Gaussian 09 GINC-KIMIK2035 CBGUSER 000124345 EM64L-G09RevD.01 27-Aug-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 230.1133999999999 0 1 AuxInfo=1/0/N:16,14,13,12,10,9,11,15,17,8,7,6,4,3,2,5,1/CRV:1.3,3.3,8.3,9.3,11.2,16.1/rA:30OOOOO1NN2NCCCCC3CC3C3C3HHHHHHHHHHHHH/rB:;;;;;;;s2;s3s9;s1s9;s1s10;s11;s4s12;s5s6s13;s7s13;s6s7s8;s9;s10;s11;s12;s14;s14;s2;s3;s16;s4;s6;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20361.inp" -scrdir="/scratch/" chk=000124345.chk nprocshared=4 mem=7GB #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 000124345 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 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 2 2 3 3 4 4 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 16 11 12 9 24 10 25 14 27 15 15 17 28 16 17 17 29 30 10 11 18 12 19 13 20 14 21 15 16 22 23 26 1.4393 1.4451 1.4136 0.9721 1.4272 0.9716 1.4169 0.9723 1.2269 1.3827 1.389 1.0157 1.3711 1.3041 1.3699 1.0142 1.0142 1.5152 1.5223 1.0969 1.5239 1.093 1.4904 1.0966 1.5226 1.0959 1.4871 1.3413 1.0938 1.0945 1.0848 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 11 9 10 14 15 15 17 16 17 17 29 2 2 2 10 10 11 3 3 3 9 9 12 1 1 1 9 9 13 1 1 1 10 10 14 11 11 15 4 4 4 12 12 22 5 5 6 7 7 13 6 6 7 1 2 3 4 6 6 6 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 12 24 25 27 17 28 28 17 29 30 30 10 11 18 11 18 18 9 12 19 12 19 19 9 13 20 13 20 20 10 14 21 14 21 21 15 16 16 12 22 23 22 23 23 6 13 13 13 26 26 7 8 8 109.204 107.6221 109.0828 107.1601 123.8818 117.9677 118.1506 117.0108 121.1876 121.4417 117.3708 113.0066 111.9181 108.5815 101.8612 109.6319 111.7608 109.5654 108.9014 107.7133 101.9854 113.8093 114.6876 106.052 109.0694 106.5427 113.5958 111.4764 109.7746 106.085 108.0755 106.7783 113.1781 112.3199 110.0352 118.5169 124.3351 117.148 108.6721 107.7595 108.6112 111.9285 110.711 109.0587 124.2486 122.0189 113.7326 126.547 113.29 120.1625 121.6798 115.751 122.5692 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 12 12 12 11 11 11 24 24 24 25 25 25 27 27 27 17 17 28 28 15 15 28 28 17 17 16 16 29 29 30 30 2 2 2 11 11 11 18 18 18 2 2 2 10 10 10 18 18 18 3 3 3 9 9 9 19 19 19 1 1 9 9 20 20 1 1 1 10 10 10 21 21 21 11 11 16 16 11 11 15 15 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 11 11 11 12 12 12 9 9 9 10 10 10 14 14 14 15 15 15 15 17 17 17 17 16 16 17 17 17 17 17 17 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 9 13 20 10 14 21 10 11 18 9 12 19 12 22 23 5 13 5 13 7 8 7 8 13 26 6 8 6 7 6 7 3 12 19 3 12 19 3 12 19 1 13 20 1 13 20 1 13 20 1 14 21 1 14 21 1 14 21 15 16 15 16 15 16 4 22 23 4 22 23 4 22 23 5 6 5 6 7 26 7 26 -13.6401 -136.3353 105.2339 -10.8636 110.8049 -130.848 176.2084 61.9061 -61.9328 -65.8622 44.9092 169.8556 179.666 -58.8568 59.155 179.9886 -0.0226 -0.0006 179.9883 0.0177 -179.9859 -179.9931 0.0032 -0.0187 179.7359 0.0034 -179.9927 -179.9751 0.0213 -0.0342 179.9621 -42.7016 -157.9726 77.9461 77.5345 -37.7366 -161.8179 -163.9681 80.7609 -43.3204 153.4433 -86.777 37.8748 32.4467 152.2264 -83.1218 -84.5208 35.2589 159.9107 -84.9972 156.6615 31.3072 30.7593 -87.582 147.0637 154.2493 35.9081 -89.4462 -147.4247 32.5717 94.5245 -85.479 -31.0384 148.9581 62.3479 -56.5418 -178.4481 179.5271 60.6374 -61.2689 -53.8986 -172.7883 65.3054 -0.006 -179.9952 179.9972 0.0081 -179.9842 0.2766 0.0124 -179.7269 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 175 180 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= 8256 NPrTT= 42591 LenC2= 7481 LenP2D= 25011. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 1.20D-03 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 175 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00082 0.00410 0.00490 0.00723 0.01054 0.01422 0.01497 0.01516 0.01872 0.02031 0.02092 0.02111 0.02408 0.02513 0.02738 0.03139 0.03660 0.04054 0.04222 0.04474 0.05209 0.05510 0.05553 0.05810 0.06128 0.06197 0.06445 0.06754 0.07270 0.07757 0.09508 0.11195 0.11365 0.13517 0.14153 0.15273 0.15603 0.15970 0.16006 0.16032 0.16323 0.17301 0.18235 0.18876 0.20003 0.21910 0.22468 0.22876 0.23488 0.24075 0.25021 0.25156 0.27419 0.29310 0.30174 0.30842 0.32417 0.33376 0.34033 0.34089 0.34205 0.34407 0.34485 0.34509 0.35376 0.36076 0.37844 0.41238 0.42776 0.43323 0.44569 0.45080 0.45128 0.45285 0.45321 0.48804 0.51041 0.52620 0.53183 0.53748 0.55302 0.59051 0.61871 0.86330 RFO step: Lambda=-3.44499628D-07. 