Gaussian 09 GINC-KIMIK2071 CBGUSER 000299436 EM64L-G09RevD.01 20-Apr-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 176.13049999999993 0 1 AuxInfo=1/0/N:5,6,7,14,12,13,10,11,9,8,4,3,2,1/E:(1,2,3)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1/rA:30O1NNCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;s2;s4;s4;s4;s1s3;s8;s9;s9;s10;s11;s12s13;s5;s5;s5;s6;s6;s6;s7;s7;s7;s2;s3;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11633.inp" -scrdir="/scratch/" chk=000299436.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000299436 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 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 9 9 10 10 11 11 12 12 13 13 14 8 3 4 24 8 25 5 6 7 15 16 17 18 19 20 21 22 23 9 10 11 12 26 13 27 14 28 14 29 30 1.2087 1.4168 1.5137 1.0348 1.4249 1.028 1.543 1.5349 1.539 1.0931 1.0965 1.094 1.1028 1.093 1.0939 1.094 1.0945 1.1002 1.5062 1.3998 1.4008 1.3982 1.0905 1.3976 1.0907 1.3988 1.0888 1.3992 1.0889 1.0894 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 2 2 8 2 2 2 5 5 6 4 4 4 15 15 16 4 4 4 18 18 19 4 4 4 21 21 22 1 1 3 8 8 10 9 9 12 9 9 13 10 10 14 11 11 14 12 12 13 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 4 24 24 8 25 25 5 6 7 6 7 7 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 3 9 9 10 11 11 12 26 26 13 27 27 14 28 28 14 29 29 13 30 30 115.6755 107.4769 111.084 116.5941 117.1546 117.533 112.1913 108.7933 104.9157 110.3891 109.9115 110.5136 112.4658 110.5922 112.0889 106.5636 107.9596 106.8558 110.3225 112.6551 111.4762 107.0749 107.5167 107.5521 112.5953 111.1334 110.674 107.5386 107.2941 107.3679 124.8509 123.6699 111.3864 120.8451 118.652 120.4707 119.6321 120.1153 120.2495 119.6367 120.0065 120.3519 120.0621 119.8923 120.045 120.053 119.9032 120.0422 120.1403 119.9443 119.9146 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 24 24 3 3 3 24 24 24 2 2 25 25 2 2 2 6 6 6 7 7 7 2 2 2 5 5 5 7 7 7 2 2 2 5 5 5 6 6 6 1 1 3 3 8 8 11 11 8 8 10 10 9 9 26 26 9 9 27 27 10 10 28 28 11 11 29 29 2 2 2 2 2 2 2 2 2 2 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 4 4 4 4 4 4 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 3 3 3 3 4 4 4 4 4 4 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 8 25 8 25 5 6 7 5 6 7 1 9 1 9 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 10 11 10 11 12 26 12 26 13 27 13 27 14 28 14 28 14 29 14 29 13 30 13 30 12 30 12 30 -103.8406 43.0657 131.4211 -81.6726 -63.0109 59.419 177.6948 59.8417 -177.7285 -59.4526 -10.1691 173.2329 -156.9476 26.4544 65.6798 -175.3134 -56.1849 -55.8401 63.1666 -177.7049 -177.9979 -58.9911 60.1374 44.8112 -74.7844 164.1926 168.3237 48.7281 -72.2949 -69.8735 170.5309 49.5078 65.5744 -173.7083 -54.5046 -55.2366 65.4806 -175.3156 -177.3204 -56.6032 62.6005 -119.277 58.6676 57.3685 -124.6869 178.5473 -0.8189 0.64 -178.7261 -178.8086 0.3807 -0.8561 178.3332 -0.0398 -179.7443 179.3255 -0.379 0.4717 -179.998 -178.7147 0.8156 -0.3404 -179.9979 179.3636 -0.2939 0.123 179.7805 -179.4066 0.2509 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 160 180 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= 6786 NPrTT= 34272 LenC2= 6244 LenP2D= 20873. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 9.91D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 160 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00229 0.00248 0.00296 0.00449 0.00622 0.00803 0.01195 0.01438 0.01548 0.01711 0.02093 0.02103 0.02104 0.02108 0.02109 0.02112 0.02114 0.02293 0.04442 0.04781 0.04994 0.05395 0.05462 0.05475 0.05537 0.05551 0.05648 0.05954 0.13118 0.14805 0.15235 0.15460 0.15506 0.15845 0.15947 0.15998 0.15999 0.16000 0.16000 0.16000 0.16001 0.16003 0.16018 0.16037 0.16053 0.16187 0.21777 0.21934 0.22005 0.22416 0.23590 0.24330 0.24434 0.27824 0.27933 0.28542 0.28866 0.30061 0.33357 0.33676 0.33933 0.34135 0.34339 0.34360 0.34365 0.34452 0.34506 0.34672 0.34764 0.34895 0.34921 0.34942 0.35202 0.39456 0.41587 0.41703 0.42215 0.43070 0.43626 0.45682 0.45902 0.46051 0.50062 0.84483 RFO step: Lambda=-1.66775367D-07. 1 2 0.00115706 0.00000075 0.00000050 0.00000025 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 A50 A51 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 2.38531 2.66036 2.83828 1.94543 2.64949 1.94342 2.94401 2.92016 2.92171 2.09262 2.08881 2.09210 2.08355 2.08853 2.08819 2.09405 2.08675 2.08512 2.86031 2.68387 2.68040 2.67028 2.07242 2.66483 2.06931 2.67187 2.07056 2.67504 2.07030 2.07064 2.04704 1.94588 1.97910 2.11928 2.09290 2.05855 1.95725 1.89402 1.83509 1.92629 1.92250 1.92670 1.94254 1.93385 1.93863 1.86801 1.89497 1.88328 1.91838 1.94019 1.92500 1.88221 1.91150 1.88569 1.94444 1.92767 1.92095 1.87921 1.89074 1.89957 2.16413 2.12937 1.98957 2.15400 2.04795 2.08065 2.09921 2.10435 2.07860 2.10247 2.06173 2.11891 2.09706 2.09152 2.09453 2.09621 2.09254 2.09443 2.09049 2.09531 2.09730 -1.89996 1.06923 2.06023 -1.25376 -1.07449 1.05796 3.11957 1.23362 -2.91711 -0.85550 0.03902 -3.11872 -2.93345 0.19200 1.05736 3.13379 -1.05634 -1.05661 1.01981 3.11287 3.09463 -1.11213 0.98092 0.91830 -1.16428 3.02765 3.06950 0.98692 -1.10433 -1.08422 3.11638 1.02513 1.06270 -3.13284 -1.03495 -1.04937 1.03828 3.13616 3.10212 -1.09342 1.00446 -2.65901 0.44540 0.49837 -2.68041 3.12307 0.03056 0.01933 -3.07318 -3.13048 -0.00160 -0.02445 3.10443 -0.00050 -3.12864 3.09273 -0.03542 0.01071 -3.13601 -3.11775 0.01872 -0.01345 3.14155 3.11468 -0.01351 0.00837 3.13655 -3.12809 0.00009 0.00015 -0.00007 -0.00013 -0.00002 -0.00001 0.00002 0.00001 0.00003 0.00004 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 -0.00001 -0.00003 0.00003 -0.00005 0.00001 -0.00001 -0.00001 -0.00001 -0.00003 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00004 0.00000 -0.00003 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00000 -0.00002 0.00002 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00004 0.00003 -0.00009 0.00007 0.00002 -0.00001 -0.00003 0.00004 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00009 0.00007 -0.00002 0.00000 0.00005 0.00003 0.00002 0.00009 0.00012 -0.00001 -0.00005 0.00000 -0.00005 -0.00002 0.00001 -0.00002 -0.00003 -0.00004 0.00002 -0.00002 -0.00005 -0.00003 -0.00001 -0.00008 -0.00001 -0.00008 -0.00001 -0.00002 -0.00002 -0.00001 0.00014 0.00003 0.00017 0.00025 0.00002 -0.00025 0.00008 0.00000 0.00009 0.00000 -0.00011 -0.00006 0.00003 -0.00009 -0.00005 -0.00001 0.00006 0.00007 -0.00009 0.00001 -0.00009 0.00015 0.00012 -0.00010 -0.00008 0.00003 -0.00007 -0.00002 0.00009 0.00006 0.00006 -0.00009 0.00003 -0.00022 0.00020 0.00002 -0.00002 -0.00010 0.00012 -0.00002 0.00009 -0.00007 0.00000 -0.00004 0.00003 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00040 -0.00022 -0.00084 -0.00067 -0.00058 -0.00053 -0.00055 -0.00019 -0.00014 -0.00016 0.00057 0.00065 0.00038 0.00045 0.00000 -0.00005 -0.00006 -0.00006 -0.00011 -0.00011 0.00009 0.00004 0.00004 -0.00014 -0.00028 -0.00011 -0.00004 -0.00018 -0.00001 -0.00022 -0.00036 -0.00019 0.00040 0.00034 0.00039 0.00031 0.00025 0.00030 0.00043 0.00037 0.00042 0.00088 0.00076 0.00081 0.00068 -0.00008 0.00006 0.00005 0.00019 0.00007 -0.00003 -0.00005 -0.00015 -0.00001 0.00020 -0.00015 0.00006 0.00002 0.00009 0.00012 0.00019 -0.00003 0.00008 -0.00024 -0.00013 0.00003 -0.00009 -0.00005 -0.00016 0.00010 -0.00035 -0.00062 -0.00010 -0.00004 0.00006 0.00009 0.00010 0.00007 -0.00002 -0.00001 -0.00006 -0.00002 -0.00002 -0.00001 -0.00003 -0.00004 0.00000 -0.00010 0.00006 -0.00003 0.00008 -0.00003 0.00003 0.00000 -0.00001 0.00001 0.00008 0.00000 0.00000 0.00009 0.00042 0.00058 0.00001 0.00003 -0.00010 -0.00005 -0.00011 0.00002 0.00007 0.00004 0.00003 0.00005 -0.00008 -0.00004 0.00004 -0.00004 0.00008 -0.00003 -0.00007 -0.00007 0.00008 0.00008 0.00000 -0.00005 -0.00013 -0.00001 0.00006 0.00009 0.00005 0.00003 0.00000 -0.00003 -0.00024 0.00018 0.00006 -0.00003 -0.00017 0.00020 -0.00005 0.00008 -0.00003 -0.00001 -0.00003 0.00005 0.00003 0.00001 -0.00004 0.00000 0.00004 -0.00004 0.00009 -0.00033 -0.00132 -0.00175 0.00002 0.00000 -0.00001 0.00138 0.00136 0.00135 -0.00033 -0.00019 0.00007 0.00022 0.00001 0.00004 0.00006 0.00013 0.00017 0.00019 0.00002 0.00006 0.00008 0.00066 0.00062 0.00070 0.00056 0.00052 0.00061 0.00068 0.00064 0.00073 -0.00034 -0.00038 -0.00041 -0.00031 -0.00035 -0.00038 -0.00044 -0.00048 -0.00051 0.00125 0.00140 0.00111 0.00126 0.00000 -0.00002 -0.00015 -0.00017 -0.00004 -0.00005 0.00009 0.00008 0.00015 -0.00011 0.00016 -0.00010 -0.00004 0.00004 -0.00002 0.00005 -0.00009 -0.00025 0.00017 0.00001 0.00004 0.00019 -0.00004 0.00011 0.00019 -0.00028 -0.00064 -0.00010 0.00001 0.00009 0.00011 0.00019 0.00019 -0.00003 -0.00006 -0.00006 -0.00007 -0.00004 0.00000 -0.00004 -0.00007 -0.00003 -0.00008 0.00004 -0.00009 0.00005 -0.00004 -0.00005 -0.00001 -0.00009 -0.00001 0.00006 -0.00002 -0.00002 0.00024 0.00045 0.00075 0.00026 0.00005 -0.00034 0.00003 -0.00010 0.00011 0.00006 -0.00007 -0.00003 0.00007 -0.00017 -0.00010 0.00003 0.00002 0.00015 -0.00011 -0.00006 -0.00015 0.00023 0.00020 -0.00009 -0.00012 -0.00010 -0.00009 0.00004 0.00018 0.00011 0.00009 -0.00009 0.00000 -0.00046 0.00038 0.00008 -0.00005 -0.00027 0.00032 -0.00007 0.00017 -0.00010 -0.00001 -0.00007 0.00008 0.00005 0.00000 -0.00005 0.00000 0.00006 -0.00005 -0.00030 -0.00056 -0.00217 -0.00242 -0.00056 -0.00054 -0.00056 0.00119 0.00122 0.00120 0.00024 0.00046 0.00045 0.00067 0.00001 -0.00001 0.00001 0.00008 0.00006 0.00008 0.00012 0.00010 0.00012 0.00051 0.00034 0.00059 0.00052 0.00034 0.00060 0.00046 0.00028 0.00053 0.00006 -0.00004 -0.00003 0.00000 -0.00010 -0.00009 -0.00001 -0.00011 -0.00010 0.00214 0.00216 0.00191 0.00194 -0.00007 0.00004 -0.00010 0.00001 0.00003 -0.00008 0.00004 -0.00008 0.00014 0.00009 0.00001 -0.00004 -0.00002 0.00013 0.00010 0.00024 -0.00012 -0.00016 -0.00007 -0.00012 0.00006 0.00010 -0.00009 -0.00004 2.38550 2.66008 2.83764 1.94534 2.64950 1.94350 2.94412 2.92035 2.92190 2.09259 2.08875 2.09204 2.08348 2.08850 2.08818 2.09401 2.08668 2.08508 2.86023 2.68391 2.68031 2.67033 2.07238 2.66478 2.06930 2.67179 2.07055 2.67510 2.07028 2.07062 2.04727 1.94633 1.97984 2.11954 2.09295 2.05821 1.95727 1.89392 1.83520 1.92635 1.92243 1.92668 1.94261 1.93369 1.93853 1.86804 1.89499 1.88343 1.91827 1.94013 1.92484 1.88244 1.91170 1.88560 1.94432 1.92756 1.92086 1.87925 1.89092 1.89968 2.16422 2.12928 1.98958 2.15353 2.04834 2.08073 2.09917 2.10407 2.07892 2.10240 2.06190 2.11882 2.09705 2.09145 2.09461 2.09626 2.09254 2.09438 2.09049 2.09537 2.09725 -1.90027 1.06867 2.05806 -1.25618 -1.07506 1.05743 3.11901 1.23481 -2.91589 -0.85431 0.03925 -3.11826 -2.93300 0.19267 1.05737 3.13378 -1.05633 -1.05654 1.01987 3.11294 3.09475 -1.11203 0.98104 0.91882 -1.16395 3.02825 3.07002 0.98726 -1.10373 -1.08376 3.11666 1.02567 1.06276 -3.13288 -1.03498 -1.04937 