 -0.007719775 0.005614757 0.023107386 -0.018524308 0.010846579 -0.013627827 0.021999482 0.028316937 0.002628999 -0.001183960 0.001944937 0.011975489 -0.008752931 0.006596383 -0.008067625 -0.011148431 0.009202041 0.000090962 -0.002852342 -0.004042723 0.007061457 0.010057021 0.004732602 -0.002477119 0.003078956 -0.002688849 0.004624520 -0.003617588 -0.003833841 -0.003652787 -0.001198368 0.006294029 0.000594473 0.005897323 -0.004088222 0.002126903 0.005752810 -0.003717931 -0.004777736 0.000660522 0.000233537 -0.009753439 -0.013529830 0.003091800 -0.001039049 -0.001919138 0.001570437 0.006233579 -0.003668334 0.002992352 -0.005052864 -0.005285922 0.004173059 0.001027808 -0.002080883 0.004606394 -0.001380722 0.003133023 -0.003510125 0.004598971 -0.003236540 -0.001626870 0.008155151 0.006906082 0.003964131 0.001620241 0.002863521 -0.001220384 -0.008274388 0.032703490 0.010741189 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -670.583715611673 -670.583736405429 -0.000020793756 -670.583735020231 0.000001385198 -670.583736691642 -0.000001671411 -670.583736724969 -0.000000033327 -670.583736736399 -0.000000011430 -670.583736736914 -0.000000000515 -670.583736736948 -0.000000000035 -670.583736736939 0.000000000010 -670.583736737 9 6.671961130611e+02 -3.526934788271e+03 1.207343763339e+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= 402653184 MDV= 269845020 LenX= 269845020 LenY= 269812179 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. (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 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 -18.775462 -18.728451 -14.013877 -9.999399 -9.975764 -9.953939 -9.918164 -9.917815 -9.907772 -9.907609 -9.907382 -9.906919 -9.905690 -9.905426 -9.891625 -0.950537 -0.932458 -0.822353 -0.779535 -0.732588 -0.705381 -0.675736 -0.662166 -0.627557 -0.584554 -0.548429 -0.544581 -0.514669 -0.504370 -0.488379 -0.466467 -0.451869 -0.434256 -0.417384 -0.411444 -0.399220 -0.390496 -0.381218 -0.374397 -0.364015 -0.355755 -0.346428 -0.335881 -0.323694 -0.322047 -0.318385 -0.308909 -0.299889 -0.277934 -0.248174 -0.231173 -0.227546 -0.223178 -0.215982 -0.197338 -0.052017 -0.038734 -0.038483 -0.009419 0.056339 0.082557 0.086284 0.089702 0.093513 0.103756 0.112564 0.124381 0.124974 0.130554 0.133167 0.138919 0.144127 0.154755 0.159943 0.166189 0.170224 0.176955 0.189101 0.201316 0.206770 0.222049 0.228693 0.234663 0.257130 0.260684 0.265158 0.271426 0.275197 0.285062 0.295202 0.297326 0.302257 0.313445 0.325710 0.332290 0.335408 0.343051 0.350978 0.362720 0.369758 0.373885 0.386533 0.394804 0.399672 0.405918 0.413092 0.419052 0.430023 0.431875 0.445670 0.455383 0.473816 0.488182 0.498470 0.508999 0.517894 0.529099 0.541279 0.547819 0.559480 0.569069 0.585640 0.604267 0.621379 0.632869 0.656694 0.677714 0.717777 0.739116 0.766783 0.796909 0.824655 0.840917 0.847391 0.854723 0.879254 0.904514 0.922793 0.931512 0.933901 0.942282 0.964474 0.995715 1.028814 1.031709 1.049591 1.065787 1.095569 1.105026 1.126440 1.136511 