Gaussian 09 GINC-KIMIK2033 CBGUSER 000226841 EM64L-G09RevD.01 8-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 128.08769999999998 0 1 AuxInfo=1/0/N:10,7,8,6,5,9,4,3,2,1/E:(2,3)/rA:28ONNCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s4;s2;s4;s4;s1s6;s9;s5;s5;s2;s6;s6;s7;s7;s7;s8;s8;s8;s9;s3;s3;s10;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29526.inp" -scrdir="/scratch/" chk=000226841.chk nprocshared=4 mem=7500MB #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 000226841 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 16 14 14 12 12 12 12 12 12 12 1 1 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 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 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 1 1 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 (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 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 9 28 5 6 13 4 23 24 5 7 8 11 12 9 14 15 16 17 18 19 20 21 10 22 25 26 27 1.4274 0.9725 1.4611 1.455 1.0182 1.4716 1.0195 1.0195 1.5463 1.5367 1.5358 1.0985 1.099 1.5307 1.0981 1.0977 1.0953 1.0962 1.0967 1.0963 1.0966 1.0957 1.5234 1.0955 1.0959 1.0957 1.0937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 5 5 6 4 4 23 3 3 3 5 5 7 2 2 2 4 4 11 2 2 2 9 9 14 4 4 4 16 16 17 4 4 4 19 19 20 1 1 1 6 6 10 9 9 9 25 25 26 1 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 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 28 6 13 13 23 24 24 5 7 8 7 8 8 4 11 12 11 12 12 9 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 6 10 22 10 22 22 25 26 27 26 27 27 107.9814 110.7799 109.4563 109.4762 109.9231 109.9718 106.2469 107.3832 108.4094 107.7218 111.8779 111.4321 109.8513 113.6696 109.0051 108.9414 109.1409 108.9247 106.9432 112.1113 110.6053 110.3314 109.3041 108.1623 106.1188 111.7945 111.3603 111.0909 107.954 106.8573 107.5619 111.4553 111.2902 111.3613 107.6461 107.6188 107.2603 108.6898 107.6008 107.2846 113.1106 110.3339 109.6137 110.2555 111.0824 112.0426 106.5544 108.0075 108.6962 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 28 28 28 6 6 6 13 13 13 5 5 5 13 13 13 23 23 23 24 24 24 3 3 3 7 7 7 8 8 8 3 3 3 5 5 5 8 8 8 3 3 3 5 5 5 7 7 7 2 2 2 14 14 14 15 15 15 1 1 1 6 6 6 22 22 22 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 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 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 9 9 9 5 5 5 5 5 5 6 6 6 6 6 6 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 6 10 22 4 11 12 4 11 12 9 14 15 9 14 15 5 7 8 5 7 8 2 11 12 2 11 12 2 11 12 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 1 10 22 1 10 22 1 10 22 25 26 27 25 26 27 25 26 27 -60.9777 61.8437 179.718 178.0357 -59.9842 56.3798 57.2212 179.2013 -64.4347 178.2362 -59.4897 57.6154 -60.9612 61.3129 178.4181 59.1476 -61.898 179.2801 -57.4902 -178.5358 62.6424 -177.95 60.1452 -56.2848 -59.1137 178.9815 62.5515 64.3044 -57.6004 -174.0304 -173.8472 65.2987 -54.5752 67.9261 -52.928 -172.802 -56.3795 -177.2336 62.8925 -61.9434 58.2364 177.8632 55.5977 175.7775 -64.5957 -179.8386 -59.6588 59.968 -178.9272 61.638 -61.5487 58.0612 -61.3736 175.4397 -57.058 -176.4928 60.3204 52.6711 -65.2179 172.9973 172.7304 54.8414 -66.9434 -63.6857 178.4253 56.6405 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 152 168 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 28 28 28 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= 4656 NPrTT= 22842 LenC2= 4419 LenP2D= 15130. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 3.28D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00169 0.00278 0.00290 0.00367 0.00389 0.00469 0.00665 0.00913 0.01291 0.01942 0.02395 0.04112 0.04169 0.04264 0.04638 0.05227 0.05387 0.05442 0.05506 0.05533 0.05558 0.05611 0.05655 0.05668 0.05710 0.05800 0.07755 0.09358 0.09469 0.12036 0.12863 0.13010 0.14773 0.15237 0.15543 0.15696 0.15902 0.15999 0.16000 0.16000 0.16005 0.16036 0.16078 0.16169 0.16342 0.16793 0.17363 0.20120 0.21967 0.22076 0.23652 0.27340 0.28534 0.28915 0.29770 0.30876 0.31902 0.33782 0.33855 0.33935 0.33959 0.34045 0.34074 0.34098 0.34133 0.34166 0.34188 0.34233 0.34245 0.34480 0.34693 0.37175 0.38078 0.43047 0.44430 0.44686 0.45482 0.52773 RFO step: Lambda=-6.91300708D-08. 1 2 3 0.00159953 0.00000104 0.00000000 0.00000067 0.00000022 0.00000022 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 2.79714 1.87520 2.79472 2.78954 1.94291 2.81150 1.94210 1.94103 2.96233 2.92446 2.91708 2.09530 2.12001 2.92106 2.12395 2.08928 2.08861 2.09454 2.08492 2.09343 2.08569 2.08437 2.90793 2.08353 2.08564 2.09537 2.08963 1.88996 2.02127 1.94217 1.94892 1.98234 1.97802 1.94624 1.92374 1.87751 1.88807 1.92647 1.92030 1.92696 1.98483 1.87878 1.97141 1.88499 1.87634 1.86199 1.95556 1.97967 1.89145 1.89245 1.87792 1.86189 1.94391 1.94234 1.90737 1.89362 1.89000 1.88494 1.93177 1.92603 1.91915 1.88693 1.88120 1.91799 1.90749 1.93577 1.81076 1.98315 1.89885 1.91963 1.91753 1.93927 1.94206 1.88995 1.88178 1.89151 -1.13305 1.06669 3.12698 -2.91367 -0.82615 1.22479 1.11917 -3.07649 -1.02556 2.87977 -1.25363 0.81041 -1.15636 0.99342 3.05746 1.05750 -1.04375 -3.12544 -1.18712 2.99481 0.91312 -3.09400 1.10520 -0.89798 -1.02246 -3.10645 1.17356 1.10845 -0.97554 -2.97871 -3.03095 1.13675 -0.94347 1.15271 -0.96278 -3.04300 -0.97427 -3.08976 1.11320 -0.97054 1.11751 -3.04706 1.13186 -3.06329 -0.94467 -3.02071 -0.93267 1.18595 -3.04405 1.06686 -1.07791 1.04091 -1.13137 3.00705 -0.96670 -3.13898 0.99944 0.89720 -1.19389 2.97987 3.05414 0.96306 -1.14637 -1.09572 3.09637 0.98695 0.00007 0.00000 -0.00002 0.00000 -0.00001 0.00007 0.00001 0.00002 -0.00005 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00001 -0.00003 -0.00001 0.00000 -0.00001 0.00000 -0.00003 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00004 -0.00001 0.00002 0.00002 0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00001 -0.00001 0.00002 -0.00003 0.00000 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00002 0.00000 -0.00001 -0.00002 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 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 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00005 0.00005 0.00000 -0.00002 0.00002 0.00005 -0.00001 -0.00001 -0.00009 0.00002 0.00003 0.00003 0.00003 -0.00005 0.00005 0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00003 0.00003 -0.00002 -0.00001 0.00002 -0.00008 -0.00028 -0.00001 0.00007 -0.00016 -0.00018 -0.00004 0.00001 -0.00007 -0.00004 0.00004 0.00001 0.00005 -0.00017 -0.00009 0.00011 -0.00001 0.00013 0.00003 -0.00007 -0.00003 -0.00002 0.00006 0.00001 0.00007 0.00001 0.00005 -0.00009 0.00000 -0.00001 0.00003 -0.00001 -0.00013 0.00005 0.00009 -0.00014 0.00015 0.00000 0.00004 -0.00008 0.00003 -0.00007 0.00006 -0.00003 0.00003 -0.00005 0.00006 -0.00001 0.00000 0.00016 0.00022 0.00027 -0.00078 -0.00095 -0.00090 -0.00062 -0.00080 -0.00075 0.00084 0.00084 0.00089 0.00065 0.00065 0.00070 -0.00004 -0.00005 -0.00005 0.00032 0.00031 0.00031 -0.00164 -0.00142 -0.00152 -0.00170 -0.00148 -0.00158 -0.00161 -0.00138 -0.00149 -0.00016 -0.00020 -0.00022 -0.00015 -0.00019 -0.00021 -0.00022 -0.00026 -0.00028 0.00022 0.00024 0.00037 0.00021 0.00023 0.00036 0.00030 0.00032 0.00045 0.00016 0.00008 0.00003 0.00020 0.00013 0.00008 0.00009 0.00002 -0.00004 -0.00007 -0.00015 -0.00013 -0.00001 -0.00009 -0.00008 -0.00003 -0.00011 -0.00010 0.00012 -0.00001 0.00001 0.00005 -0.00003 0.00027 0.00008 0.00009 -0.00008 0.00002 -0.00002 -0.00001 -0.00005 0.00008 -0.00009 -0.00003 -0.00001 -0.00002 -0.00001 0.00001 -0.00004 0.00003 -0.00011 -0.00002 0.00001 -0.00002 -0.00001 -0.00004 0.00016 0.00000 -0.00003 -0.00021 -0.00013 -0.00014 0.00003 -0.00006 -0.00008 0.00013 0.00001 -0.00004 0.00002 -0.00008 -0.00006 0.00012 0.00004 -0.00003 -0.00001 0.00001 -0.00005 0.00007 0.00000 -0.00002 0.00005 -0.00010 -0.00004 0.00003 0.00003 0.00002 -0.00010 0.00012 -0.00013 -0.00010 0.00018 0.00003 -0.00003 -0.00005 -0.00001 0.00007 0.00005 -0.00003 0.00006 0.00003 -0.00012 0.00005 -0.00002 0.00001 -0.00057 -0.00054 -0.00060 0.00034 0.00044 0.00032 0.00023 0.00034 0.00021 -0.00091 -0.00082 -0.00087 -0.00079 -0.00070 -0.00075 -0.00014 -0.00028 -0.00016 0.00036 0.00023 0.00035 -0.00040 -0.00040 -0.00043 -0.00037 -0.00037 -0.00041 -0.00033 -0.00033 -0.00036 0.00096 0.00095 0.00101 0.00089 0.00088 0.00094 0.00081 0.00080 0.00086 0.00024 0.00013 0.00016 0.00023 0.00013 0.00015 0.00038 0.00027 0.00030 0.00003 0.00007 0.00003 -0.00003 0.00002 -0.00003 -0.00004 0.00000 -0.00004 -0.00020 -0.00031 -0.00026 -0.00023 -0.00034 -0.00029 -0.00014 -0.00025 -0.00020 0.00007 0.00004 0.00002 0.00003 -0.00001 0.00032 0.00006 0.00008 -0.00017 0.00004 0.00001 0.00002 -0.00002 0.00002 -0.00004 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00005 0.00001 -0.00008 0.00001 -0.00001 -0.00003 0.00001 -0.00012 -0.00012 0.00000 0.00004 -0.00037 -0.00031 -0.00018 0.00004 -0.00013 -0.00012 0.00017 0.00002 0.00001 -0.00015 -0.00016 0.00005 0.00011 0.00017 0.00000 -0.00008 -0.00002 -0.00008 0.00012 0.00000 0.00005 0.00006 -0.00004 -0.00013 0.00003 0.00003 0.00005 -0.00011 -0.00001 -0.00008 -0.00001 0.00004 0.00017 -0.00003 -0.00001 -0.00009 0.00009 -0.00002 0.00003 0.00003 0.00005 -0.00018 0.00011 -0.00003 0.00001 -0.00041 -0.00031 -0.00033 -0.00044 -0.00051 -0.00059 -0.00039 -0.00046 -0.00054 -0.00007 0.00002 0.00002 -0.00014 -0.00005 -0.00004 -0.00018 -0.00033 -0.00021 0.00068 0.00054 0.00066 -0.00205 -0.00182 -0.00196 -0.00208 -0.00185 -0.00199 -0.00194 -0.00171 -0.00185 0.00080 0.00075 0.00079 0.00074 0.00069 0.00073 0.00059 0.00054 0.00058 0.00046 0.00037 0.00053 0.00045 0.00036 0.00051 0.00068 0.00059 0.00075 0.00019 0.00016 0.00007 0.00018 0.00014 0.00005 0.00005 0.00002 -0.00007 -0.00027 -0.00046 -0.00039 -0.00024 -0.00043 -0.00037 -0.00017 -0.00037 -0.00030 2.79722 1.87524 2.79474 2.78957 1.94291 2.81181 1.94217 1.94112 2.96216 2.92450 2.91709 2.09532 2.11999 2.92109 2.12391 2.08927 2.08860 2.09453 2.08491 2.09345 2.08563 2.08438 2.90785 2.08353 2.08563 2.09534 2.08963 1.88984 2.02116 1.94217 1.94896 1.98196 1.97771 1.94606 1.92378 1.87738 1.88795 1.92664 1.92032 1.92697 1.98468 1.87862 1.97146 1.88510 1.87651 1.86199 1.95548 1.97966 1.89137 1.89257 1.87792 1.86194 1.94397 1.94229 1.90725 1.89365 1.89003 1.88500 1.93166 1.92602 1.91906 1.88692 1.88125 1.91816 1.90746 1.93576 1.81067 