1.03818 3.13608 3.10211 -1.09353 1.00437 -2.65687 0.44755 0.50028 -2.67848 3.12300 0.03061 0.01923 -3.07317 -3.13044 -0.00168 -0.02441 3.10436 -0.00036 -3.12855 3.09274 -0.03545 0.01069 -3.13589 -3.11765 0.01896 -0.01357 3.14139 3.11460 -0.01363 0.00843 3.13665 -3.12818 0.00004 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000149 0.000024 0.005067 0.001157 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.647063e-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 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 9 9 10 10 11 11 12 12 13 13 14 8 3 4 24 8 25 5 6 7 15 16 17 18 19 20 21 22 23 9 10 11 12 26 13 27 14 28 14 29 30 1.2623 1.4078 1.502 1.0295 1.4021 1.0284 1.5579 1.5453 1.5461 1.1074 1.1053 1.1071 1.1026 1.1052 1.105 1.1081 1.1043 1.1034 1.5136 1.4202 1.4184 1.413 1.0967 1.4102 1.095 1.4139 1.0957 1.4156 1.0956 1.0957 -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|-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 3 3 4 2 2 8 2 2 2 5 5 6 4 4 4 15 15 16 4 4 4 18 18 19 4 4 4 21 21 22 1 1 3 8 8 10 9 9 12 9 9 13 10 10 14 11 11 14 12 12 13 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 4 24 24 8 25 25 5 6 7 6 7 7 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 3 9 9 10 11 11 12 26 26 13 27 27 14 28 28 14 29 29 13 30 30 117.2866 111.4908 113.3938 121.4258 119.9145 117.9463 112.1419 108.5195 105.1429 110.3683 110.1512 110.3921 111.2994 110.8017 111.075 107.0291 108.5738 107.9043 109.9151 111.1646 110.2941 107.8429 109.5207 108.0422 111.4082 110.4471 110.0624 107.6709 108.3312 108.8376 123.9954 122.0038 113.9942 123.4149 117.339 119.2124 120.2761 120.5702 119.0949 120.4625 118.1286 121.4048 120.1527 119.8352 120.0076 120.1039 119.8936 120.0019 119.7765 120.0526 120.1664 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 24 24 3 3 3 24 24 24 2 2 25 25 2 2 2 6 6 6 7 7 7 2 2 2 5 5 5 7 7 7 2 2 2 5 5 5 6 6 6 1 1 3 3 8 8 11 11 8 8 10 10 9 9 26 26 9 9 27 27 10 10 28 28 11 11 29 2 2 2 2 2 2 2 2 2 2 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 4 4 4 4 4 4 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 3 3 3 3 4 4 4 4 4 4 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 8 25 8 25 5 6 7 5 6 7 1 9 1 9 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 10 11 10 11 12 26 12 26 13 27 13 27 14 28 14 28 14 29 14 29 13 30 13 30 12 30 12 -108.8599 61.2624 118.0423 -71.8353 -61.5639 60.6168 178.7383 70.6811 -167.1382 -49.0167 2.2355 -178.6894 -168.0745 11.0006 60.5824 179.5528 -60.524 -60.5395 58.4309 178.3541 177.3091 -63.7205 56.2027 52.6148 -66.7085 173.4717 175.8695 56.5462 -63.2736 -62.1211 178.5556 58.7359 60.8885 -179.4984 -59.2985 -60.1243 59.4889 179.6888 177.7384 -62.6485 57.5515 -152.3498 25.5195 28.5544 -153.5763 178.9388 1.7512 1.1074 -176.0803 -179.3631 -0.0916 -1.4007 177.8708 -0.0285 -179.258 177.2004 -2.0291 0.6135 -179.6803 -178.6338 1.0724 -0.7704 179.9976 178.4578 -0.7742 0.4797 179.7108 -179.2262 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 176.13049999999993 AuxInfo=1/0/N:5,6,7,14,12,13,10,11,9,8,4,3,2,1/E:(1,2,3)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1/rA:30O1NNCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;s2;s4;s4;s4;s1s3;s8;s9;s9;s10;s11;s12s13;s5;s5;s5;s6;s6;s6;s7;s7;s7;s2;s3;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.770666 0.000000 2.336573 1.416765 0.000000 3.729241 1.513678 2.481285 0.000000 4.887378 2.537028 3.059696 1.543029 0.000000 3.460307 2.478738 2.954466 1.534913 2.527287 0.000000 4.614896 2.420543 3.742415 1.539011 2.523295 2.525889 0.000000 1.208704 2.417626 1.424875 3.415080 4.252750 3.321128 4.595248 0.000000 2.397588 3.728877 2.421627 4.599375 5.104045 4.370519 5.935900 1.506240 0.000000 3.466154 4.381435 3.001992 5.415072 5.692252 5.479968 6.738623 2.527894 1.399796 0.000000 3.057466 4.712875 3.521937 5.287211 5.780015 4.661497 6.655674 2.500854 1.400774 2.431096 0.000000 4.680277 5.726280 4.321563 6.652792 6.784866 6.598989 8.039953 3.806696 2.418661 1.398233 2.801497 0.000000 4.387503 5.981630 4.695290 6.547293 6.855571 5.936569 7.968920 3.788472 2.418998 2.801779 1.397581 2.424850 0.000000 5.051798 6.407565 5.017164 7.141502 7.300113 6.791957 8.582224 4.296852 2.791030 2.423020 2.422769 1.398756 1.399245 0.000000 4.815801 2.869158 2.855326 2.205683 1.093147 2.772337 3.494384 3.980808 4.531996 5.050937 5.124321 6.009058 6.067463 6.459124 0.000000 5.715400 3.483884 4.077892 2.184800 1.096482 2.803360 2.762858 5.163854 5.992809 6.662249 6.509180 7.695485 7.560549 8.097097 1.755177 0.000000 5.414997 2.791417 3.390413 2.201683 1.094015 3.494033 2.793561 4.742985 5.596859 5.967192 6.451464 7.079252 7.488145 7.765375 1.768997 1.759205 0.000000 2.807023 2.609025 3.084601 2.178984 3.481476 1.102826 2.856465 3.046110 4.229550 5.447099 4.478207 6.603598 5.830997 6.764481 3.737249 3.847743 4.339143 0.000000 3.454323 2.878031 2.821023 2.200675 2.720699 1.092985 3.491331 3.060539 3.771092 4.893939 3.884550 5.872421 5.061820 5.941373 2.514828 3.051910 3.746770 1.765981 0.000000 4.461112 3.430413 4.021964 2.186766 2.889335 1.093878 2.707870 4.397678 5.388339 6.519325 5.534880 7.584084 6.756569 7.685566 3.254847 2.734882 3.886268 1.771718 1.764172 0.000000 5.219535 2.730450 4.079772 2.204342 2.761948 3.496229 1.093979 5.112663 6.433458 7.050544 7.309241 8.370547 8.587185 9.057652 3.793657 3.069531 2.584912 3.860403 4.360816 3.731587 