1.160721 1.174235 1.190778 1.198142 1.221459 1.238498 1.282249 1.325207 1.346625 1.394537 1.423844 1.505353 1.730317 1.807146 22.304125 22.385353 22.484365 22.554850 22.558279 22.571448 22.606189 22.639946 22.676177 22.684347 22.693698 22.784271 31.464155 41.569046 41.577133 29.117388 29.117553 22.045421 15.957112 15.959212 15.958515 15.954631 15.956400 15.955727 15.956935 15.955862 15.955836 15.954471 15.954482 15.955317 2.366554 2.568933 2.148757 1.510316 1.545292 1.648109 1.599612 1.597772 1.542778 1.625014 1.556828 1.471941 1.385606 1.496812 1.316209 1.240472 1.471147 1.145883 1.335302 1.292343 1.264290 1.248823 1.411563 1.183074 1.295921 1.793581 1.456635 1.412338 1.229851 1.300457 1.338801 1.497842 1.437517 1.992879 1.255238 1.697021 1.207343 1.526208 2.155214 2.272921 1.489914 1.383385 1.512872 2.076663 1.814461 1.214757 1.684155 1.428611 1.487622 1.394213 1.202952 1.352215 1.294869 1.264172 1.233864 1.221178 1.252411 1.328954 1.361479 1.332228 1.663304 1.301358 1.540304 1.324387 1.198610 1.133932 1.236982 1.270571 1.299441 1.423034 1.374555 1.383256 1.291260 1.464646 1.454485 1.390072 1.491050 1.459579 1.677022 1.806334 1.695475 1.867016 1.561860 1.979588 1.603845 1.788861 2.236180 1.734757 1.640199 1.761566 1.799149 1.650679 2.331125 1.824611 1.973530 2.061483 2.492510 2.047743 2.523589 1.972279 2.155396 2.218335 2.343700 2.144890 2.170416 1.902772 2.267971 2.263453 3.300199 1.888013 2.274949 1.930188 2.820798 2.473395 2.504764 2.668532 2.876576 2.592121 2.966894 2.740104 2.790494 3.008070 2.889440 3.020812 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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 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 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 0.85938 0.93465 0.94797 1.11492 1.09556 1.20138 0.32044 0.30707 0.43892 1.13251 0.85919 0.97221 0.85692 1.04244 1.17959 1.15731 0.31284 0.36501 0.38583 1.15912 0.83128 0.82767 0.72285 1.08538 1.03126 1.02743 0.36953 0.27236 0.27630 1.17450 0.81376 0.74250 0.54789 0.77502 0.87460 0.85485 0.01613 0.04450 0.03598 1.17440 0.81391 0.75359 0.42243 0.86623 0.81009 0.90626 -0.06846 0.10033 -0.16698 1.17421 0.81429 0.72374 0.72263 0.93412 0.93377 0.85767 0.25337 0.21850 0.14463 1.17458 0.81399 0.79004 0.25619 0.78684 0.86641 0.81358 0.11360 0.13432 0.08077 1.17437 0.81402 0.75126 0.54516 0.89125 0.81886 0.90606 0.13914 0.16605 0.14590 1.17438 0.81402 0.75212 0.56560 0.87371 0.82063 0.91968 0.06002 0.17106 0.20665 1.17440 0.81414 0.74674 0.65335 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0.240135 0.263468 0.220855 0.247280 0.237191 0.210758 0.220708 0.225459 0.225752 0.228936 0.363449 0.327182 0.229372 0.220922 0.219884 0.00000 8.86871765e-01 9.87430736e-01 4.96079180e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.2542 2.5098 1.2609 3.6014 -84.7476 -94.5796 -80.6877 -7.7056 -0.2716 -5.4420 1.9240 -7.9080 5.9840 -7.7056 -0.2716 -5.4420 36.1004 -4.5695 58.1604 24.7180 36.1924 12.4914 11.6846 0.1843 55.7773 