1.98325 1.89884 1.91966 1.91756 1.93933 1.94188 1.89006 1.88175 1.89153 -1.13346 1.06637 3.12665 -2.91410 -0.82665 1.22420 1.11878 -3.07696 -1.02610 2.87970 -1.25362 0.81043 -1.15650 0.99337 3.05742 1.05732 -1.04408 -3.12565 -1.18644 2.99535 0.91378 -3.09604 1.10338 -0.89994 -1.02453 -3.10830 1.17157 1.10652 -0.97725 -2.98056 -3.03014 1.13750 -0.94268 1.15345 -0.96209 -3.04227 -0.97368 -3.08922 1.11379 -0.97008 1.11788 -3.04653 1.13230 -3.06293 -0.94416 -3.02003 -0.93208 1.18669 -3.04386 1.06702 -1.07785 1.04109 -1.13123 3.00710 -0.96664 -3.13896 0.99937 0.89693 -1.19435 2.97948 3.05391 0.96262 -1.14673 -1.09590 3.09601 0.98665 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000071 0.000014 0.005477 0.001600 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.850194e-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 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 9 28 5 6 13 4 23 24 5 7 8 11 12 9 14 15 16 17 18 19 20 21 10 22 25 26 27 1.4802 0.9923 1.4789 1.4762 1.0281 1.4878 1.0277 1.0272 1.5676 1.5476 1.5437 1.1088 1.1219 1.5458 1.1239 1.1056 1.1052 1.1084 1.1033 1.1078 1.1037 1.103 1.5388 1.1026 1.1037 1.1088 1.1058 -DE/DX = 0.0001|-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 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 9 5 5 6 4 4 23 3 3 3 5 5 7 2 2 2 4 4 11 2 2 2 9 9 14 4 4 4 16 16 17 4 4 4 19 19 20 1 1 1 6 6 10 9 9 9 25 25 26 1 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 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 28 6 13 13 23 24 24 5 7 8 7 8 8 4 11 12 11 12 12 9 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 6 10 22 10 22 22 25 26 27 26 27 27 108.2869 115.8104 111.2784 111.6649 113.5795 113.3321 111.5111 110.2224 107.5733 108.1783 110.3784 110.0249 110.4068 113.7224 107.6463 112.9537 108.0022 107.5064 106.6841 112.0453 113.4269 108.3719 108.4293 107.5967 106.6787 111.3777 111.2877 109.2845 108.4965 108.2891 107.9992 110.6821 110.3534 109.959 108.1134 107.7849 109.8926 109.2909 110.9116 103.749 113.6263 108.7963 109.9866 109.8662 111.1122 111.2718 108.286 107.818 108.3757 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 28 28 28 6 6 6 13 13 13 5 5 5 13 13 13 23 23 23 24 24 24 3 3 3 7 7 7 8 8 8 3 3 3 5 5 5 8 8 8 3 3 3 5 5 5 7 7 7 2 2 2 14 14 14 15 15 15 1 1 1 6 6 6 22 22 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 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 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 9 9 5 5 5 5 5 5 6 6 6 6 6 6 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 6 10 22 4 11 12 4 11 12 9 14 15 9 14 15 5 7 8 5 7 8 2 11 12 2 11 12 2 11 12 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 1 10 22 1 10 22 1 10 22 25 26 27 25 26 27 25 26 -64.9191 61.1166 179.1629 -166.9407 -47.3346 70.1753 64.1238 -176.2701 -58.7601 164.9987 -71.8279 46.433 -66.2546 56.9187 175.1797 60.5903 -59.8025 -179.0747 -68.017 171.5902 52.318 -177.273 63.3231 -51.4506 -58.5824 -177.9863 67.2401 63.5098 -55.8941 -170.6678 -173.6604 65.1309 -54.057 66.0453 -55.1633 -174.3512 -55.8217 -177.0303 63.7818 -55.6078 64.0283 -174.5838 64.8506 -175.5133 -54.1255 -173.0741 -53.438 67.9498 -174.4111 61.1264 -61.7597 59.6399 -64.8226 172.2913 -55.3876 -179.8501 57.2638 51.4058 -68.4047 170.7342 174.9896 55.1791 -65.6819 -62.7804 177.4091 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 128.08769999999998 AuxInfo=1/0/N:10,7,8,6,5,9,4,3,2,1/E:(2,3)/rA:28ONNCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s4;s2;s4;s4;s1s6;s9;s5;s5;s2;s6;s6;s7;s7;s7;s8;s8;s8;s9;s3;s3;s10;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.704061 0.000000 7.231573 3.759925 0.000000 6.177634 2.517845 1.471649 0.000000 4.803674 1.461053 2.432359 1.546262 0.000000 2.404288 1.455026 4.829264 3.802208 2.400043 0.000000 6.578561 3.030575 2.440389 1.536681 2.554042 4.354055 0.000000 6.621691 3.071325 2.429062 1.535785 2.546568 4.403533 2.514528 0.000000 1.427391 2.477225 6.187123 4.995066 3.774844 1.530658 5.316830 5.365174 0.000000 2.381874 3.024639 6.632983 5.353767 4.376744 2.548379 5.230300 5.833278 1.523419 0.000000 4.910143 2.094480 2.665092 2.170639 1.098546 2.639711 3.495109 2.760452 4.054137 4.966837 0.000000 4.901834 2.094038 2.630418 2.168203 1.099031 2.610147 2.806204 3.485912 4.053126 4.524544 1.765889 0.000000 3.987915 1.018206 4.023853 2.704846 2.040210 2.035133 2.652521 3.385869 2.689044 2.675359 2.941336 2.406948 0.000000 2.635770 2.108941 4.936628 4.097275 2.658136 1.098135 4.497764 5.007757 2.158737 2.802528 3.007921 2.388694 2.405702 0.000000 2.610013 2.105184 4.948549 4.103196 2.638973 1.097661 4.970301 4.552894 2.143643 3.474620 2.400595 2.935104 2.948008 1.755009 0.000000 6.169979 2.808677 3.406858 2.193358 2.888663 4.151220 1.095279 2.751296 4.826533 4.554329 3.873521 3.285121 2.195910 4.424342 4.900146 0.000000 6.544483 3.295222 2.750274 2.188651 2.765122 4.388733 1.096213 3.480538 5.402558 5.203651 3.774801 2.572657 2.810193 4.260681 5.081001 1.772437 0.000000 7.653799 4.068997 2.661129 2.185634 3.508107 5.428787 1.096690 2.793400 6.365645 6.232185 4.330626 3.769597 3.701219 5.589542 6.000402 1.760405 1.769155 0.000000 6.666470 3.399324 2.710684 2.189143 2.777101 