1 2 3 0.00128576 0.00000121 0.00000000 0.00000539 0.00000535 0.00000535 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 2.77967 2.82974 2.74351 1.91553 2.75712 1.89455 2.77525 1.87048 2.43013 2.68991 2.62549 1.93852 2.61570 2.53702 2.59941 1.92343 1.92004 2.94380 2.94667 2.09550 2.93331 2.09525 2.85310 2.10607 2.87953 2.08980 2.73405 2.63971 2.09929 2.10137 2.06477 1.87016 1.87056 1.82871 1.90969 2.14825 2.00037 2.13437 2.03995 2.03337 2.15699 2.09265 1.88513 1.99533 1.95204 1.77460 1.93354 1.91513 1.90635 1.90425 1.91979 1.82886 1.93731 1.96468 1.81000 1.89872 1.92809 2.03689 1.86640 1.92023 1.85858 1.89809 1.90010 1.99864 1.89202 1.91383 2.06611 2.14716 2.06939 1.87333 1.94551 1.93154 1.91471 1.89116 1.90661 2.05997 2.22346 1.99973 2.17730 2.02471 2.08117 2.13143 2.07244 2.07931 -0.63917 -2.81839 1.35530 0.31755 2.47967 -1.71902 2.76626 0.80510 -1.38480 0.50213 2.49192 -1.62819 -3.05471 -0.95765 1.16801 -3.11082 0.02345 0.00981 -3.13910 -0.00565 3.13328 -3.12470 0.01424 0.01207 -3.12994 -0.01261 3.13166 3.13933 -0.00484 0.01831 -3.12586 -0.56374 -2.60194 1.55599 1.54162 -0.49658 -2.62183 -2.70720 1.53779 -0.58747 2.72424 -1.47171 0.68603 0.69796 2.78520 -1.34025 -1.34978 0.73747 2.89520 -1.90817 2.27661 0.13379 0.13147 -1.96693 2.17343 2.23870 0.14029 -2.00252 3.02320 -0.15361 0.98418 -2.19263 -1.14567 1.96071 1.24613 -0.87041 -2.95057 -2.96076 1.20590 -0.87427 -0.82977 -2.94631 1.25671 -0.06488 3.08484 3.11033 -0.02313 -3.09970 0.04233 0.00662 -3.13454 0.00006 -0.00005 0.00001 0.00001 0.00000 -0.00005 -0.00001 0.00001 -0.00013 -0.00006 0.00005 0.00002 -0.00001 0.00007 -0.00006 0.00000 0.00001 0.00009 0.00001 -0.00002 0.00007 -0.00001 -0.00001 0.00002 0.00008 0.00000 -0.00006 0.00008 0.00005 0.00000 0.00002 -0.00002 0.00011 0.00007 0.00004 0.00002 0.00000 -0.00002 -0.00002 0.00001 0.00001 -0.00002 -0.00001 0.00002 0.00002 0.00000 0.00000 -0.00003 -0.00001 0.00007 -0.00002 -0.00005 0.00004 -0.00003 0.00001 -0.00006 0.00003 0.00004 -0.00001 -0.00001 0.00005 -0.00004 0.00000 -0.00003 0.00000 0.00002 -0.00003 0.00000 0.00003 -0.00002 0.00003 0.00001 -0.00003 0.00001 0.00000 0.00006 -0.00006 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00004 -0.00001 0.00001 -0.00002 -0.00002 -0.00003 -0.00004 -0.00003 0.00001 -0.00001 -0.00002 0.00002 -0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00004 -0.00001 0.00003 0.00005 0.00001 0.00005 0.00002 -0.00003 0.00001 0.00001 -0.00003 -0.00003 0.00001 -0.00003 -0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00003 0.00002 -0.00001 0.00002 0.00001 -0.00001 0.00003 0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00001 0.00001 -0.00001 0.00011 -0.00006 0.00017 0.00002 -0.00020 -0.00020 -0.00009 -0.00002 -0.00019 0.00015 -0.00020 0.00003 -0.00011 0.00020 -0.00005 0.00000 0.00000 0.00022 -0.00025 0.00001 -0.00008 -0.00004 0.00002 0.00001 0.00002 -0.00001 -0.00015 0.00006 -0.00001 0.00006 0.00002 -0.00007 0.00028 0.00006 0.00001 0.00003 -0.00012 0.00008 -0.00004 -0.00003 0.00001 0.00001 0.00009 -0.00008 0.00007 -0.00007 -0.00014 0.00010 0.00009 0.00026 -0.00029 -0.00017 0.00029 -0.00017 0.00010 -0.00009 0.00003 0.00021 -0.00009 -0.00016 0.00011 -0.00002 0.00008 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0.00000 0.00001 0.00025 0.00010 -0.00010 0.00044 0.00002 -0.00010 0.00007 0.00015 0.00004 -0.00006 0.00007 0.00013 -0.00006 0.00004 -0.00029 0.00037 0.00037 0.00017 0.00003 0.00007 -0.00009 -0.00004 0.00008 0.00005 -0.00013 -0.00019 -0.00005 -0.00002 0.00010 0.00011 0.00006 -0.00006 0.00052 0.00018 -0.00005 -0.00003 -0.00054 0.00001 -0.00016 0.00015 0.00008 0.00011 -0.00016 0.00010 -0.00036 0.00024 -0.00012 -0.00004 0.00020 -0.00018 0.00003 0.00015 -0.00002 0.00022 0.00013 -0.00027 -0.00006 -0.00002 0.00024 -0.00016 -0.00008 -0.00007 0.00001 0.00006 0.00002 -0.00001 -0.00001 -0.00123 -0.00124 -0.00103 0.00210 0.00180 0.00197 -0.00020 -0.00017 -0.00020 -0.00179 -0.00161 -0.00183 0.00079 0.00057 0.00080 -0.00055 -0.00068 0.00024 0.00010 0.00024 0.00074 -0.00060 -0.00010 -0.00068 0.00032 0.00044 -0.00006 -0.00025 0.00024 -0.00045 0.00003 0.00209 0.00155 0.00225 0.00200 0.00146 0.00216 0.00217 0.00163 0.00233 -0.00033 -0.00048 -0.00055 -0.00013 -0.00028 -0.00036 -0.00034 -0.00049 -0.00056 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-0.00072 0.00142 0.00086 0.00099 -0.00203 -0.00195 -0.00210 -0.00226 -0.00206 -0.00251 0.00086 0.00065 0.00074 -0.00058 -0.00021 -0.00002 0.00035 -0.00010 0.00039 -0.00070 -0.00021 -0.00031 0.00044 0.00035 -0.00014 -0.00059 -0.00011 -0.00040 0.00008 0.00198 0.00118 0.00202 0.00181 0.00100 0.00185 0.00200 0.00119 0.00204 -0.00019 -0.00027 -0.00047 -0.00004 -0.00011 -0.00031 -0.00009 -0.00016 -0.00036 -0.00180 -0.00123 -0.00125 -0.00151 -0.00095 -0.00096 -0.00173 -0.00117 -0.00118 0.00143 0.00075 0.00128 0.00061 0.00130 0.00062 0.00014 0.00011 0.00027 -0.00009 -0.00012 0.00004 -0.00009 -0.00013 0.00004 0.00002 -0.00040 0.00066 0.00025 0.00069 -0.00008 0.00000 -0.00077 2.77976 2.82938 2.74371 1.91550 2.75684 1.89442 2.77517 1.87047 2.42983 2.68997 2.62542 1.93858 2.61558 2.53728 2.59927 1.92343 1.92005 2.94427 2.94651 2.09541 2.93368 2.09522 2.85301 2.10615 2.87970 