0.000000 5.433390 3.398129 4.617078 2.186544 2.822215 2.757071 1.094458 5.425351 6.702772 7.580795 7.274188 8.830411 8.567221 9.268417 3.816147 2.616974 3.208978 3.214888 3.732072 2.484888 1.765290 0.000000 4.268682 2.611395 3.955247 2.185114 3.486878 2.800381 1.100243 4.532334 5.981208 6.859961 6.682357 8.200514 8.051663 8.723955 4.353884 3.794987 3.786033 2.689585 3.840571 3.043486 1.767188 1.768411 0.000000 3.529312 1.034764 1.989600 2.118694 2.771646 3.393168 2.625274 3.139526 4.349125 4.727990 5.482775 6.077819 6.678964 6.930885 3.212092 3.752998 2.604202 3.584844 3.817715 4.245590 2.497012 3.667978 2.893308 0.000000 3.192323 2.096036 1.027985 2.708332 2.749699 3.165750 4.130336 2.107418 2.551079 2.945577 3.531891 4.093396 4.530272 4.759551 2.220248 3.750563 3.087620 3.582013 2.774939 4.143077 4.426759 4.880390 4.566952 2.524827 0.000000 3.659676 4.122317 2.862571 5.322310 5.571268 5.680423 6.529185 2.741702 2.163463 1.090544 3.418473 2.163485 3.892256 3.412810 5.043954 6.614272 5.654049 5.676307 5.251494 6.749267 6.680492 7.452956 6.661485 4.236469 2.889327 0.000000 2.938164 4.726588 3.770461 5.089698 5.731875 4.187588 6.376320 2.695012 2.163329 3.417684 1.090721 3.892046 2.164131 3.413473 5.176987 6.340739 6.532629 3.890771 3.443725 4.949234 7.157226 6.889601 6.331686 5.623782 3.886415 4.316487 0.000000 5.569025 6.416955 5.038015 7.408983 7.433943 7.504210 8.766235 4.683644 3.406060 2.158270 3.890308 1.088841 3.411383 2.160367 6.652654 8.372989 7.599069 7.551736 6.805231 8.500925 8.991147 9.593214 8.961643 6.625259 4.764723 2.490270 4.980800 0.000000 5.128241 6.818590 5.601137 7.240025 7.548244 6.446171 8.650253 4.657550 3.406685 3.890710 2.157887 3.411389 1.088948 2.160866 6.746028 8.151376 8.266312 6.320901 5.527716 7.153400 9.347310 9.159211 8.718593 7.584673 5.422085 4.981161 2.491649 4.310312 0.000000 6.120934 7.475411 6.077415 8.177816 8.255257 7.804248 9.637241 5.386201 3.880423 3.409616 3.409103 2.159751 2.159874 1.089393 7.362937 9.019986 8.708410 7.801421 6.910338 8.661158 10.106150 10.301588 9.801857 7.976913 5.760345 4.312132 4.312737 2.487700 2.487706 0.000000 1.6078740 0.3214519 0.3173652 -9.91510 -9.91022 -9.90958 -9.90937 -9.90919 -9.90870 -9.89015 -9.88257 -9.87794 -0.97303 -0.89992 -0.79253 -0.76582 -0.70658 -0.68552 -0.67611 -0.62977 -0.62311 -0.57240 -0.55477 -0.52086 -0.51485 -0.49213 -0.46136 -0.43615 -0.42775 -0.41320 -0.39708 -0.39446 -0.38648 -0.38249 -0.36197 -0.35408 -0.35043 -0.33600 -0.33099 -0.32695 -0.32268 -0.31660 -0.30653 -0.29887 -0.29721 -0.23728 -0.23536 -0.22265 -0.19874 -0.19037 -0.05183 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3.507552 2.761866 1.103397 4.654757 6.129559 6.895229 7.003401 8.286423 8.373617 8.943842 4.368912 3.833446 3.796718 2.564531 3.789985 3.090068 1.792910 1.795470 0.000000 3.543947 1.029480 2.025747 2.131561 2.883113 3.392127 2.574448 3.123561 4.347515 4.662683 5.590382 6.062866 6.799963 7.003207 3.290574 3.874340 2.756535 3.568746 3.781883 4.257450 2.393032 3.623267 2.844073 0.000000 3.238497 2.117451 1.028412 2.870593 2.901472 3.442679 4.240165 2.091611 2.553174 2.585366 3.866184 3.893565 4.836712 4.849836 2.343115 3.917701 3.186786 3.924229 3.023921 4.372234 4.428429 5.019780 4.687219 2.541617 0.000000 4.014646 3.943651 2.682136 4.991192 4.979250 5.478292 6.260752 2.829801 2.191827 1.096677 3.447756 2.169442 3.922383 3.436647 4.299303 5.989868 5.058825 5.783317 4.914103 6.451464 6.303666 7.122722 6.588670 4.083972 2.164584 0.000000 2.557400 4.985714 3.968355 5.714475 6.479520 5.051808 6.923542 2.656939 2.162285 3.430320 1.095031 3.919610 2.190192 3.449924 5.948129 7.190256 7.181875 4.729367 4.346794 5.943113 7.555355 7.638557 6.739556 5.753766 4.361564 4.340099 0.000000 5.812451 6.350543 4.997679 7.273943 7.107220 7.503258 8.646582 4.756522 3.448261 2.176650 3.920601 1.095695 3.441245 2.179266 6.225036 8.000065 7.255428 7.811829 6.712301 8.406923 8.751950 9.440256 8.977075 6.570808 4.424342 2.491675 5.014975 0.000000 4.944675 7.072681 5.815358 7.816741 8.255175 7.226188 9.168161 4.679278 3.446215 3.922272 2.174569 3.440901 1.095556 2.180598 7.484374 8.961594 8.893936 7.095952 6.335325 8.051893 9.722384 9.865889 9.118935 7.747313 5.845982 5.017772 2.526887 4.347330 0.000000 6.171255 7.596221 6.195939 8.435194 8.503168 8.219052 9.868269 5.446953 3.935033 3.442662 3.441611 2.179782 2.182513 1.095735 7.589440 9.291837 8.916735 8.345699 7.291728 9.079848 10.206845 10.612252 10.033656 8.061525 5.864485 4.338723 4.359389 2.510640 2.514002 0.000000 1.6547540 0.3124525 0.2919695 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= 169 169 169 169 169 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 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= 6786 NPrTT= 34272 LenC2= 6198 LenP2D= 20676. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 1.04D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 168 169 169 169 169 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -612.313311891625 -612.274703598464 0.038608293160 -612.522933617125 -0.248230018661 -612.551524273168 -0.028590656043 -612.649445332997 -0.097921059829 -612.653237859087 -0.003792526090 -612.653945540757 -0.000707681670 -612.654015991956 -0.000070451199 -612.654021363406 -0.000005371450 -612.654153924742 -0.000132561336 -612.654154101245 -0.000000176503 -612.654154153952 -0.000000052708 -612.654154323137 -0.000000169184 -612.654154348321 -0.000000025184 -612.654154349071 -0.000000000750 -612.654154349138 -0.000000000067 -612.654154349156 -0.000000000018 -612.654154349 17 6.101238019664e+02 -3.179291306671e+03 1.080162322557e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383079. IVT= 109426 IEndB= 109426 NGot= 402653184 MDV= 291858878 LenX= 291858878 LenY= 291828853 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.83150650e-01 -1.37629093e+00 -1.15964341e+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 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.020001151 0.040964383 0.055146946 -0.006901499 0.001057930 -0.010514832 -0.000792139 -0.001112006 0.015239800 -0.000380870 0.005929485 -0.001218943 -0.003201088 -0.001942294 0.000705375 0.001349912 0.007728255 0.007769577 0.000083204 0.003613051 0.006426032 0.018743037 -0.038260370 -0.060201079 -0.012575145 0.002326727 0.002809073 -0.002771800 0.002841244 -0.009063502 -0.001359450 -0.001805140 0.008710069 0.005654337 0.002337976 -0.008140083 0.003199312 -0.005454333 0.008134793 0.010567912 -0.004296235 -0.001629506 0.008745832 -0.004031595 -0.000257559 -0.003622991 -0.004425678 0.002336183 -0.002160876 0.004838550 -0.006870286 -0.000581558 0.001873347 -0.000726262 0.006808232 -0.004871188 -0.002520851 -0.005846959 -0.004787100 0.000144011 -0.001195365 0.002206260 -0.008528272 -0.003875990 -0.005980454 0.001082450 0.002402988 0.001541581 0.001921008 -0.003401250 0.000879478 0.003128186 0.006542996 0.000344980 -0.003127513 -0.001786296 0.001773684 -0.002142671 -0.002313527 0.000031385 0.002359945 0.002740403 0.001038539 -0.003675369 0.001835250 -0.002760940 0.003153314 0.004094536 -0.001599523 -0.000450034 0.060201079 0.011794010 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -612.666262261480 -612.666305151887 -0.000042890407 -612.666304900909 0.000000250978 -612.666305315635 -0.000000414726 -612.666305372862 -0.000000057227 -612.666305387787 -0.000000014925 -612.666305388184 -0.000000000397 -612.666305388223 -0.000000000038 -612.666305388227 -0.000000000004 -612.666305388 9 6.095178710034e+02 -3.157259484533e+03 1.069555237919e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383079. IVT= 109426 IEndB= 109426 NGot= 402653184 MDV= 291858878 LenX= 291858878 LenY= 291828853 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= 14878 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 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 -18.725909 -14.045546 -14.015502 -9.996028 -9.945352 -9.923341 -9.919690 -9.916718 -9.916414 -9.913666 -9.910795 -9.890640 -9.886274 -9.875106 -0.945768 -0.893449 -0.787433 -0.767355 -0.704387 -0.683348 -0.675469 -0.624277 -0.616876 -0.574011 -0.553273 -0.525097 -0.515029 -0.494833 -0.467661 -0.433139 -0.428661 -0.408861 -0.393368 -0.392742 -0.381546 -0.381273 -0.361697 -0.348957 -0.345983 -0.336701 -0.327887 -0.320464 -0.319921 -0.314050 -0.306716 -0.294517 -0.292795 -0.235988 -0.233087 -0.219414 -0.194577 -0.188374 -0.069283 -0.046569 0.008709 0.051368 0.061226 0.095072 0.096588 0.104011 0.112277 0.115553 0.122060 0.125781 0.131440 0.138291 0.152633 0.153801 0.156365 0.163225 0.171358 0.177168 0.178768 0.189276 0.201764 0.204594 0.209494 0.211520 0.216815 0.235275 0.256718 0.260168 0.270872 0.277448 0.284204 0.290177 0.292629 0.294826 0.310419 0.314126 0.333235 0.340370 0.350158 0.356291 0.360490 0.368054 0.373244 0.377143 0.381532 0.391652 0.400919 0.404577 0.411566 0.418118 0.425653 0.443425 0.455081 0.458959 0.467175 0.483476 0.506765 0.516804 0.528510 0.550974 0.580978 0.597151 0.610404 0.619297 0.640724 0.650313 0.663756 0.690366 0.706403 0.749764 0.779811 0.797740 0.822148 0.835911 0.869068 0.884891 0.918467 0.927639 0.945553 0.949487 0.956867 0.977770 0.986450 1.033093 1.038903 1.045049 1.053366 1.088332 1.093725 1.111407 1.140162 1.149859 1.153501 1.164739 1.192564 1.242311 1.259733 1.276887 1.298383 1.310097 1.418896 1.474139 1.479488 1.732659 22.276988 22.496078 22.502363 22.547164 22.579849 22.632009 22.642717 22.648427 22.656216 22.672303 22.766390 31.463370 31.507034 41.579754 29.117315 22.046891 22.049297 15.956980 15.962227 15.954117 15.954986 15.955978 15.956196 15.955868 15.954564 15.956477 15.956080 15.956071 2.325419 2.243712 1.556137 1.692107 1.593935 1.618039 1.713727 1.343953 1.336517 1.652488 1.475100 1.629707 1.460572 1.275838 1.281491 1.351182 1.271633 1.391308 1.316226 1.013720 1.095440 1.177567 1.252031 1.569767 1.580075 1.116167 1.175375 1.356871 1.091054 1.472425 1.431965 1.237935 1.284961 1.163297 1.270667 2.022268 2.378260 1.806954 1.647781 1.379243 1.930603 1.351818 1.596822 1.332733 1.547382 1.237729 1.380494 1.144677 1.132158 1.132591 1.306762 1.402237 1.413585 1.342417 1.186411 1.085031 1.225612 1.335146 1.049759 1.511170 1.319798 1.401075 1.161832 1.180343 1.333318 1.396953 1.694021 1.358804 1.336016 1.525982 1.189677 1.664863 1.677599 1.483289 1.544577 1.397229 1.410982 1.633461 1.393200 2.011490 1.653220 2.229232 2.203483 1.120746 1.374097 1.877551 2.182655 1.805495 2.653966 1.948772 1.888407 2.146651 2.109836 2.006198 2.077872 1.708184 2.055506 2.299082 2.350320 2.464124 1.861687 2.235096 2.149185 3.195605 1.923214 2.026184 2.219401 2.295851 2.799633 2.408468 2.277003 2.595187 2.679531 3.005693 2.785225 2.932777 2.870477 2.917780 2.949086 3.022155 2.906695 3.112362 2.884127 2.873456 2.849672 2.850301 