4.4490 -2329.4936 -1441.4053 -701.9122 -15.1430 -138.2675 -73.0416 -215.2169 -143.6568 -104.2469 -644.8644 -492.4536 -330.7821 -28.0471 -78.2924 -1.5858 0 -670.5837367 4.809E-9 2.854E-5 1.4304517,-5.879373,4.4489213,-5.7288914,-0.2019242,-4.0460038 C01 [X(C12H15N1O2)] 0.8868718 0.9874307 0.4960792 @ 0.000010092 0.000044937 -0.000052632 0.000072311 0.000029947 0.000047314 0.000052398 -0.000025986 0.000039614 -0.000014492 0.000006686 0.000076426 0.000026365 -0.000047346 -0.000056319 -0.000004756 0.000040360 -0.000016870 -0.000096664 -0.000034155 -0.000113128 -0.000017481 0.000013654 0.000013663 -0.000010091 0.000004949 0.000003517 -0.000042077 -0.000055602 0.000008228 0.000048935 -0.000002824 0.000015314 -0.000005756 0.000014119 0.000024731 -0.000034343 0.000024234 -0.000014829 -0.000009929 0.000013524 0.000032814 0.000005263 -0.000017477 0.000001041 0.000002692 -0.000006374 0.000001277 -0.000036402 -0.000024805 -0.000005021 0.000007160 0.000021254 -0.000000956 0.000006633 0.000009895 0.000001059 0.000017710 0.000009802 -0.000001457 0.000003715 0.000009849 -0.000012630 0.000016148 -0.000011362 0.000006390 0.000001503 -0.000006926 0.000010230 -0.000004030 0.000001131 0.000000389 0.000000555 -0.000005698 0.000009602 0.000002615 -0.000007222 0.000000206 -0.000013547 -0.000004435 0.000001910 0.000003682 0.000011536 -0.000005757 0.000008745 -0.000004545 -0.000006548 0.000003046 -0.000001119 -0.000007580 190.13389999999993 AuxInfo=1/0/N:15,6,14,13,11,12,8,9,10,5,7,4,3,2,1/E:(5,6)(7,8)/CRV:1.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,14.1/rA:30OO1NCC3CC3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s2s3s4;s5;s5;s1;s8;s9;s11s12;s10;s14;s6;s6;s6;s8;s9;s10;s10;s11;s12;s13;s3;s3;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2125 CBGUSER 000086842 EM64L-G09RevD.01 17-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C12H15NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 190.13389999999993 0 1 AuxInfo=1/0/N:15,6,14,13,11,12,8,9,10,5,7,4,3,2,1/E:(5,6)(7,8)/CRV:1.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,14.1/rA:30OO1NCC3CC3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s2s3s4;s5;s5;s1;s8;s9;s11s12;s10;s14;s6;s6;s6;s8;s9;s10;s10;s11;s12;s13;s3;s3;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13596.inp" -scrdir="/scratch/" chk=000086842-Freq.chk nprocshared=8 mem=31GB #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 000086842 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000210 0.000061 0.099958 0.031616 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.345073e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 981.8112231289 180 420 180 55 55 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 0 190.13389999999993 AuxInfo=1/0/N:15,6,14,13,11,12,8,9,10,5,7,4,3,2,1/E:(5,6)(7,8)/CRV:1.