2.08983 2.73383 2.63984 2.09941 2.10137 2.06483 1.86984 1.87121 1.82914 1.90987 2.14831 2.00032 2.13437 2.03987 2.03343 2.15704 2.09253 1.88503 1.99520 1.95210 1.77465 1.93351 1.91529 1.90638 1.90502 1.91968 1.82866 1.93756 1.96396 1.81012 1.89847 1.92828 2.03717 1.86642 1.91991 1.85881 1.89770 1.90042 1.99826 1.89214 1.91397 2.06574 2.14737 2.06953 1.87334 1.94565 1.93161 1.91446 1.89122 1.90656 2.06027 2.22325 1.99964 2.17728 2.02481 2.08109 2.13143 2.07256 2.07919 -0.64005 -2.81955 1.35458 0.31897 2.48053 -1.71803 2.76423 0.80316 -1.38690 0.49988 2.48986 -1.63070 -3.05385 -0.95701 1.16875 -3.11140 0.02324 0.00979 -3.13875 -0.00575 3.13368 -3.12540 0.01403 0.01176 -3.12950 -0.01225 3.13151 3.13874 -0.00495 0.01791 -3.12578 -0.56176 -2.60076 1.55802 1.54343 -0.49557 -2.61998 -2.70521 1.53898 -0.58543 2.72405 -1.47197 0.68556 0.69792 2.78509 -1.34056 -1.34986 0.73730 2.89484 -1.90997 2.27538 0.13255 0.12996 -1.96788 2.17247 2.23697 0.13913 -2.00370 3.02462 -0.15286 0.98546 -2.19202 -1.14437 1.96133 1.24627 -0.87030 -2.95030 -2.96084 1.20577 -0.87423 -0.82986 -2.94644 1.25675 -0.06486 3.08445 3.11099 -0.02288 -3.09901 0.04224 0.00662 -3.13531 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000134 0.000030 0.005747 0.001286 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.640865e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 2 2 3 3 4 4 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 16 11 12 9 24 10 25 14 27 15 15 17 28 16 17 17 29 30 10 11 18 12 19 13 20 14 21 15 16 22 23 26 1.4709 1.4974 1.4518 1.0137 1.459 1.0026 1.4686 0.9898 1.286 1.4234 1.3894 1.0258 1.3842 1.3425 1.3755 1.0178 1.016 1.5578 1.5593 1.1089 1.5522 1.1088 1.5098 1.1145 1.5238 1.1059 1.4468 1.3969 1.1109 1.112 1.0926 -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 = -0.0001|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 11 9 10 14 15 15 17 16 17 17 29 2 2 2 10 10 11 3 3 3 9 9 12 1 1 1 9 9 13 1 1 1 10 10 14 11 11 15 4 4 4 12 12 22 5 5 6 7 7 13 6 6 7 1 2 3 4 6 6 6 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 12 24 25 27 17 28 28 17 29 30 30 10 11 18 11 18 18 9 12 19 12 19 19 9 13 20 13 20 20 10 14 21 14 21 21 15 16 16 12 22 23 22 23 23 6 13 13 13 26 26 7 8 8 107.1523 107.1749 104.7773 109.4173 123.0855 114.6128 122.2904 116.8807 116.5034 123.5863 119.8999 108.0101 114.324 111.8437 101.6773 110.7839 109.729 109.2261 109.1055 109.9957 104.7859 110.9999 112.5681 103.7056 108.7888 110.4714 116.7051 106.9366 110.0211 106.4885 108.7527 108.8678 114.5139 108.4048 109.6544 118.3795 123.0232 118.5674 107.3336 111.4694 110.6689 109.7049 108.3554 109.2406 118.0275 127.395 114.5759 124.7501 116.0074 119.2425 122.1221 118.7421 119.1356 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 12 12 12 11 11 11 24 24 24 25 25 25 27 27 27 17 17 28 28 15 15 28 28 17 17 16 16 29 29 30 30 2 2 2 11 11 11 18 18 18 2 2 2 10 10 10 18 18 18 3 3 3 9 9 9 19 19 19 1 1 9 9 20 20 1 1 1 10 10 10 21 21 21 11 11 16 16 11 11 15 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 11 11 11 12 12 12 9 9 9 10 10 10 14 14 14 15 15 15 15 17 17 17 17 16 16 17 17 17 17 17 17 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 9 13 20 10 14 21 10 11 18 9 12 19 12 22 23 5 13 5 13 7 8 7 8 13 26 6 8 6 7 6 7 3 12 19 3 12 19 3 12 19 1 13 20 1 13 20 1 13 20 1 14 21 1 14 21 1 14 21 15 16 15 16 15 16 4 22 23 4 22 23 4 22 23 5 6 5 6 7 26 7 -36.6216 -161.4819 77.6528 18.1945 142.0747 -98.4928 158.4948 46.1289 -79.3433 28.7702 142.7766 -93.2883 -175.0221 -54.8695 66.9223 -178.237 1.3437 0.5619 -179.8574 -0.3237 179.5239 -179.0319 0.8157 0.6914 -179.3325 -0.7223 179.4306 179.8704 -0.2774 1.0492 -179.0986 -32.3001 -149.08 89.1518 88.3281 -28.4518 -150.2199 -155.1114 88.1087 -33.6594 156.0874 -84.3225 39.3067 39.99 159.5801 -76.7907 -77.3364 42.2537 165.8829 -109.3302 130.4402 7.6657 7.5326 -112.697 124.5285 128.2679 8.0383 -114.7362 173.2163 -8.8012 56.3892 -125.6283 -65.642 112.3404 71.3978 -49.8706 -169.0553 -169.6388 69.0928 -50.0919 -47.5425 -168.811 72.0043 -3.7174 176.7486 178.2087 -1.3253 -177.5995 2.4251 0.3793 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 230.1133999999999 AuxInfo=1/0/N:16,14,13,12,10,9,11,15,17,8,7,6,4,3,2,5,1/CRV:1.3,3.3,8.3,9.3,11.2,16.1/rA:30OOOOO1NN2NCCCCC3CC3C3C3HHHHHHHHHHHHH/rB:;;;;;;;s2;s3s9;s1s9;s1s10;s11;s4s12;s5s6s13;s7s13;s6s7s8;s9;s10;s11;s12;s14;s14;s2;s3;s16;s4;s6;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.587545 0.000000 3.019949 2.722128 0.000000 2.802924 5.703791 4.761703 0.000000 4.148241 3.321416 4.991528 6.750384 0.000000 4.731871 4.773013 6.532266 6.725198 2.307876 0.000000 4.152271 5.336694 6.629416 5.196001 4.071799 2.352148 0.000000 6.252267 6.771825 8.491542 7.531079 4.643835 2.336547 2.345343 0.000000 2.366569 1.413592 2.404403 4.299778 