2.710406 2.661825 2.641148 2.692028 2.709656 2.633635 2.733891 2.589524 2.649974 2.779328 2.686225 2.912660 2.673651 2.701914 3.805564 3.630216 2.983672 5.163549 57.411542 57.410212 57.415634 57.406119 57.401081 57.398436 57.392322 57.375708 57.392256 57.395917 57.381022 80.092921 80.049394 105.843666 6.095178710034D+02 PT1527S 2018-04-20T00:21:21.000+02:00 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 N C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.176336 -0.259944 -0.403021 0.263092 -0.722343 -0.727154 -0.731683 0.147514 0.270925 -0.385537 -0.394067 -0.221677 -0.222457 -0.233237 0.206878 0.228375 0.218430 0.269152 0.208314 0.220190 0.207620 0.211662 0.253432 0.265154 0.288695 0.260116 0.256142 0.233686 0.234009 0.234069 0.00000 -9.92334 -9.91969 -9.91672 -9.91641 -9.91367 -9.91080 -9.89064 -9.88627 -9.87511 -0.94577 -0.89345 -0.78743 -0.76735 -0.70439 -0.68335 -0.67547 -0.62428 -0.61688 -0.57401 -0.55327 -0.52510 -0.51503 -0.49483 -0.46766 -0.43314 -0.42866 -0.40886 -0.39337 -0.39274 -0.38155 -0.38127 -0.36170 -0.34896 -0.34598 -0.33670 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3.3315 -3944.0560 -399.1644 -647.6023 -39.9691 -84.3234 44.0372 -38.1654 -80.9187 -51.7667 -785.5939 -766.7780 -190.4963 -33.9304 -24.4268 -8.4141 0 -612.6663054 5.831E-9 4.902E-5 8.1923384,-6.3644276,-1.8279108,-1.1909247,2.8536252,-4.7348127 C01 [X(C11H16N2O1)] -0.0230848 -0.9198455 -1.5557147 @ -0.000016328 0.000076052 0.000129356 -0.000030027 -0.000137385 -0.000072013 -0.000099904 0.000047374 0.000066331 0.000100201 0.000090561 -0.000023749 -0.000000310 -0.000021404 -0.000041782 0.000032561 -0.000003725 0.000085111 -0.000079597 0.000033714 0.000004266 0.000041201 -0.000093977 -0.000236658 0.000030038 0.000006009 0.000154415 -0.000001438 0.000008706 -0.000086839 -0.000035380 -0.000004216 -0.000039860 0.000034845 -0.000009447 0.000035930 -0.000012485 0.000015973 0.000013467 -0.000001785 0.000007434 -0.000034410 -0.000013464 0.000005049 -0.000001207 0.000011801 0.000013190 0.000013570 0.000010119 -0.000010002 0.000023573 -0.000007418 0.000003415 -0.000023170 -0.000019289 0.000001391 -0.000007219 0.000008114 0.000001625 -0.000018281 0.000011603 -0.000018893 0.000007441 0.000020155 0.000004317 -0.000007022 0.000009835 -0.000012799 -0.000008111 0.000010191 0.000014069 0.000035826 0.000017335 -0.000025046 -0.000006011 -0.000022313 0.000003871 0.000031887 0.000016935 0.000002398 -0.000000027 -0.000006765 0.000000824 0.000002553 -0.000001457 0.000002468 -0.000006352 -0.000006975 -0.000001545 0.000008987 176.13049999999993 AuxInfo=1/0/N:5,6,7,14,12,13,10,11,9,8,4,3,2,1/E:(1,2,3)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1/rA:30O1NNCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;s2;s4;s4;s4;s1s3;s8;s9;s9;s10;s11;s12s13;s5;s5;s5;s6;s6;s6;s7;s7;s7;s2;s3;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000299436 EM64L-G09RevD.01 20-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C11H16N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 176.13049999999993 0 1 AuxInfo=1/0/N:5,6,7,14,12,13,10,11,9,8,4,3,2,1/E:(1,2,3)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1/rA:30O1NNCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;s2;s4;s4;s4;s1s3;s8;s9;s9;s10;s11;s12s13;s5;s5;s5;s6;s6;s6;s7;s7;s7;s2;s3;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29550.inp" -scrdir="/scratch/" chk=000299436-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000299436 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 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000251 0.000065 0.035459 0.010307 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.263771e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 865.5200838191 172 400 172 52 52 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 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 0 176.13049999999993 AuxInfo=1/0/N:5,6,7,14,12,13,10,11,9,8,4,3,2,1/E:(1,2,3)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1/rA:30O1NNCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;s2;s4;s4;s4;s1s3;s8;s9;s9;s10;s11;s12s13;s5;s5;s5;s6;s6;s6;s7;s7;s7;s2;s3;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.846376 0.000000 2.353304 1.407803 0.000000 3.807968 1.501954 2.485254 0.000000 4.945173 2.539046 3.066902 1.557902 0.000000 3.525647 2.473489 2.978817 1.545280 2.547697 0.000000 4.729662 2.420648 3.746340 1.546105 2.545009 2.538366 0.000000 1.262251 2.450698 1.402051 3.498522 4.300036 3.468817 4.688474 0.000000 2.430922 3.774642 2.445953 4.739120 5.209000 4.632256 6.063927 1.513609 0.000000 3.686273 4.316195 2.931162 5.313416 5.441832 5.497508 6.663484 2.583749 1.420241 0.000000 2.886267 4.911767 3.687801 5.737698 6.296551 5.292643 7.050575 2.504964 1.418404 2.448526 0.000000 4.857786 5.718235 4.323521 6.646872 6.655906 6.725470 8.039340 3.868684 2.457109 1.413048 2.825059 0.000000 4.281630 6.177417 4.865813 6.986844 7.366710 6.554806 8.359448 3.814949 2.455306 2.826732 1.410166 2.447625 0.000000 5.100308 6.518597 5.124004 7.381311 7.524436 7.183799 8.797455 4.351376 2.839299 2.450086 2.448441 1.413894 1.415571 0.000000 4.802609 2.823428 2.805653 2.215090 1.107366 2.816528 3.518075 3.959504 4.584790 4.694857 5.644947 5.800348 6.588342 6.656208 0.000000 5.758473 3.494428 4.075483 2.207252 1.105350 2.791163 2.830560 5.209511 6.104243 6.390393 7.081787 7.544954 8.133914 8.340509 