4.515476 3.482052 1.096341 5.532023 6.256522 2.538003 3.758494 3.976858 5.185960 4.396370 3.772675 4.342119 3.799480 0.000000 7.680030 4.087643 2.678556 2.187291 3.506274 5.462403 2.769830 1.096624 6.390425 6.740061 3.753298 4.326738 4.256471 6.019439 5.645769 3.083551 3.793641 2.599359 1.770157 0.000000 6.166700 2.811344 3.397582 2.187518 2.846468 4.154992 2.773015 1.095748 4.834326 5.209695 3.173848 3.857570 3.022998 4.903210 4.416155 2.557626 3.773301 3.161527 1.769141 1.765311 0.000000 2.041292 2.756772 6.428704 5.166630 4.096497 2.169909 5.591067 5.215373 1.095531 2.154403 4.250280 4.621009 3.082084 3.069966 2.481994 5.021989 5.876942 6.571144 5.297875 6.221465 4.548229 0.000000 7.240044 3.980125 1.019493 2.056118 2.616975 4.880696 2.652920 3.330334 6.294529 6.664709 2.959511 2.369730 4.153897 4.757737 5.061085 3.683644 2.533919 2.960132 3.646409 3.627041 4.198610 6.699494 0.000000 7.252065 3.990799 1.019534 2.056731 2.604346 4.897376 3.339343 2.646121 6.308774 6.970674 2.394337 2.888877 4.478220 5.065584 4.786899 4.206280 3.674793 3.617904 2.493656 3.000721 3.661916 6.488045 1.631079 0.000000 2.580944 4.049393 7.703120 6.394423 5.437917 3.489763 6.238091 6.763386 2.162792 1.095861 5.972123 5.611848 3.722127 3.760559 4.286895 5.483481 6.235309 7.203428 7.164297 7.651953 6.048460 2.517285 7.757274 8.026242 0.000000 2.692388 3.341411 6.655889 5.502299 4.482161 2.776997 5.256301 6.241253 2.173096 1.095736 5.154534 4.361407 2.882766 2.584674 3.762316 4.698326 5.000178 6.274474 6.714567 7.129169 5.758938 3.072822 6.520649 7.050517 1.756648 0.000000 3.348482 2.801967 6.223150 4.854570 4.163798 2.883799 4.549073 5.230917 2.183470 1.093684 4.886667 4.442247 2.210802 3.270398 3.871032 3.732136 4.642693 5.471237 5.792060 6.039939 4.522794 2.497908 6.339952 6.662794 1.771464 1.779064 0.000000 0.972523 3.918020 7.252932 6.293452 4.876792 2.564490 6.604798 6.946316 1.959675 2.546592 5.060990 4.754845 4.101767 2.368999 2.883291 6.272704 6.409115 7.697334 7.048686 7.993652 6.587328 2.846126 7.124515 7.318796 2.835194 2.435543 3.577736 0.000000 2.8375592 0.5012072 0.4794496 -9.91390 -9.91255 -9.88535 -9.88073 -9.86843 -0.94340 -0.84397 -0.81435 -0.70034 -0.67803 -0.62876 -0.61826 -0.59043 -0.54448 -0.50084 -0.45764 -0.44238 -0.43610 -0.42173 -0.40610 -0.39020 -0.38108 -0.37585 -0.36166 -0.35165 -0.32927 -0.32656 -0.31812 -0.31394 -0.30867 -0.29749 -0.28777 -0.26645 -0.21691 -0.18035 -0.17368 0.04872 0.05639 0.06291 0.09563 0.11264 0.11576 0.12038 0.12789 0.13108 0.13937 0.14478 0.15460 0.15786 0.17086 0.17510 0.17856 0.18426 0.18772 0.20203 0.20525 0.21732 0.22039 0.22785 0.22961 0.23261 0.24443 0.25278 0.27801 0.28471 0.30375 0.30995 0.31396 0.32508 0.34083 0.35426 0.36040 0.36692 0.39374 0.40452 0.41443 0.42987 0.44137 0.47626 0.48948 0.49410 0.49963 0.55768 0.56116 0.57568 0.61787 0.63590 0.67027 0.68087 0.74043 0.77005 0.81171 0.85003 0.86213 0.89158 0.90114 0.93752 0.95325 0.97974 0.99517 1.00358 1.01200 1.04135 1.05268 1.06450 1.08029 1.09674 1.10236 1.11929 1.14305 1.14518 1.16978 1.18464 1.23094 1.29275 1.31147 1.32701 1.36686 1.46061 1.59589 1.67396 22.48114 22.53530 22.60598 22.63891 22.64651 22.65773 22.67676 31.50289 31.54195 41.50481 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 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0.24700 -0.76559 -0.00034 -0.12300 0.19675 -0.04372 0.27330 -0.03356 0.01800 -0.13447 -0.05592 -0.25707 -0.09072 0.00497 -0.51344 -0.01369 -0.00672 0.01254 -0.00051 0.02049 0.01553 -0.00190 -0.01162 -0.01767 -0.01704 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 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 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0.09854 0.45052 1.15944 0.83090 0.84664 0.80616 1.13283 0.97323 0.94914 0.46939 0.21109 0.14805 1.17441 0.81401 0.73351 0.47805 0.82199 0.85003 0.87148 -0.01937 0.00624 0.03888 1.17435 0.81409 0.73515 0.62627 0.83555 0.89658 0.90758 0.04398 0.18624 0.21011 1.17430 0.81416 0.73608 0.61039 0.83205 0.91422 0.91169 0.03341 0.19094 0.18851 1.17423 0.81425 0.72641 0.69225 0.93410 0.87808 0.91140 0.26654 0.14387 0.20851 1.17423 0.81425 0.72753 0.68024 0.93429 0.92275 0.86430 0.22943 0.23344 0.13094 1.17440 0.81408 0.74667 0.50944 0.77673 0.84083 0.94716 0.02292 0.02428 0.22776 1.17422 0.81431 0.72882 0.67369 0.93294 0.88795 0.91089 0.26704 0.14192 0.19924 0.52028 0.26623 0.52236 0.29599 0.51444 0.22986 0.52192 0.31706 0.51818 0.23580 0.51507 0.27895 0.51569 0.28045 0.51039 0.23724 0.51560 0.28497 0.51195 0.25672 0.51184 0.26152 0.52084 0.23361 0.51160 0.24579 0.51094 0.24081 0.51106 0.23488 0.51458 0.28792 0.51455 0.27109 0.49992 0.17553 -0.0355 0.4627 2.5204 2.5627 -81.8090 -61.4151 -61.5047 6.0727 4.6522 -1.6825 -13.5661 6.8279 6.7382 6.0727 4.6522 -1.6825 13.9339 -12.3884 4.0440 -10.4123 13.1495 18.7111 6.8616 -5.1432 -1.7432 -3.0508 -2994.1093 -397.8014 -266.0046 57.2850 97.1654 8.9436 -2.7686 -22.4677 -3.1495 -471.6259 -412.4721 -112.6446 -31.7192 -4.0291 -5.0284 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 0 128.08769999999998 