3.602185 4.600280 4.571691 6.386162 0.000000 2.372958 2.443035 1.427190 3.763127 4.862087 5.958140 5.673527 7.682634 1.515224 0.000000 1.439283 2.433559 2.912215 4.042042 2.861787 3.771273 3.798588 5.621503 1.522310 2.358295 0.000000 1.445125 3.632540 2.401702 2.389026 5.201644 5.924434 5.210215 7.406381 2.361596 1.523889 2.351222 0.000000 2.386287 3.223027 4.381574 4.557041 2.377234 2.403781 2.422647 4.131244 2.520900 3.681645 1.490365 3.520674 0.000000 2.402557 4.519381 3.733361 1.416895 6.116855 6.353066 5.104625 7.422603 3.150269 2.543073 3.325218 1.522645 4.059653 0.000000 3.699363 3.573091 5.205831 6.034947 1.226871 1.382654 2.844949 3.641793 3.440253 4.761286 2.559056 4.851419 1.487075 5.517496 0.000000 2.814354 4.259047 5.288226 4.151108 3.542571 2.656548 1.371105 3.569814 3.329775 4.337143 2.505045 3.861072 1.341287 3.909885 2.414678 0.000000 4.910619 5.520402 7.129633 6.368331 3.578443 1.389026 1.304077 1.369907 5.058761 6.332002 4.253696 6.066517 2.763362 6.176780 2.445906 2.281369 0.000000 2.845423 2.046832 3.335246 4.186375 4.068290 4.565394 4.185143 6.046387 1.096868 2.148443 2.181427 2.763288 2.647484 2.996884 3.649084 3.068018 4.785781 0.000000 3.326654 2.905921 2.044696 4.064985 5.739335 6.750464 6.336120 8.364533 2.197213 1.093013 3.346690 2.215465 4.537110 2.710830 5.617630 5.053356 7.048839 2.443286 0.000000 2.042794 2.580348 2.802645 4.830318 2.525413 3.996695 4.513061 6.072303 2.177727 2.806110 1.096650 2.946271 2.128319 4.184210 2.659583 3.332235 4.742600 3.076186 3.860951 0.000000 2.050278 4.413830 2.506663 2.600721 5.886931 6.750014 6.079425 8.264262 3.290991 2.188977 3.131855 1.095872 4.370402 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2.882588 4.855230 3.050856 4.161038 4.441717 6.117593 2.164723 2.749081 1.114485 2.792710 2.161878 4.233565 2.875540 3.230631 4.774389 3.079706 3.822187 0.000000 2.129859 4.204006 2.407005 2.554021 5.765324 6.717384 6.220084 8.353922 3.232119 2.171716 2.956995 1.105875 4.330183 2.162967 5.491091 4.843699 7.002660 3.925894 2.909115 2.965093 0.000000 2.618397 4.846271 4.237166 2.141289 6.168904 6.608173 5.726004 7.855748 3.462331 2.915136 3.657781 2.167378 4.445522 1.110898 5.646392 4.548635 6.626385 3.193261 2.809514 4.500347 3.077282 0.000000 3.407465 5.124758 3.626953 2.132173 7.015513 7.877358 7.212989 9.365494 3.985477 2.745235 4.392883 2.150731 5.572736 1.111998 6.725569 5.918236 8.065870 4.074149 2.442438 4.908988 2.561933 1.812401 0.000000 3.975569 1.013657 3.464755 6.608140 1.716409 3.884097 5.252754 6.231612 2.001087 3.284452 2.603433 4.308428 2.991409 5.515218 2.570379 4.374144 5.022237 2.512034 3.880531 2.637778 4.838591 5.439486 5.933914 0.000000 3.829610 1.933520 1.002550 5.547021 4.333876 6.263666 6.955085 8.485123 2.359275 1.969767 3.175847 3.208765 4.499694 4.462084 4.841224 5.717672 7.150992 3.316501 2.554491 2.866631 3.289991 4.883763 4.479578 2.771077 0.000000 2.369482 5.152206 5.614352 4.310731 4.584592 3.799876 2.106202 4.446402 3.995259 4.650381 2.771504 3.811619 2.153201 4.262818 3.438558 1.092628 3.294262 3.962216 5.363670 3.471153 4.381355 3.976209 5.351425 5.022493 5.887522 0.000000 3.784580 6.802059 5.512553 0.989813 8.046818 8.264928 6.904413 9.210516 5.440624 4.583409 5.200887 3.280650 6.004048 2.025591 7.387438 5.781757 8.043418 5.432470 4.628263 5.778263 3.504182 2.385006 2.447302 7.396930 6.382899 4.869938 0.000000 5.746021 5.057921 7.190382 8.564472 2.463309 1.025822 3.323472 2.620857 5.131355 6.638016 4.602413 6.930716 3.327061 7.889410 2.072387 3.733355 2.122582 5.044929 7.300000 4.859367 7.547309 7.485072 8.710407 4.145361 6.727110 4.825600 9.230686 0.000000 6.631701 7.732321 9.290758 8.798322 5.595929 3.282082 2.497173 1.017833 7.170516 8.428291 6.204431 8.082917 4.717919 8.612483 4.510862 3.872017 2.043938 6.886015 9.076519 6.695339 8.707468 8.068879 9.644277 7.053868 9.165224 4.537142 9.233943 3.628255 0.000000 7.062869 7.292764 9.207765 9.577951 4.834586 2.632159 3.284978 1.016040 7.056624 8.481293 6.280964 8.440615 4.789821 9.166232 4.053589 4.433346 2.114417 6.814630 9.128732 6.657743 9.075347 8.644338 10.119802 6.464170 8.894793 5.361076 10.111168 2.461654 1.760497 0.000000 0.7912232 0.2792330 0.2138256 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= 191 191 191 191 191 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 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= 8256 NPrTT= 42591 LenC2= 7379 LenP2D= 24423. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 1.23D-03 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 189 189 189 189 190 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -889.646119608911 -889.476734660641 0.169384948270 -889.888905636419 -0.412170975778 -889.916522972465 -0.027617336047 -889.992781137950 -0.076258165484 -890.003407487261 -0.010626349311 -890.004737957764 -0.001330470503 -890.004858115547 -0.000120157782 -890.004870404426 -0.000012288879 -890.004912750791 -0.000042346365 -890.004912789739 -0.000000038948 -890.004912982287 -0.000000192549 -890.004913007549 -0.000000025261 -890.004913036016 -0.000000028467 -890.004913036900 -0.000000000884 -890.004913036966 -0.000000000065 -890.004913036973 -0.000000000007 -890.004913037 17 8.875503123387e+02 -4.693123565455e+03 1.612029880377e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329269. IVT= 136210 IEndB= 136210 NGot= 939524096 MDV= 753017416 LenX= 753017416 LenY= 752978559 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.54506291e+00 1.31219429e+00 -1.33019040e+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 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.005199459 0.016407609 0.020405215 0.015557167 -0.022045940 -0.007031810 0.027220445 -0.017031428 -0.004334962 -0.001862751 0.015713806 0.028560389 0.000342404 -0.064692481 0.014272078 -0.025402924 0.003612720 -0.002719564 -0.001036547 0.024457680 -0.007180303 -0.012031308 0.000416717 -0.001662302 -0.005745307 0.001610376 -0.010603525 0.005624892 -0.000156555 0.002030916 -0.018775050 0.002847746 0.009753806 0.008173211 0.022875947 -0.013582296 -0.017228753 -0.039561006 0.008992377 0.007068180 -0.007743901 -0.008075805 0.037639607 0.050678082 -0.008350137 0.008310934 0.041019624 -0.012068927 -0.012900590 -0.011377537 0.002434673 -0.004057725 0.011864159 -0.003745405 0.004448082 -0.001093793 -0.002087096 -0.004255977 -0.013769416 -0.002206022 0.007896441 0.000669842 0.000029274 -0.007506186 -0.010379707 -0.010857084 0.010889875 -0.006708720 -0.008638251 -0.015787664 -0.008074233 -0.000144855 -0.007315324 -0.003753937 0.014952414 0.006035195 0.004904135 0.002563301 -0.000674929 0.017026452 -0.003522580 -0.002563700 -0.009945530 0.002744225 0.005215251 0.003595110 -0.000330089 -0.002077491 -0.001365823 0.000402344 0.064692481 0.015410074 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -890.057243331320 -890.057336228610 -0.000092897290 -890.057334353347 0.000001875263 -890.057336995343 -0.000002641996 -890.057410494447 -0.000073499104 -890.057410361907 0.000000132540 -890.057410739652 -0.000000377745 -890.057410798127 -0.000000058476 -890.057410850613 -0.000000052486 -890.057410851125 -0.000000000512 -890.057410851186 -0.000000000060 -890.057410851194 -0.000000000008 -890.057410851 12 8.861571636729e+02 -4.626013279535e+03 1.579549162959e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329269. IVT= 136210 IEndB= 136210 NGot= 939524096 MDV= 753017416 LenX= 753017416 LenY= 752978559 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.761931 -18.761630 -18.755025 -18.747509 -18.737323 -14.084165 -14.058645 -14.013896 -10.052757 -10.031490 -9.958179 -9.956310 -9.952524 -9.947528 -9.944795 -9.943117 -9.930300 -0.983488 -0.950022 -0.943604 -0.925472 -0.917846 -0.898859 -0.862223 -0.849220 -0.743023 -0.698238 -0.678116 -0.638220 -0.624025 -0.594848 -0.558739 -0.546498 -0.523647 -0.505119 -0.497301 -0.477681 -0.468525 -0.455475 -0.446735 -0.436025 -0.428850 -0.420517 -0.406182 -0.386455 -0.376025 -0.369294 -0.361339 -0.354425 -0.336522 -0.331685 -0.306609 -0.299395 -0.280774 -0.278134 -0.269313 -0.263670 -0.242143 -0.236231 -0.218021 -0.216778 -0.213648 -0.204634 -0.196699 -0.083571 -0.048197 0.011308 0.030305 0.043871 0.052020 0.055550 0.069708 0.079804 0.087111 0.094328 0.113468 0.128624 0.128723 0.135858 0.146805 0.150658 0.152862 0.160582 0.163794 0.177299 0.187570 0.192570 0.204039 0.208092 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13242 0.85928 0.94615 0.94095 0.97489 1.07324 1.34930 0.23203 0.32672 0.46731 1.13227 0.85956 0.93446 0.91056 1.13750 0.99319 1.32900 0.37601 0.28921 0.52685 1.13234 0.85946 0.94388 0.91666 1.23293 1.02359 1.18579 0.46515 0.25723 0.44112 1.13237 0.85947 0.94687 0.91870 1.33858 0.96715 1.12566 0.51505 0.21282 0.42437 1.13245 0.85929 0.95885 0.88412 1.26056 1.04263 1.09153 0.46046 0.23513 0.41875 1.15917 0.83109 0.83241 0.71928 0.99284 0.98298 1.14613 0.17204 0.11697 0.45897 1.15968 0.83042 0.88205 0.72268 0.94350 1.08700 0.92305 -0.03654 0.22904 0.30978 1.15903 0.83140 0.81883 0.72833 0.94990 1.00398 1.20935 0.16656 0.21675 0.52912 1.17445 0.81404 0.74193 0.55702 0.88962 0.73227 0.92425 0.10460 0.08793 0.19829 1.17443 0.81404 0.73961 0.57746 0.87093 0.82748 0.85433 0.13105 0.04418 0.12042 1.17441 0.81395 0.73929 0.61833 0.85704 0.77080 0.93736 0.01327 0.05245 0.12684 1.17446 0.81396 0.74933 0.53575 0.71944 0.89034 0.93833 0.01374 -0.00101 0.15243 1.17427 0.81401 0.74823 0.40713 0.90131 0.89755 0.83153 -0.09238 -0.15676 0.26604 1.17441 0.81420 0.74505 0.62591 0.95235 0.77048 0.86535 0.21164 0.06741 0.14549 