1.779041 0.000000 5.508205 2.819432 3.435911 2.212038 1.107092 3.518075 2.774722 4.799457 5.684160 5.715547 6.903831 6.934537 7.938431 7.953432 1.798029 1.788815 0.000000 3.012111 2.657076 3.211253 2.182717 3.506356 1.102567 2.796311 3.351314 4.644890 5.705313 5.158375 6.947541 6.502299 7.290582 3.807268 3.820716 4.364036 0.000000 3.333565 2.791559 2.743218 2.200592 2.778239 1.105205 3.509171 3.060574 3.942618 4.796326 4.508144 5.913720 5.677877 6.291422 2.592034 3.099148 3.810931 1.784344 0.000000 4.577289 3.438368 4.025831 2.189399 2.819656 1.105022 2.775392 4.553576 5.645341 6.477408 6.227461 7.653314 7.438236 8.077803 3.206583 2.611085 3.823218 1.803040 1.788589 0.000000 5.275585 2.683324 4.030034 2.206604 2.808329 3.513378 1.108124 5.118532 6.450014 6.866779 7.570688 8.251775 8.842922 9.145779 3.817249 3.209449 2.580656 3.802314 4.375112 3.808243 0.000000 5.593947 3.402144 4.628632 2.191507 2.786901 2.809600 1.104262 5.561867 6.888447 7.498282 7.807395 8.836794 9.096496 9.558430 3.818717 2.621113 3.099725 3.195193 3.815126 2.592159 1.786117 0.000000 4.407748 2.647659 3.983049 2.185948 3.507552 2.761866 1.103397 4.654757 6.129559 6.895230 7.003401 8.286423 8.373618 8.943843 4.368912 3.833446 3.796718 2.564532 3.789985 3.090068 1.792910 1.795470 0.000000 3.543947 1.029480 2.025747 2.131562 2.883113 3.392127 2.574448 3.123560 4.347515 4.662683 5.590382 6.062865 6.799964 7.003207 3.290574 3.874341 2.756534 3.568747 3.781883 4.257450 2.393032 3.623268 2.844073 0.000000 3.238497 2.117452 1.028413 2.870593 2.901472 3.442679 4.240165 2.091611 2.553174 2.585366 3.866185 3.893564 4.836713 4.849835 2.343114 3.917701 3.186785 3.924230 3.023921 4.372234 4.428429 5.019780 4.687219 2.541617 0.000000 4.014646 3.943651 2.682136 4.991192 4.979249 5.478292 6.260751 2.829801 2.191827 1.096678 3.447756 2.169442 3.922383 3.436647 4.299302 5.989868 5.058825 5.783318 4.914103 6.451464 6.303666 7.122722 6.588670 4.083971 2.164583 0.000000 2.557400 4.985713 3.968356 5.714476 6.479520 5.051809 6.923542 2.656940 2.162286 3.430320 1.095031 3.919610 2.190192 3.449925 5.948128 7.190256 7.181875 4.729368 4.346795 5.943114 7.555355 7.638557 6.739556 5.753766 4.361564 4.340100 0.000000 5.812451 6.350543 4.997680 7.273943 7.107220 7.503258 8.646581 4.756522 3.448260 2.176650 3.920600 1.095695 3.441245 2.179265 6.225036 8.000065 7.255428 7.811829 6.712301 8.406923 8.751950 9.440257 8.977075 6.570807 4.424342 2.491675 5.014975 0.000000 4.944674 7.072680 5.815358 7.816740 8.255174 7.226187 9.168160 4.679278 3.446215 3.922272 2.174568 3.440900 1.095555 2.180598 7.484373 8.961594 8.893935 7.095952 6.335324 8.051893 9.722383 9.865889 9.118935 7.747312 5.845981 5.017772 2.526886 4.347330 0.000000 6.171255 7.596221 6.195939 8.435194 8.503167 8.219052 9.868269 5.446953 3.935033 3.442661 3.441611 2.179782 2.182512 1.095734 7.589439 9.291837 8.916734 8.345699 7.291728 9.079848 10.206845 10.612252 10.033656 8.061525 5.864485 4.338723 4.359389 2.510639 2.514001 0.000000 C11H16N2O 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 0 176.13049999999993 AuxInfo=1/0/N:5,6,7,14,12,13,10,11,9,8,4,3,2,1/E:(1,2,3)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1/rA:30O1NNCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;s2;s4;s4;s4;s1s3;s8;s9;s9;s10;s11;s12s13;s5;s5;s5;s6;s6;s6;s7;s7;s7;s2;s3;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.6547542 0.3124525 0.2919695 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= 6786 NPrTT= 34272 LenC2= 6198 LenP2D= 20676. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 1.04D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 169 169 169 169 169 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -612.326139495326 -612.196570994939 0.129568500387 -612.517368903641 -0.320797908702 -612.578936072839 -0.061567169198 -612.657616747607 -0.078680674768 -612.665248129527 -0.007631381920 -612.666200096295 -0.000951966768 -612.666275987873 -0.000075891578 -612.666283784533 -0.000007796660 -612.666316643587 -0.000032859054 -612.666316939266 -0.000000295679 -612.666316975485 -0.000000036220 -612.666317077626 -0.000000102141 -612.666317097897 -0.000000020271 -612.666317098750 -0.000000000853 -612.666317098904 -0.000000000154 -612.666317098936 -0.000000000031 -612.666317099 17 6.095177502668e+02 -3.157259410717e+03 1.069555259532e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=113383367. IVT= 109714 IEndB= 109714 NGot= 402653184 MDV= 291858590 LenX= 291858590 LenY= 291828565 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= 14878 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= 402652708 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=113282498. 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= 14878 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= 6.71D-15 1.08D-09 XBig12= 2.67D+02 9.96D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 6.71D-15 1.08D-09 XBig12= 9.99D+01 2.39D+00. 90 vectors produced by pass 2 Test12= 6.71D-15 1.08D-09 XBig12= 3.05D-01 9.41D-02. 90 vectors produced by pass 3 Test12= 6.71D-15 1.08D-09 XBig12= 7.48D-05 9.38D-04. 49 vectors produced by pass 4 Test12= 6.71D-15 1.08D-09 XBig12= 1.12D-08 9.69D-06. 3 vectors produced by pass 5 Test12= 6.71D-15 1.08D-09 XBig12= 1.17D-12 1.05D-07. 2 vectors produced by pass 6 Test12= 6.71D-15 1.08D-09 XBig12= 5.21D-16 1.87D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 414 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 136.