AuxInfo=1/0/N:10,7,8,6,5,9,4,3,2,1/E:(2,3)/rA:28ONNCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s4;s2;s4;s4;s1s6;s9;s5;s5;s2;s6;s6;s7;s7;s7;s8;s8;s8;s9;s3;s3;s10;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.785601 0.000000 7.422876 3.837159 0.000000 6.261007 2.551445 1.487780 0.000000 4.947412 1.478903 2.506632 1.567598 0.000000 2.468213 1.476160 5.004355 3.887964 2.503442 0.000000 6.771010 3.031144 2.449233 1.547557 2.557696 4.471182 0.000000 6.398960 3.070376 2.455470 1.543654 2.549013 4.323522 2.538450 0.000000 1.480185 2.506255 6.286817 5.007579 3.847293 1.545760 5.396035 5.136431 0.000000 2.486936 3.062074 6.843179 5.472886 4.512252 2.581449 5.422646 5.718362 1.538811 0.000000 4.899655 2.100175 2.759988 2.181999 1.108786 2.649463 3.503219 2.729171 4.012490 4.995166 0.000000 5.337712 2.177110 2.661814 2.184942 1.121863 2.907081 2.832173 3.497599 4.367354 4.904388 1.789476 0.000000 4.153901 1.028146 4.150053 2.817984 2.085147 2.087280 2.731821 3.491510 2.792296 2.791510 2.973641 2.490062 0.000000 2.701001 2.182101 5.371181 4.410200 2.927249 1.123945 4.852967 5.135592 2.179702 2.860906 3.162798 2.895702 2.490530 0.000000 2.646125 2.104799 5.000894 4.065129 2.653597 1.105599 4.976282 4.341103 2.155233 3.507608 2.318797 3.134615 2.978332 1.788542 0.000000 6.274404 2.767110 3.425038 2.205323 2.867412 4.190802 1.105246 2.770011 4.831070 4.655570 3.848827 3.309764 2.242319 4.658899 4.849728 0.000000 6.940653 3.318490 2.757208 2.206561 2.778714 4.609175 1.108382 3.512151 5.643178 5.568444 3.802614 2.601350 2.878968 4.730786 5.193703 1.796484 0.000000 7.801354 4.067862 2.633842 2.177145 3.511464 5.527923 1.103292 2.801741 6.402178 6.396044 4.333681 3.790094 3.787756 5.950144 5.976289 1.790014 1.789275 0.000000 6.472073 3.507063 2.678182 2.194994 2.838173 4.506596 3.505086 1.107795 5.374764 6.210462 2.561836 3.790935 4.163514 5.350106 4.244860 3.821697 4.369524 3.775306 0.000000 7.419343 4.047968 2.740049 2.187729 3.514494 5.370040 2.733709 1.103698 6.109876 6.553516 3.766900 4.344426 4.302230 6.160798 5.439064 3.015881 3.779133 2.544381 1.790422 0.000000 5.703110 2.679627 3.416976 2.182173 2.736980 3.867509 2.846051 1.103004 4.390553 4.905433 2.990280 3.795555 3.057481 4.801922 3.997087 2.634340 3.835174 3.268296 1.786133 1.806437 0.000000 2.045072 2.763583 6.322939 5.002558 4.053375 2.168700 5.497202 4.794447 1.102555 2.177930 4.096681 4.801183 3.181061 3.085975 2.450860 4.889705 5.947127 6.406729 4.960392 5.723481 3.930559 0.000000 7.671198 4.136530 1.027716 2.119662 2.765410 5.211911 2.695269 3.386331 6.588903 7.065967 3.132316 2.480275 4.336364 5.365766 5.278437 3.743285 2.571782 2.946674 3.650179 3.689878 4.252851 6.785967 0.000000 7.520443 4.199995 1.027150 2.116371 2.819744 5.193517 3.376012 2.644921 6.500964 7.258838 2.651312 3.068571 4.716787 5.614429 4.966875 4.258055 3.739240 3.565278 2.422760 3.004414 3.653512 6.461637 1.698644 0.000000 2.676366 4.082796 7.862900 6.460681 5.551041 3.525577 6.391599 6.553840 2.177225 1.103672 5.968379 5.993817 3.841858 3.823597 4.318934 5.547558 6.591255 7.314596 7.020718 7.348901 5.648393 2.532694 8.132292 8.253705 0.000000 2.830678 3.387202 7.039413 5.766360 4.702579 2.818588 5.607614 6.275591 2.196955 1.108823 5.265483 4.840162 2.976813 2.647429 3.820292 4.928142 5.531914 6.625406 6.797438 7.121344 5.589104 3.105554 7.102166 7.512471 1.793189 0.000000 3.446526 2.813479 6.354057 4.922222 4.243941 2.901110 4.667741 5.117513 2.196668 1.105783 4.885828 4.717141 2.307701 3.331648 3.878372 3.782204 4.900096 5.562410 5.762301 5.833868 4.273957 2.515163 6.625467 6.867068 1.785422 1.795913 0.000000 0.992315 4.058720 7.650081 6.553863 5.148385 2.674155 6.978530 6.903764 2.024201 2.669255 5.175972 5.333649 4.313320 2.475951 2.974605 6.528609 6.991187 8.050444 7.022788 7.935339 6.286651 2.875734 7.768650 7.796248 2.935822 2.601904 3.709776 0.000000 2.7608769 0.4867966 0.4662515 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= 134 134 134 134 134 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 4656 NPrTT= 22842 LenC2= 4406 LenP2D= 15020. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 3.67D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 134 134 134 134 134 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -461.308693742998 -461.391969168718 -0.083275425719 -461.614142319322 -0.222173150604 -461.618621249923 -0.004478930601 -461.621370843954 -0.002749594031 -461.621444660354 -0.000073816400 -461.621448457475 -0.000003797121 -461.621530384198 -0.000081926723 -461.621530455709 -0.000000071511 -461.621530518420 -0.000000062711 -461.621530532411 -0.000000013990 -461.621530533749 -0.000000001338 -461.621530533790 -0.000000000041 -461.621530533797 -0.000000000008 -461.621530534 14 4.599108900236e+02 -2.238192194072e+03 7.354045036880e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759920. IVT= 75726 IEndB= 75726 NGot= 983040000 MDV= 939565689 LenX= 939565689 LenY= 939546752 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.39825691e-02 1.82044621e-01 9.91584297e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.024647286 -0.021639133 -0.012870523 -0.000857148 -0.003315086 -0.010445366 -0.010701014 -0.001346306 0.004848035 -0.000155038 0.001887303 -0.007170268 -0.000875113 0.009634037 -0.008021561 0.004430634 0.000989843 -0.012152175 0.000500717 0.001047959 0.000306214 0.001763086 0.003370236 -0.003579258 -0.011020333 0.012024723 0.002704086 -0.002388648 0.008059311 -0.003247507 -0.000511165 -0.005285732 -0.003758095 -0.004858585 -0.003311924 0.016082321 -0.000634507 0.010591122 0.000375897 0.005909492 -0.001216227 0.017100649 -0.001248945 -0.004527036 -0.003822185 0.005032490 0.003038838 -0.003617676 0.001411190 0.000044097 0.008030646 -0.005067484 -0.001217424 -0.001192526 0.000568899 -0.006623603 -0.001917365 -0.005763938 0.001227757 0.002601686 0.006092212 0.000954743 -0.001185232 0.000580776 -0.003507114 -0.003902087 -0.002481413 0.003070004 0.012926759 -0.004505314 -0.009995705 -0.007489515 0.004046985 0.001074212 -0.003952721 -0.002141714 -0.000074710 0.008964723 -0.004958793 0.006267182 -0.002210816 0.003185384 -0.001221367 0.016593861 0.024647286 0.007081603 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -461.632178017307 -461.632186339691 -0.000008322384 -461.632186064763 0.000000274927 -461.632186512705 -0.000000447942 -461.632186515762 -0.000000003057 -461.632186517249 -0.000000001487 -461.632186517279 -0.000000000030 -461.632186517278 0.000000000001 -461.632186517 8 4.592497718127e+02 -2.221116534933e+03 7.274364847251e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759920. IVT= 75726 IEndB= 75726 NGot= 983040000 MDV= 939565689 LenX= 939565689 LenY= 939546752 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= 9316 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 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 -18.753364 -13.981517 -13.967510 -9.946328 -9.934266 -9.919457 -9.914944 -9.889514 -9.879454 -9.870074 -0.920358 -0.826170 -0.798282 -0.695370 -0.672249 -0.622636 -0.612762 -0.584161 -0.533474 -0.493321 -0.449691 -0.435396 -0.428405 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13239 0.85946 0.94822 0.91410 1.11298 1.24721 1.06796 0.38096 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0.27367 0.49083 0.18704 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 O N N C C C C C C C H H H H H H H H H H H H H H H H H H -0.439608 -0.311809 -0.576368 0.261113 -0.398608 -0.383455 -0.730297 -0.712808 -0.065907 -0.712546 0.203030 0.180741 0.258468 0.162811 0.237341 0.204237 0.198460 0.245619 0.192327 0.225843 0.234166 0.233834 0.252288 0.256833 0.247143 0.197494 0.217529 0.322126 0.00000 -5.43290609e-02 1.21672237e-01 1.05479067e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1381 0.3093 2.6810 2.7023 -76.9282 -61.9215 -62.2918 6.8972 4.9743 -1.6352 -9.8810 5.1257 4.7553 6.8972 4.9743 -1.6352 19.5485 -12.7473 1.4369 -10.0509 3.8855 34.4061 0.6598 -3.8044 -1.5732 -5.7214 -2919.7861 -407.8688 -280.1423 61.9530 137.3847 8.7035 -3.8619 1.7717 -3.5466 -479.0370 -439.6891 -117.1805 -47.7038 12.2285 -1.0572 0 -461.6321865 6.0E-9 2.848E-5 -7.3462949,3.8108115,3.5354834,5.1278627,3.6982981,-1.2157588 C01 [X(C7H18N2O1)] -0.0543291 0.1216722 1.0547907 @ 0.000061666 -0.000061891 -0.000017485 -0.000013266 0.000005140 -0.000017724 -0.000089314 -0.000018503 -0.000007558 0.000127638 0.000018382 0.000014620 -0.000046415 0.000016186 0.000007135 0.000028986 -0.000035293 0.000023977 -0.000008796 0.000041743 0.000008938 -0.000011258 0.000020816 -0.000017078 -0.000096871 0.000101627 0.000006524 0.000031325 -0.000035897 0.000015860 0.000012449 -0.000002579 0.000001244 0.000009568 -0.000006559 -0.000009689 -0.000006999 -0.000012509 -0.000008758 -0.000013077 -0.000000683 -0.000022430 -0.000004788 0.000005551 -0.000002376 -0.000007073 -0.000006738 0.000003582 0.000003486 -0.000007310 0.000003253 0.000001526 -0.000016997 0.000003018 -0.000018078 -0.000000756 0.000005104 0.000014161 -0.000006432 0.000000960 0.000013646 0.000013996 0.000015524 0.000009051 -0.000003057 0.000002527 0.000015236 -0.000002453 0.000006213 0.000007730 -0.000016059 -0.000008062 -0.000004935 0.000001674 0.000000927 -0.000007592 -0.000000088 -0.000007912 -0.000002233 -0.000004451 -0.000004230 -0.000005774 0.000013140 0.000003897 128.08769999999998 AuxInfo=1/0/N:10,7,8,6,5,9,4,3,2,1/E:(2,3)/rA:28ONNCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s4;s2;s4;s4;s1s6;s9;s5;s5;s2;s6;s6;s7;s7;s7;s8;s8;s8;s9;s3;s3;s10;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000226841 EM64L-G09RevD.01 8-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C7H18N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 128.08769999999998 0 1 AuxInfo=1/0/N:10,7,8,6,5,9,4,3,2,1/E:(2,3)/rA:28ONNCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s4;s2;s4;s4;s1s6;s9;s5;s5;s2;s6;s6;s7;s7;s7;s8;s8;s8;s9;s3;s3;s10;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30097.inp" -scrdir="/scratch/" chk=000226841-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000226841 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 16 14 14 12 12 12 12 12 12 12 1 1 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 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 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 1 1 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 (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| 0.000140 0.000032 0.008251 