1.17451 0.81396 0.78496 0.24183 0.83252 0.89570 0.76849 0.04609 0.09316 0.16815 1.17445 0.81400 0.76600 0.56967 0.86967 0.97750 0.72330 0.10211 0.20045 0.19672 1.17441 0.81446 0.78583 0.16100 0.87275 0.85845 0.80384 -0.00863 0.20255 0.16021 0.51498 0.25425 0.51759 0.26580 0.50729 0.25395 0.50872 0.22331 0.51229 0.29019 0.51330 0.28933 0.44771 0.15707 0.46428 0.16073 0.50891 0.18856 0.49086 0.16620 0.48509 0.18152 0.48222 0.16022 0.49108 0.18478 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 O O O N N N C C C C C C C C C H H H H H H H H H H H H H -0.302285 -0.488611 -0.458152 -0.441033 -0.343778 -0.411874 -0.050673 -0.613239 -0.224403 -0.153935 -0.103727 0.013253 0.209068 -0.372284 0.180628 -0.393868 0.175127 0.230772 0.216616 0.238756 0.267971 0.197514 0.197375 0.395220 0.374997 0.302532 0.342941 0.333390 0.357555 0.324144 0.00000 -2.94596436e+00 5.40387616e-01 -1.22561657e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.4879 1.3735 -3.1152 8.2255 -62.9322 -106.4850 -100.3068 12.0421 -7.2402 -8.3133 26.9758 -16.5770 -10.3988 12.0421 -7.2402 -8.3133 -267.0785 20.5979 12.8682 14.9433 16.9548 -46.9083 8.0810 -6.2967 -10.9066 -23.3559 -3025.1608 -1378.6312 -220.0574 54.4471 -20.3097 -2.6982 -125.2230 27.7977 -32.0176 -849.6148 -798.8381 -294.3946 -67.9598 -45.7829 -25.6772 0 -890.0574109 7.866E-9 5.059E-5 20.0558532,-12.3246034,-7.7312498,8.9529874,-5.3828965,-6.1807131 C01 [X(C9H13N3O5)] -2.9459644 0.5403876 -1.2256166 @ 0.000044557 0.000106436 -0.000052978 -0.000031074 0.000047298 -0.000012362 -0.000054310 -0.000091104 -0.000085036 0.000007406 -0.000030111 -0.000025877 0.000006790 0.000140440 0.000035310 0.000116513 -0.000010826 -0.000000950 0.000045136 0.000047803 0.000031311 0.000091325 -0.000009980 0.000020820 -0.000058056 -0.000067685 -0.000028884 0.000114183 -0.000050556 0.000031480 -0.000000060 -0.000054395 -0.000033771 -0.000119105 -0.000021417 0.000118848 0.000005862 -0.000066820 -0.000002418 0.000050623 0.000085747 -0.000032557 -0.000036688 -0.000107206 -0.000014251 -0.000047163 0.000079419 -0.000041607 -0.000120694 -0.000008096 -0.000034706 0.000014769 0.000002280 0.000021324 0.000032951 0.000054556 0.000030298 -0.000028118 -0.000019515 0.000016561 0.000009838 0.000017471 -0.000005116 -0.000039511 -0.000030722 -0.000043093 -0.000006772 -0.000010207 -0.000016363 0.000011419 -0.000054697 0.000072683 0.000037576 0.000031951 0.000054203 0.000017155 0.000014558 0.000008565 -0.000005531 0.000020189 -0.000011707 -0.000022049 -0.000014970 0.000015194 -0.000018701 -0.000005059 -0.000009923 -0.000018270 0.000005223 -0.000004996 230.1133999999999 AuxInfo=1/0/N:16,14,13,12,10,9,11,15,17,8,7,6,4,3,2,5,1/CRV:1.3,3.3,8.3,9.3,11.2,16.1/rA:30OOOOO1NN2NCCCCC3CC3C3C3HHHHHHHHHHHHH/rB:;;;;;;;s2;s3s9;s1s9;s1s10;s11;s4s12;s5s6s13;s7s13;s6s7s8;s9;s10;s11;s12;s14;s14;s2;s3;s16;s4;s6;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2104 CBGUSER 000124345 EM64L-G09RevD.01 27-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C9H13N3O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 230.1133999999999 0 1 AuxInfo=1/0/N:16,14,13,12,10,9,11,15,17,8,7,6,4,3,2,5,1/CRV:1.3,3.3,8.3,9.3,11.2,16.1/rA:30OOOOO1NN2NCCCCC3CC3C3C3HHHHHHHHHHHHH/rB:;;;;;;;s2;s3s9;s1s9;s1s10;s11;s4s12;s5s6s13;s7s13;s6s7s8;s9;s10;s11;s12;s14;s14;s2;s3;s16;s4;s6;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9073.inp" -scrdir="/scratch/" chk=000124345-Freq.chk nprocshared=8 mem=21GB #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 000124345 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 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000295 0.000079 0.067735 0.025161 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.868657e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1270.2495349266 196 460 196 64 64 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 0 230.1133999999999 AuxInfo=1/0/N:16,14,13,12,10,9,11,15,17,8,7,6,4,3,2,5,1/CRV:1.3,3.3,8.3,9.3,11.2,16.1/rA:30OOOOO1NN2NCCCCC3CC3C3C3HHHHHHHHHHHHH/rB:;;;;;;;s2;s3s9;s1s9;s1s10;s11;s4s12;s5s6s13;s7s13;s6s7s8;s9;s10;s11;s12;s14;s14;s2;s3;s16;s4;s6;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.678036 0.000000 3.361372 2.602767 0.000000 2.945270 6.026718 4.676464 0.000000 4.388825 2.678022 4.912225 7.274864 0.000000 4.831932 4.690169 6.606036 7.607935 2.323829 0.000000 4.138952 5.739719 6.952947 6.386101 4.161365 2.390878 0.000000 6.301952 6.974455 8.698748 8.702723 4.701399 2.379164 2.343669 0.000000 2.383690 1.451803 2.460141 4.696684 3.102539 4.508015 4.945118 6.555845 0.000000 2.443599 2.435767 1.459007 3.826651 4.574303 5.958973 6.055923 7.902667 1.557793 0.000000 1.470935 2.530630 3.106048 4.364586 2.962281 3.804155 3.850297 5.672022 1.559310 2.416910 0.000000 1.497433 3.672549 2.453707 2.410838 5.211478 