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,14.1/rA:30OO1NCC3CC3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s2s3s4;s5;s5;s1;s8;s9;s11s12;s10;s14;s6;s6;s6;s8;s9;s10;s10;s11;s12;s13;s3;s3;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.622290 0.000000 2.553150 2.334839 0.000000 1.488714 2.467485 2.479635 0.000000 2.487153 3.090063 3.411976 1.543009 0.000000 2.501560 2.933122 3.587878 1.542396 2.587191 0.000000 2.430012 1.265160 1.372555 1.568496 2.511706 2.517607 0.000000 2.839907 4.039360 3.731337 2.560541 1.419064 3.859367 3.294346 0.000000 3.779058 3.465692 4.519437 2.583989 1.416792 2.987121 3.377369 2.440725 0.000000 1.481447 4.915335 4.030257 2.510568 3.098124 3.000999 3.814228 3.321389 4.206805 0.000000 4.230254 5.053963 4.992130 3.865990 2.459967 5.017628 4.521881 1.411127 2.822505 4.513213 0.000000 4.911048 4.606818 5.605270 3.881416 2.457246 4.382549 4.581911 2.818046 1.413081 5.200893 2.441867 0.000000 5.098354 5.297840 5.810079 4.388872 2.846635 5.234165 5.058870 2.448748 2.451761 5.333060 1.414281 1.413097 0.000000 2.412351 6.029230 4.640475 3.766672 4.242621 4.451403 4.818598 4.016478 5.464130 1.505788 5.088919 6.296217 6.141839 0.000000 3.523923 7.113941 5.652997 4.896839 5.520414 5.331107 5.910065 5.367444 6.688729 2.530425 6.409875 7.552896 7.435428 1.355653 0.000000 2.640767 3.312313 3.613980 2.174531 3.521523 1.103965 2.821964 4.665489 4.075688 3.137049 5.926149 5.474551 6.269036 4.446065 5.112618 0.000000 3.430679 2.543159 3.909886 2.175265 2.927496 1.102069 2.643679 4.317846 2.905319 4.069869 5.336604 4.274599 5.324881 5.517739 6.429014 1.782054 0.000000 2.910541 3.931490 4.526446 2.203777 2.795081 1.103662 3.495389 4.001323 2.986169 2.860512 5.014980 4.249931 5.121423 4.359082 5.167623 1.799970 1.796602 0.000000 2.468321 4.313532 3.366694 2.738845 2.172577 4.179409 3.335963 1.095389 3.430302 3.017471 2.179511 3.913388 3.442910 3.362878 4.707488 4.776728 4.797897 4.414209 0.000000 4.158556 3.319119 4.795379 2.797807 2.181610 2.646716 3.493350 3.436916 1.094074 4.597417 3.916354 2.170170 3.437309 5.992231 7.123105 3.721846 2.238577 2.653017 4.339451 0.000000 2.130522 5.203017 4.539364 2.912387 3.743991 2.824465 4.210969 4.253523 4.655462 1.107313 5.436873 5.758415 6.096127 2.165572 2.668327 2.702843 3.918671 2.540504 4.066087 4.808703 0.000000 2.120482 5.098367 4.557244 2.643327 2.665907 3.132251 4.119010 2.822875 3.585967 1.110692 3.800480 4.398346 4.492086 2.158823 3.232158 3.596677 4.094469 2.732211 2.803649 4.086747 1.804913 0.000000 4.853012 5.919051 5.557718 4.734679 3.449691 5.979600 5.310056 2.174869 3.918473 5.067284 1.095991 3.437013 2.180204 5.350093 6.627902 6.823570 6.366177 5.978115 2.508374 5.012296 6.074022 4.398451 0.000000 5.884793 5.227899 6.514406 4.757030 3.446164 5.013555 5.399811 3.913829 2.174863 6.130249 3.436766 1.095830 2.178572 7.287098 8.506177 6.115850 4.728946 4.809892 5.009134 2.491690 6.581657 5.299607 4.345523 0.000000 6.159603 6.286268 6.826252 5.484585 3.942415 6.299297 6.110508 3.442847 3.445094 6.325784 2.182766 2.181177 1.095782 7.045449 8.316260 7.346511 6.346958 6.134412 4.350434 4.341029 7.098591 5.434116 2.515706 2.512972 0.000000 2.041871 