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 185.372 -4.054 131.915 -15.534 -8.102 91.087 285.922 -12.617 277.604 -38.741 -19.648 150.821 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1290.700S 2018-04-20T00:26:48.000+02:00 -18.72589 -14.04555 -14.01553 -9.99603 -9.94536 -9.92333 -9.91969 -9.91671 -9.91641 -9.91366 -9.91079 -9.89065 -9.88628 -9.87512 -0.94576 -0.89345 -0.78743 -0.76736 -0.70439 -0.68335 -0.67547 -0.62428 -0.61688 -0.57401 -0.55327 -0.52510 -0.51503 -0.49484 -0.46766 -0.43314 -0.42866 -0.40886 -0.39336 -0.39275 -0.38155 -0.38127 -0.36169 -0.34896 -0.34598 -0.33670 -0.32789 -0.32046 -0.31992 -0.31405 -0.30671 -0.29452 -0.29280 -0.23599 -0.23308 -0.21941 -0.19456 -0.18838 -0.06928 -0.04656 0.00871 0.05137 0.06122 0.09508 0.09659 0.10401 0.11227 0.11555 0.12205 0.12578 0.13144 0.13829 0.15263 0.15380 0.15636 0.16321 0.17135 0.17716 0.17876 0.18928 0.20177 0.20459 0.20950 0.21151 0.21681 0.23528 0.25674 0.26017 0.27091 0.27745 0.28422 0.29017 0.29263 0.29485 0.31044 0.31412 0.33320 0.34037 0.35016 0.35629 0.36050 0.36805 0.37325 0.37714 0.38153 0.39164 0.40091 0.40459 0.41156 0.41813 0.42565 0.44344 0.45508 0.45895 0.46718 0.48346 0.50676 0.51681 0.52850 0.55096 0.58101 0.59713 0.61039 0.61929 0.64073 0.65024 0.66369 0.69036 0.70640 0.74976 0.77981 0.79772 0.82214 0.83589 0.86908 0.88488 0.91846 0.92763 0.94557 0.94949 0.95689 0.97776 0.98648 1.03307 1.03888 1.04503 1.05335 1.08833 1.09374 1.11146 1.14018 1.14986 1.15352 1.16475 1.19257 1.24232 1.25972 1.27688 1.29838 1.31011 1.41892 1.47414 1.47946 1.73265 22.27699 22.49608 22.50236 22.54717 22.57985 22.63201 22.64272 22.64842 22.65621 22.67231 22.76640 31.46336 31.50702 41.57977 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 N C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.241023 -0.265003 -0.428554 0.271623 -0.706290 -0.684286 -0.718240 0.193771 0.270103 -0.371082 -0.362508 -0.232231 -0.219638 -0.228082 0.203973 0.222747 0.207948 0.256688 0.211842 0.202436 0.197767 0.210666 0.248294 0.269366 0.294056 0.231602 0.272114 0.228585 0.231643 0.231713 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O N N C C C C C C C C C C C -0.241023 0.004363 -0.134498 0.271623 -0.071623 -0.013319 -0.061513 0.193771 0.270103 -0.139481 -0.090394 -0.003646 0.012005 0.003631 0.00000 9.30404893e-02 1.73147353e+00 5.10118796e-01 1.85372406e+02 -4.05434729e+00 1.31914692e+02 -1.55337889e+01 -8.10198631e+00 9.10871948e+01 -1.6956 0.0001 0.0003 0.0005 6.2695 15.2394 37.5783 43.2613 50.5029 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 37.3894 43.2352 50.3803 80.2507 135.0781 164.5834 188.6562 236.4977 243.3052 260.7004 265.8312 291.7521 338.4947 360.0635 392.7483 404.4605 417.5231 430.4526 473.6734 499.0373 582.0377 592.6012 615.8354 681.6406 692.7845 706.6116 747.7547 790.7552 857.3297 862.4761 896.0707 904.6126 927.3470 935.7724 942.2607 983.6901 989.6474 1003.7910 1011.9008 1014.4230 1030.9307 1045.2120 1084.1864 1173.1639 1176.9655 1189.2952 1217.3770 1238.1097 1255.6869 1260.9396 1315.7164 1367.6561 1371.9896 1382.9682 1393.8330 1417.6390 1434.4352 1450.7789 1460.1517 1466.6574 1473.0317 1476.3584 1486.7740 1492.5440 1514.4612 1583.5285 1609.6543 1626.6850 2963.3283 2973.4938 2987.5153 3056.0997 3064.9181 3070.7016 3079.7107 3098.2878 3107.1797 3121.0355 3131.5640 3144.0690 3156.6249 3168.5421 3408.6860 3425.0545 3.1257 4.5076 3.3226 5.4012 3.5451 3.6785 1.1158 1.8823 1.1830 1.2634 2.7812 5.0113 2.4341 2.5222 4.2709 2.8204 2.0004 2.0036 3.3010 3.0359 1.2942 3.5368 5.4923 5.7673 4.3128 1.5531 3.2613 2.3606 1.5241 3.2711 1.9680 1.9509 1.5138 1.4634 1.2200 1.4543 4.9558 1.3396 1.4245 3.6036 1.5041 2.2709 1.6219 1.0737 2.6984 1.2124 2.9275 2.9736 3.1424 2.7983 1.3277 1.2113 1.2265 9.1423 1.2069 1.2924 2.0309 1.0544 1.0554 1.0486 1.1312 1.7976 1.1152 1.0839 1.4398 6.2032 6.0564 8.0434 1.0355 1.0383 1.0360 1.0996 1.0969 1.0981 1.0984 1.1006 1.1000 1.0861 1.0875 1.0924 1.0957 1.1008 1.0761 1.0755 0.0026 0.0050 0.0050 0.0205 0.0381 0.0587 0.0234 0.0620 0.0413 0.0506 0.1158 0.2513 0.1643 0.1927 0.3881 0.2718 0.2055 0.2187 0.4364 0.4455 0.2583 0.7318 1.2273 1.5788 1.2196 0.4569 1.0744 0.8697 0.6600 1.4336 0.9310 0.9406 0.7670 0.7550 0.6382 0.8291 2.8597 0.7953 0.8594 2.1849 0.9419 1.4617 1.1233 0.8707 2.2023 1.0104 2.5562 2.6856 2.9193 2.6214 1.3542 1.3349 1.3603 10.3022 1.3814 1.5304 2.4620 1.3076 1.3258 1.3290 1.4462 2.3085 1.4525 1.4226 1.9457 9.1647 9.2455 12.5400 5.3573 5.4086 5.4477 6.0511 6.0711 6.1006 6.1382 6.2247 6.2569 6.2331 6.2836 6.3621 6.4327 6.5113 7.3667 7.4334 0.0320 1.7754 1.0408 3.2516 5.0096 2.9056 0.3194 1.0623 0.2650 0.3941 3.2056 3.2537 1.9025 4.1623 4.9542 0.3672 32.9433 30.8708 3.7373 52.0631 91.7135 17.2337 5.7946 5.2968 5.4843 94.5470 14.8838 21.3278 2.8330 19.9859 0.7591 1.0290 4.2991 4.0384 0.3212 1.7794 0.0115 0.5285 1.5844 34.2950 0.6885 14.7770 9.7564 0.9229 2.0981 13.0751 126.2932 25.8920 50.7918 61.6510 0.2144 33.8680 23.3727 0.6314 12.7939 28.0415 13.7178 4.3716 3.6744 3.1324 12.1056 15.2147 28.3413 26.3464 56.5409 22.5089 5.9745 129.0738 26.3576 36.6279 15.2798 35.8556 7.3097 41.6547 73.6062 15.0111 29.1202 7.0063 3.2566 24.1594 18.1535 20.6147 35.7643 2.1956 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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