6.091115 5.599513 7.719533 2.463815 1.552240 2.388540 0.000000 2.423570 3.355292 4.572960 5.273464 2.450871 2.415041 2.464019 4.163201 2.612835 3.810688 1.509794 3.704479 0.000000 2.455874 4.841001 3.659078 1.468597 6.377087 7.004987 6.172406 8.375118 3.531191 2.587301 3.621958 1.523781 4.678524 0.000000 3.770330 3.318193 5.194369 6.657800 1.285969 1.423439 2.880797 3.708159 3.161860 4.613054 2.539527 4.882890 1.446797 5.929646 0.000000 2.760699 4.692802 5.632699 5.173232 3.666028 2.707779 1.384170 3.590821 3.747605 4.732179 2.555280 4.224896 1.396875 4.888196 2.444857 0.000000 4.964366 5.704305 7.333313 7.477798 3.612175 1.389352 1.342534 1.375547 5.217702 6.540708 4.296802 6.367737 2.787873 7.089468 2.472984 2.323515 0.000000 2.772350 2.129640 3.387792 4.840558 3.341283 4.424221 4.765272 6.307304 1.108890 2.209591 2.197380 2.955505 2.765474 3.603449 3.260058 3.696557 5.033886 0.000000 3.271729 2.952059 2.112906 4.052611 5.262285 6.656917 6.752299 8.562152 2.212241 1.108756 3.362049 2.227062 4.618057 2.640348 5.354679 5.475604 7.231432 2.424012 0.000000 2.133637 2.619975 2.882588 4.855230 3.050857 4.161038 4.441717 6.117594 2.164723 2.749080 1.114485 2.792709 2.161878 4.233564 2.875541 3.230631 4.774390 3.079706 3.822187 0.000000 2.129859 4.204006 2.407005 2.554021 5.765324 6.717383 6.220084 8.353922 3.232119 2.171717 2.956995 1.105875 4.330182 2.162967 5.491092 4.843700 7.002660 3.925895 2.909115 2.965092 0.000000 2.618396 4.846271 4.237167 2.141289 6.168904 6.608172 5.726004 7.855748 3.462330 2.915136 3.657780 2.167378 4.445521 1.110899 5.646392 4.548635 6.626385 3.193261 2.809514 4.500346 3.077283 0.000000 3.407465 5.124758 3.626954 2.132172 7.015513 7.877358 7.212989 9.365494 3.985477 2.745236 4.392883 2.150732 5.572735 1.111998 6.725570 5.918236 8.065870 4.074149 2.442438 4.908988 2.561934 1.812401 0.000000 3.975569 1.013657 3.464755 6.608139 1.716409 3.884097 5.252754 6.231613 2.001087 3.284451 2.603433 4.308428 2.991409 5.515218 2.570379 4.374144 5.022238 2.512034 3.880530 2.637779 4.838590 5.439485 5.933914 0.000000 3.829610 1.933520 1.002550 5.547021 4.333875 6.263666 6.955085 8.485124 2.359276 1.969767 3.175848 3.208765 4.499694 4.462083 4.841225 5.717673 7.150993 3.316501 2.554491 2.866631 3.289991 4.883763 4.479579 2.771077 0.000000 2.369483 5.152206 5.614353 4.310732 4.584593 3.799875 2.106201 4.446402 3.995259 4.650382 2.771505 3.811620 2.153201 4.262818 3.438558 1.092628 3.294262 3.962217 5.363670 3.471154 4.381355 3.976208 5.351426 5.022493 5.887523 0.000000 3.784580 6.802059 5.512553 0.989813 8.046818 8.264927 6.904413 9.210516 5.440623 4.583409 5.200887 3.280650 6.004047 2.025591 7.387438 5.781757 8.043417 5.432470 4.628263 5.778263 3.504183 2.385006 2.447302 7.396929 6.382899 4.869939 0.000000 5.746020 5.057920 7.190382 8.564472 2.463309 1.025822 3.323471 2.620857 5.131354 6.638016 4.602413 6.930715 3.327061 7.889409 2.072386 3.733354 2.122582 5.044929 7.299999 4.859367 7.547308 7.485071 8.710407 4.145361 6.727110 4.825599 9.230685 0.000000 6.631702 7.732321 9.290759 8.798322 5.595931 3.282083 2.497173 1.017833 7.170516 8.428291 6.204431 8.082917 4.717920 8.612483 4.510863 3.872018 2.043938 6.886016 9.076519 6.695339 8.707469 8.068879 9.644277 7.053869 9.165225 4.537142 9.233943 3.628256 0.000000 7.062869 7.292764 9.207765 9.577951 4.834586 2.632159 3.284977 1.016039 7.056624 8.481292 6.280964 8.440615 4.789821 9.166232 4.053589 4.433345 2.114417 6.814630 9.128732 6.657743 9.075346 8.644337 10.119802 6.464170 8.894793 5.361076 10.111167 2.461654 1.760497 0.000000 C9H13N3O5 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 0 230.1133999999999 AuxInfo=1/0/N:16,14,13,12,10,9,11,15,17,8,7,6,4,3,2,5,1/CRV:1.3,3.3,8.3,9.3,11.2,16.1/rA:30OOOOO1NN2NCCCCC3CC3C3C3HHHHHHHHHHHHH/rB:;;;;;;;s2;s3s9;s1s9;s1s10;s11;s4s12;s5s6s13;s7s13;s6s7s8;s9;s10;s11;s12;s14;s14;s2;s3;s16;s4;s6;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7912232 0.2792330 0.2138256 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= 8256 NPrTT= 42591 LenC2= 7379 LenP2D= 24423. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 1.23D-03 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 189 189 190 190 190 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -889.739938523618 -889.798833552155 -0.058895028537 -889.894047970484 -0.095214418329 -889.047687489820 0.846360480665 -889.990370673429 -0.942683183609 -890.044165425176 -0.053794751747 -890.056952811422 -0.012787386246 -890.057254388366 -0.000301576944 -890.057323998988 -0.000069610621 -890.057343913400 -0.000019914412 -890.057418138698 -0.000074225298 -890.057418058682 0.000000080016 -890.057418366294 -0.000000307612 -890.057418414090 -0.000000047796 -890.057418428024 -0.000000013934 -890.057418428155 -0.000000000131 -890.057418428284 -0.000000000130 -890.057418428305 -0.000000000021 -890.057418428 18 8.861571882954e+02 -4.626013380513e+03 1.579549238862e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190329985. IVT= 136926 IEndB= 136926 NGot= 2818572288 MDV= 2632064892 LenX= 2632064892 LenY= 2632026035 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= 19306 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= 2818571788 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190202022. 