3.224720 1.021529 2.574910 3.539040 3.752779 2.065794 3.642857 4.824493 3.422817 4.965872 5.887827 5.953780 3.785668 4.748466 3.689748 4.327866 4.551423 3.030476 5.205468 4.005828 4.082722 5.424015 6.871594 6.971359 0.000000 3.561536 2.592596 1.018603 3.426454 4.267745 4.429236 2.071466 4.532898 5.265689 5.032417 5.687658 6.286589 6.475527 5.557072 6.514850 4.392047 4.591751 5.428244 4.166858 5.496841 5.515532 5.571873 6.192786 7.147902 7.442614 1.784002 0.000000 2.712957 6.141932 4.588146 4.018965 4.235263 5.005386 4.913569 3.654812 5.523157 2.214213 4.602772 6.192735 5.809190 1.099222 2.131964 5.132232 6.001793 5.000410 2.821493 6.213192 3.122475 2.584744 4.672081 7.237936 6.645267 3.707384 5.443323 0.000000 4.410853 7.989746 6.341669 5.836200 6.383419 6.382558 6.753511 6.047910 7.594435 3.528936 6.999641 8.374213 8.115086 2.143395 1.095485 6.159820 7.474368 6.244801 5.279666 8.102571 3.761349 4.150571 7.062635 9.354895 8.935652 5.374019 7.135404 2.482679 0.000000 3.865933 7.310899 6.043203 5.115383 5.894172 5.231157 6.177070 5.979383 6.955357 2.796427 7.072026 7.916537 7.972375 2.145373 1.097202 4.868770 6.324082 4.989765 5.441884 7.235788 2.472187 3.539294 7.410255 8.801469 8.886664 5.212302 6.911641 3.117909 1.867087 0.000000 C12H15NO2 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 0 190.13389999999993 AuxInfo=1/0/N:15,6,14,13,11,12,8,9,10,5,7,4,3,2,1/E:(5,6)(7,8)/CRV:1.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,14.1/rA:30OO1NCC3CC3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s2s3s4;s5;s5;s1;s8;s9;s11s12;s10;s14;s6;s6;s6;s8;s9;s10;s10;s11;s12;s13;s3;s3;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7109921 0.4661506 0.3504674 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= 6784 LenP2D= 22831. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 9.86D-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= 178 178 178 178 178 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -670.282725770341 -670.233985478789 0.048740291552 -670.453739273056 -0.219753794266 -670.441293846664 0.012445426392 -670.551474484591 -0.110180637927 -670.582478359116 -0.031003874525 -670.583085665754 -0.000607306638 -670.583370486182 -0.000284820428 -670.583381167464 -0.000010681282 -670.583710161187 -0.000328993722 -670.583710025705 0.000000135482 -670.583710905927 -0.000000880221 -670.583711214452 -0.000000308525 -670.583711263359 -0.000000048906 -670.583711270310 -0.000000006951 -670.583711270545 -0.000000000235 -670.583711270600 -0.000000000055 -670.583711270600 -0.000000000001 -670.583711271 18 6.671961850268e+02 -3.526935175281e+03 1.207344055855e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=135773605. IVT= 118630 IEndB= 118630 NGot= 4160749568 MDV= 4027940744 LenX= 4027940744 LenY= 4027907903 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= 4160749084 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=135663829. 