0.002464 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.913504e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 572.7980670323 136 312 136 41 41 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 28 28 28 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 0 128.08769999999998 AuxInfo=1/0/N:10,7,8,6,5,9,4,3,2,1/E:(2,3)/rA:28ONNCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s4;s2;s4;s4;s1s6;s9;s5;s5;s2;s6;s6;s7;s7;s7;s8;s8;s8;s9;s3;s3;s10;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.785601 0.000000 7.422876 3.837159 0.000000 6.261007 2.551445 1.487779 0.000000 4.947411 1.478903 2.506632 1.567598 0.000000 2.468212 1.476161 5.004355 3.887965 2.503443 0.000000 6.771010 3.031144 2.449233 1.547557 2.557697 4.471183 0.000000 6.398960 3.070375 2.455470 1.543655 2.549014 4.323523 2.538450 0.000000 1.480185 2.506255 6.286817 5.007579 3.847293 1.545760 5.396035 5.136431 0.000000 2.486936 3.062074 6.843180 5.472886 4.512252 2.581450 5.422646 5.718362 1.538812 0.000000 4.899655 2.100175 2.759988 2.181999 1.108786 2.649464 3.503220 2.729172 4.012490 4.995166 0.000000 5.337712 2.177110 2.661814 2.184941 1.121863 2.907081 2.832173 3.497599 4.367354 4.904389 1.789476 0.000000 4.153901 1.028145 4.150053 2.817984 2.085147 2.087281 2.731821 3.491509 2.792297 2.791511 2.973640 2.490062 0.000000 2.701001 2.182101 5.371181 4.410200 2.927249 1.123945 4.852967 5.135591 2.179701 2.860906 3.162798 2.895703 2.490530 0.000000 2.646125 2.104800 5.000894 4.065129 2.653597 1.105599 4.976283 4.341103 2.155233 3.507609 2.318797 3.134615 2.978332 1.788542 0.000000 6.274404 2.767109 3.425038 2.205323 2.867412 4.190802 1.105245 2.770011 4.831070 4.655570 3.848826 3.309764 2.242319 4.658899 4.849728 0.000000 6.940653 3.318491 2.757209 2.206561 2.778714 4.609176 1.108382 3.512152 5.643179 5.568444 3.802614 2.601350 2.878968 4.730786 5.193703 1.796484 0.000000 7.801354 4.067862 2.633842 2.177145 3.511464 5.527923 1.103292 2.801740 6.402178 6.396045 4.333680 3.790094 3.787756 5.950144 5.976289 1.790014 1.789275 0.000000 6.472073 3.507063 2.678182 2.194994 2.838173 4.506596 3.505086 1.107795 5.374765 6.210463 2.561836 3.790934 4.163514 5.350106 4.244860 3.821697 4.369524 3.775306 0.000000 7.419343 4.047968 2.740049 2.187730 3.514495 5.370041 2.733709 1.103698 6.109877 6.553517 3.766900 4.344426 4.302231 6.160798 5.439064 3.015882 3.779133 2.544381 1.790422 0.000000 5.703109 2.679627 3.416976 2.182174 2.736980 3.867510 2.846051 1.103003 4.390553 4.905433 2.990280 3.795556 3.057481 4.801922 3.997087 2.634340 3.835175 3.268296 1.786134 1.806437 0.000000 2.045072 2.763583 6.322939 5.002558 4.053375 2.168700 5.497202 4.794447 1.102555 2.177930 4.096681 4.801183 3.181061 3.085975 2.450860 4.889705 5.947128 6.406729 4.960392 5.723482 3.930559 0.000000 7.671197 4.136531 1.027717 2.119661 2.765410 5.211912 2.695270 3.386332 6.588903 7.065967 3.132316 2.480275 4.336364 5.365766 5.278437 3.743285 2.571782 2.946673 3.650179 3.689879 4.252851 6.785967 0.000000 7.520444 4.199995 1.027150 2.116371 2.819745 5.193518 3.376012 2.644922 6.500964 7.258839 2.651312 3.068571 4.716787 5.614429 4.966875 4.258055 3.739240 3.565278 2.422759 3.004415 3.653513 6.461637 1.698644 0.000000 2.676366 4.082796 7.862900 6.460681 5.551041 3.525577 6.391598 6.553839 2.177225 1.103671 5.968379 5.993817 3.841858 3.823597 4.318934 5.547558 6.591255 7.314596 7.020718 7.348901 5.648393 2.532695 8.132292 8.253705 0.000000 2.830678 3.387202 7.039413 5.766360 4.702579 2.818588 5.607614 6.275591 2.196955 1.108823 5.265483 4.840162 2.976813 2.647429 3.820292 4.928142 5.531914 6.625406 6.797438 7.121345 5.589103 3.105554 7.102165 7.512472 1.793189 0.000000 3.446525 2.813479 6.354056 4.922222 4.243940 2.901110 4.667741 5.117512 2.196667 1.105783 4.885828 4.717141 2.307701 3.331647 3.878372 3.782204 4.900096 5.562410 5.762301 5.833868 4.273957 2.515162 6.625467 6.867068 1.785422 1.795913 0.000000 0.992315 4.058720 7.650082 6.553863 5.148385 2.674155 6.978530 6.903764 2.024201 2.669255 5.175972 5.333650 4.313320 2.475952 2.974605 6.528609 6.991188 8.050444 7.022788 7.935339 6.286651 2.875735 7.768650 7.796248 2.935822 2.601905 3.709776 0.000000 C7H18N2O 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 0 128.08769999999998 AuxInfo=1/0/N:10,7,8,6,5,9,4,3,2,1/E:(2,3)/rA:28ONNCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s4;s2;s4;s4;s1s6;s9;s5;s5;s2;s6;s6;s7;s7;s7;s8;s8;s8;s9;s3;s3;s10;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.7608764 0.4867966 0.4662515 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= 4656 NPrTT= 22842 LenC2= 4406 LenP2D= 15020. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 3.67D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 134 134 134 134 134 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -461.334397982673 -461.410540756784 -0.076142774112 -461.623400212677 -0.212859455893 -461.628440325191 -0.005040112513 -461.631929977189 -0.003489651998 -461.632061957900 -0.000131980711 -461.632065642849 -0.000003684949 -461.632175929802 -0.000110286953 -461.632175975929 -0.000000046127 -461.632176081870 -0.000000105941 -461.632176096410 -0.000000014540 -461.632176098207 -0.000000001797 -461.632176098235 -0.000000000028 -461.632176098257 -0.000000000022 -461.632176098 14 4.592498213191e+02 -2.221116536285e+03 7.274364718349e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=44760152. IVT= 75958 IEndB= 75958 NGot= 939524096 MDV= 896049553 LenX= 896049553 LenY= 896030616 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= 9316 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523676 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=44692315. 