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= 19306 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= 9.08D-15 1.08D-09 XBig12= 3.01D+02 8.00D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 9.08D-15 1.08D-09 XBig12= 1.74D+02 2.17D+00. 90 vectors produced by pass 2 Test12= 9.08D-15 1.08D-09 XBig12= 8.15D-01 1.08D-01. 90 vectors produced by pass 3 Test12= 9.08D-15 1.08D-09 XBig12= 4.95D-04 1.77D-03. 70 vectors produced by pass 4 Test12= 9.08D-15 1.08D-09 XBig12= 6.96D-08 3.03D-05. 8 vectors produced by pass 5 Test12= 9.08D-15 1.08D-09 XBig12= 1.19D-11 2.75D-07. 2 vectors produced by pass 6 Test12= 9.08D-15 1.08D-09 XBig12= 1.42D-15 2.92D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 440 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 138.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 188.352 10.153 145.897 -3.736 -1.708 79.742 294.996 32.376 317.131 -14.600 -1.299 132.315 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1334.900S 2017-08-27T01:59:53.000+02:00 -18.76192 -18.76164 -18.75503 -18.74750 -18.73732 -14.08416 -14.05865 -14.01390 -10.05276 -10.03149 -9.95818 -9.95630 -9.95252 -9.94752 -9.94479 -9.94311 -9.93030 -0.98349 -0.95002 -0.94361 -0.92547 -0.91785 -0.89886 -0.86222 -0.84922 -0.74302 -0.69824 -0.67811 -0.63822 -0.62403 -0.59485 -0.55874 -0.54649 -0.52365 -0.50512 -0.49730 -0.47768 -0.46852 -0.45547 -0.44674 -0.43603 -0.42885 -0.42051 -0.40618 -0.38645 -0.37603 -0.36929 -0.36134 -0.35442 -0.33652 -0.33168 -0.30661 -0.29939 -0.28077 -0.27814 -0.26932 -0.26366 -0.24215 -0.23623 -0.21802 -0.21678 -0.21365 -0.20463 -0.19670 -0.08357 -0.04820 0.01130 0.03031 0.04387 0.05202 0.05555 0.06971 0.07981 0.08711 0.09433 0.11347 0.12862 0.12873 0.13586 0.14681 0.15066 0.15287 0.16059 0.16380 0.17730 0.18756 0.19257 0.20405 0.20809 0.21563 0.22976 0.23337 0.24359 0.25504 0.26256 0.26817 0.28534 0.29427 0.29712 0.29941 0.31532 0.32050 0.33345 0.34045 0.35016 0.35643 0.36535 0.37201 0.37461 0.38629 0.39217 0.40847 0.41281 0.42308 0.42894 0.44352 0.45575 0.45971 0.48271 0.48718 0.50967 0.50991 0.51967 0.52549 0.54108 0.56154 0.57900 0.60963 0.63320 0.65311 0.65639 0.66276 0.67328 0.70960 0.73278 0.74111 0.76656 0.78351 0.78690 0.79058 0.80395 0.81137 0.83609 0.84602 0.86950 0.87444 0.88558 0.90813 0.91799 0.94155 0.95264 0.96994 0.99161 1.00316 1.00513 1.01634 1.03152 1.05124 1.05550 1.06572 1.08962 1.09728 1.14253 1.15122 1.16630 1.20045 1.21826 1.23910 1.31184 1.32039 1.32835 1.40051 1.42046 1.47179 1.66704 1.68602 1.72881 1.79240 1.87247 22.31621 22.39654 22.48838 22.52606 22.55895 22.60565 22.62737 22.65123 22.69056 31.39921 31.45078 31.51417 41.48380 41.53322 41.54910 41.56627 41.59681 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 O O O N N N C C C C C C C C C H H H H H H H H H H H H H -0.302333 -0.488641 -0.458207 -0.441026 -0.343737 -0.411787 -0.050619 -0.613254 -0.224127 -0.153958 -0.103825 0.013427 0.209204 -0.372240 0.180404 -0.393886 0.175019 0.230667 0.216607 0.238764 0.267899 0.197502 0.197350 0.395235 0.375004 0.302512 0.342947 0.333387 0.357563 0.324149 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O O O O N N N C C C C C C C C C -0.302333 -0.093406 -0.083203 -0.098079 -0.343737 -0.078400 -0.050619 0.068458 0.006539 0.062649 0.134939 0.281326 0.209204 0.022612 0.180404 -0.091374 0.175019 0.00000 -2.86960641e+00 -7.60794263e-01 1.28844354e+00 1.88352210e+02 1.01525491e+01 1.45897130e+02 -3.73557598e+00 -1.70810087e+00 7.97424490e+01 -4.2624 -0.0013 -0.0012 -0.0012 2.1139 6.0520 22.8118 50.6304 62.6484 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 22.5297 50.6143 62.6398 82.3830 106.3063 137.9972 177.5235 191.1689 205.5140 214.4502 261.7679 279.7043 304.7307 309.8058 326.7115 337.3506 363.3873 413.0852 431.4621 489.1865 530.5392 536.9855 540.2441 561.3064 568.4771 594.0020 631.6131 687.1442 697.3742 715.7445 762.3686 766.8708 778.2984 826.8349 852.3099 887.9802 956.1916 962.2084 973.2825 983.1025 1002.7218 1010.1273 1026.4921 1030.2957 1055.7194 1064.5855 1096.5267 1154.7145 1178.4553 1213.1167 1222.5482 1241.5209 1245.1820 1252.9001 1272.0091 1286.5948 1298.5506 1307.4823 1316.6733 1334.2071 1341.0196 1352.9575 1385.6593 1419.1138 1421.5896 1458.8842 1471.1717 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