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= 7.39D-15 1.08D-09 XBig12= 2.82D+02 6.59D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 7.39D-15 1.08D-09 XBig12= 8.60D+01 1.70D+00. 90 vectors produced by pass 2 Test12= 7.39D-15 1.08D-09 XBig12= 2.92D-01 6.37D-02. 90 vectors produced by pass 3 Test12= 7.39D-15 1.08D-09 XBig12= 9.84D-05 9.78D-04. 55 vectors produced by pass 4 Test12= 7.39D-15 1.08D-09 XBig12= 1.33D-08 9.15D-06. 5 vectors produced by pass 5 Test12= 7.39D-15 1.08D-09 XBig12= 8.44D-13 9.49D-08. 2 vectors produced by pass 6 Test12= 7.39D-15 1.08D-09 XBig12= 3.97D-16 2.72D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 422 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 139.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 173.703 4.948 128.354 -10.160 14.669 117.425 304.466 5.812 217.566 -37.573 44.914 219.490 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1198.900S 2017-06-17T15:06:12.000+02:00 -18.77548 -18.72845 -14.01387 -9.99940 -9.97576 -9.95395 -9.91814 -9.91782 -9.90776 -9.90761 -9.90737 -9.90691 -9.90568 -9.90541 -9.89163 -0.95054 -0.93246 -0.82235 -0.77954 -0.73259 -0.70538 -0.67573 -0.66216 -0.62756 -0.58455 -0.54842 -0.54457 -0.51467 -0.50437 -0.48838 -0.46647 -0.45187 -0.43426 -0.41738 -0.41144 -0.39922 -0.39049 -0.38122 -0.37439 -0.36402 -0.35575 -0.34643 -0.33588 -0.32370 -0.32204 -0.31838 -0.30890 -0.29988 -0.27794 -0.24818 -0.23117 -0.22754 -0.22317 -0.21599 -0.19733 -0.05201 -0.03873 -0.03848 -0.00942 0.05634 0.08255 0.08629 0.08970 0.09352 0.10375 0.11256 0.12438 0.12497 0.13055 0.13317 0.13891 0.14413 0.15475 0.15995 0.16618 0.17023 0.17696 0.18910 0.20132 0.20678 0.22206 0.22871 0.23467 0.25713 0.26069 0.26515 0.27143 0.27520 0.28512 0.29521 0.29735 0.30225 0.31346 0.32570 0.33229 0.33541 0.34306 0.35098 0.36272 0.36974 0.37389 0.38651 0.39482 0.39966 0.40592 0.41306 0.41905 0.43003 0.43187 0.44568 0.45536 0.47381 0.48819 0.49849 0.50900 0.51790 0.52912 0.54128 0.54778 0.55951 0.56906 0.58564 0.60425 0.62137 0.63286 0.65671 0.67773 0.71778 0.73914 0.76680 0.79691 0.82466 0.84091 0.84739 0.85472 0.87926 0.90451 0.92279 0.93152 0.93391 0.94228 0.96448 0.99572 1.02883 1.03173 1.04960 1.06579 1.09557 1.10503 1.12645 1.13653 1.16073 1.17424 1.19077 1.19817 1.22146 1.23849 1.28225 1.32522 1.34661 1.39455 1.42385 1.50535 1.73029 1.80714 22.30413 22.38534 22.48437 22.55485 22.55829 22.57145 22.60619 22.63995 22.67617 22.68436 22.69370 22.78428 31.46416 41.56903 41.57713 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 O N C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.352629 -0.263853 -0.603109 0.120091 0.388678 -0.777049 0.169693 -0.352265 -0.357990 -0.310197 -0.238882 -0.238097 -0.239892 -0.063822 -0.562101 0.240167 0.263511 0.220852 0.247295 0.237196 0.210758 0.220668 0.225463 0.225783 0.228965 0.363442 0.327159 0.229397 0.220915 0.219853 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 O N C C C C C C C C C C C C -0.352629 -0.263853 0.087492 0.120091 0.388678 -0.052519 0.169693 -0.104969 -0.120794 0.121230 -0.013419 -0.012314 -0.010927 0.165575 -0.121333 0.00000 9.72168545e-01 -1.02936476e+00 -6.12130622e-02 1.73703066e+02 4.94792820e+00 1.28353858e+02 -1.01596575e+01 1.46693700e+01 1.17425499e+02 -10.5985 -4.4450 -0.0004 -0.0002 0.0004 13.5473 25.0516 37.4306 62.5316 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 24.6701 37.1627 62.5217 67.3520 87.6509 112.7777 146.6503 213.3103 223.7548 263.4969 279.1252 286.3865 329.6149 334.8369 367.9219 401.8427 444.0789 480.1833 481.3813 528.4840 589.2226 591.2366 616.7576 643.6877 666.6826 699.3806 701.7390 722.0250 771.4207 837.6269 853.9168 855.8100 920.6300 928.1534 955.4577 971.1394 979.8414 984.8832 990.4638 997.6642 1009.7830 1024.0716 1061.3783 1073.6121 1078.6518 1112.8793 1140.5449 1148.3477 1172.0504 1188.7208 1214.8213 1224.3148 1282.1898 1313.4216 1331.3133 1350.9694 1378.7932 1381.1999 1430.1984 1434.9060 1467.8561 1473.8206 1479.5475 1486.5160 1558.0524 1591.2921 1610.4261 1646.1726 1662.8850 2952.9160 2997.0067 3022.0127 3090.4163 3096.6311 3108.0151 3111.9495 3123.7879 3133.7952 3147.7437 3157.4732 3169.0092 3200.9507 3497.2283 3663.6053 3.8430 3.6068 5.3802 2.7475 5.4294 2.7046 3.3954 3.1970 4.0921 2.6353 1.2969 2.7615 3.1607 3.8619 4.6965 2.8270 2.5558 3.1268 3.2782 2.6479 2.0916 1.8740 6.2786 1.9975 1.0987 3.1090 2.4687 2.5710 2.4782 2.1775 1.2931 2.9013 1.5015 1.4405 1.3912 2.6484 1.4692 1.9670 5.7321 1.3376 1.2986 2.5223 2.2321 1.9261 1.9591 2.0017 2.3785 1.8125 1.0570 1.1524 2.9986 1.3273 1.2445 1.3461 2.3663 1.5336 1.5300 3.4491 1.2053 2.1412 1.0670 1.2714 1.5432 1.1383 1.2807 6.1348 5.9650 6.6082 4.7565 1.0578 1.0358 1.1026 1.0603 1.1008 1.0991 1.0944 1.0846 1.0881 1.0927 1.0959 1.0996 1.1145 1.0446 1.1041 0.0014 0.0029 0.0124 0.0073 0.0246 0.0203 0.0430 0.0857 0.1207 0.1078 0.0595 0.1334 0.2023 0.2551 0.3746 0.2690 0.2970 0.4248 0.4476 0.4357 0.4278 0.3860 1.4072 0.4876 0.2877 0.8960 0.7163 0.7897 0.8689 0.9001 0.5555 1.2520 0.7498 0.7311 0.7483 1.4716 0.8311 1.1241 3.3132 0.7844 0.7802 1.5585 1.4815 1.3080 1.3430 1.4606 1.8230 1.4082 0.8555 0.9594 2.6073 1.1722 1.2054 1.3681 2.4710 1.6492 1.7138 3.8767 1.4526 2.5975 1.3545 1.6271 1.9904 1.4821 1.8317 9.1528 9.1147 10.5507 7.7493 5.4343 5.4814 5.9327 5.9662 6.2192 6.2556 6.2447 6.2357 6.2959 6.3790 6.4372 6.5063 6.7279 7.5272 8.7314 0.4515 0.2044 10.2685 0.1873 1.7451 2.3500 1.5264 0.7704 5.4342 3.3977 2.6510 6.8618 3.7221 1.9507 9.6763 0.1251 1.6872 2.6900 7.4184 2.7535 78.2670 131.1068 0.1934 4.7659 70.9733 18.9371 33.3944 33.7186 28.3021 15.2036 0.4590 15.7255 3.0777 3.6256 111.3634 55.2620 5.9471 43.3670 0.5335 0.9548 7.4268 14.6350 52.2795 4.5803 6.1405 46.9903 9.9236 8.3724 0.5515 6.1455 27.0769 4.5530 0.8265 3.8116 87.7430 32.9697 33.4254 7.4422 17.0625 14.6613 5.2261 12.9462 15.8409 4.1532 155.3686 1.1289 3.1369 237.3652 8.0338 30.0268 13.1326 32.8760 12.8560 24.1966 9.7824 8.9987 0.5975 5.4910 24.5275 32.4445 12.4174 23.5378 49.7630 65.6270 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 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