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 4.48D-15 1.15D-09 XBig12= 8.90D+01 2.16D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 4.48D-15 1.15D-09 XBig12= 6.31D+00 3.86D-01. 84 vectors produced by pass 2 Test12= 4.48D-15 1.15D-09 XBig12= 7.09D-03 8.67D-03. 84 vectors produced by pass 3 Test12= 4.48D-15 1.15D-09 XBig12= 8.09D-07 9.13D-05. 33 vectors produced by pass 4 Test12= 4.48D-15 1.15D-09 XBig12= 2.84D-11 6.59D-07. 3 vectors produced by pass 5 Test12= 4.48D-15 1.15D-09 XBig12= 1.06D-15 3.83D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 372 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 96.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 113.710 -0.629 89.084 0.418 0.228 86.536 154.794 1.400 140.368 -0.357 -0.437 140.812 (Enter /mnt/data/applications/G09/g09/l716.exe) PT907.300S Mon Jan 8 17:31:44 2018 -18.75337 -13.98152 -13.96751 -9.94633 -9.93426 -9.91946 -9.91494 -9.88951 -9.87945 -9.87007 -0.92036 -0.82617 -0.79828 -0.69537 -0.67225 -0.62264 -0.61276 -0.58416 -0.53347 -0.49332 -0.44969 -0.43540 -0.42840 -0.41589 -0.40017 -0.38314 -0.37613 -0.37118 -0.35763 -0.34712 -0.32689 -0.31908 -0.31313 -0.31105 -0.30468 -0.29088 -0.28404 -0.26777 -0.21765 -0.17791 -0.16705 0.04268 0.05665 0.06393 0.09634 0.11096 0.11526 0.11783 0.12230 0.12803 0.13554 0.13810 0.15297 0.15529 0.15841 0.16394 0.17384 0.17511 0.18496 0.19397 0.20134 0.21066 0.21709 0.21968 0.22218 0.22844 0.24294 0.24862 0.27804 0.28604 0.29900 0.30439 0.30781 0.31866 0.33681 0.35285 0.36040 0.36751 0.37842 0.40314 0.40798 0.42624 0.43159 0.45785 0.47659 0.48556 0.49834 0.54038 0.54817 0.56571 0.62113 0.63981 0.68015 0.70626 0.73639 0.77218 0.80859 0.84321 0.86350 0.88288 0.89239 0.93383 0.95616 0.96380 0.98135 0.99247 0.99796 1.02952 1.04367 1.05814 1.08500 1.09066 1.09456 1.11651 1.13174 1.13767 1.15571 1.18072 1.21484 1.27486 1.29143 1.30757 1.36147 1.43131 1.56879 1.65267 22.47029 22.52808 22.59919 22.62776 22.63895 22.65692 22.66872 31.49433 31.52545 41.49468 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 O N N C C C C C C C H H H H H H H H H H H H H H H H H H -0.439614 -0.311810 -0.576342 0.261027 -0.398466 -0.383546 -0.730280 -0.712777 -0.065840 -0.712543 0.203017 0.180713 0.258470 0.162823 0.237357 0.204227 0.198450 0.245612 0.192325 0.225831 0.234144 0.233823 0.252286 0.256835 0.247136 0.197491 0.217528 0.322127 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O N N C C C C C C C -0.117487 -0.053340 -0.067221 0.261027 -0.014737 0.016634 -0.081991 -0.060478 0.167982 -0.050389 0.00000 7.36450641e-02 1.48787719e-01 -1.05013842e+00 1.13710093e+02 -6.28817758e-01 8.90844670e+01 4.18409596e-01 2.27753918e-01 8.65356943e+01 -5.3708 -0.0007 -0.0003 0.0006 8.3352 14.0674 35.7916 42.2581 75.2444 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 35.5785 41.7895 75.1951 123.6341 179.0833 211.5991 224.1086 233.0802 255.0119 263.2604 277.3853 305.1437 329.8961 336.2526 386.4437 404.4090 431.1313 437.8037 470.4989 534.4397 619.6492 683.7114 747.9689 818.4252 896.5396 907.4554 911.7935 932.0868 942.1018 982.2190 988.5813 1016.2088 1023.4718 1058.8540 1123.6230 1138.2841 1155.6189 1186.5487 1202.3581 1232.4195 1239.5905 1271.9927 1318.0909 1333.3872 1338.2561 1364.5934 1369.0033 1370.4787 1380.8742 1391.1466 1448.4263 1459.0257 1462.1726 1466.8241 1468.1728 1474.5693 1482.7268 1485.2403 1488.4346 1632.0980 2815.7280 2836.3928 2966.7082 2968.7457 2977.2709 3000.4782 3035.1195 3052.9505 3061.6116 3071.3393 3077.9480 3089.7314 3092.8319 3104.9248 3420.8142 3451.4065 3539.1962 3551.4644 3.0237 3.4589 3.4474 2.2532 2.1297 1.7164 1.4369 1.8742 1.1623 1.4001 1.1263 1.1413 2.3626 2.0103 2.3514 3.4129 2.1674 2.1539 2.3982 3.2327 1.5159 1.2504 3.4508 2.8476 1.3913 2.0688 1.7797 1.7026 1.6672 1.3150 1.7841 2.5182 1.5056 1.5529 2.2509 2.1768 2.5027 1.2951 2.3734 1.4236 2.9321 1.4284 1.3240 1.3310 1.6914 1.2001 1.3418 1.3743 1.2432 1.2841 1.1683 1.0707 1.0562 1.0601 1.0652 1.0693 1.0578 1.0680 1.0661 1.0990 1.0709 1.0704 1.0386 1.0378 1.0389 1.0878 1.0858 1.0921 1.0970 1.0951 1.0926 1.0982 1.0989 1.1004 1.0441 1.0737 1.0657 1.0969 0.0023 0.0036 0.0115 0.0203 0.0402 0.0453 0.0425 0.0600 0.0445 0.0572 0.0511 0.0626 0.1515 0.1339 0.2069 0.3289 0.2374 0.2432 0.3128 0.5440 0.3429 0.3444 1.1375 1.1238 0.6589 1.0037 0.8717 0.8715 0.8719 0.7474 1.0273 1.5322 0.9292 1.0258 1.6743 1.6618 1.9692 1.0743 2.0215 1.2740 2.6545 1.3617 1.3552 1.3943 1.7847 1.3167 1.4816 1.5208 1.3966 1.4641 1.4441 1.3429 1.3304 1.3439 1.3528 1.3699 1.3702 1.3881 1.3915 1.7248 5.0023 5.0738 5.3857 5.3891 5.4255 5.7700 5.8934 5.9972 6.0584 6.0864 6.0989 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