Gaussian 16 GINC-KIMIK2149 LMORAN ch3nch33-nh2_6311+Gd AM64L-G16RevA.03 31-Mar-2020 Gaussian 16 25-Dec-2016 AM64L-G16RevA.03 20 20 (5D, 7F) 6-311+G(d) RB3LYP 6-311+G(d) FOpt #p opt=maxstep=3 freq b3lyp/6-311+g(d) scrf=(smd,solvent=water) nosymm empiricaldispersion=gd3 int=ultrafinegrid 76.0562 0 1 AuxInfo=1/0/N:2,6,10,14,1;18/E:(1,2,3,4);/CRV:5.4;1.2/rA:20N4CHHHCHHHCHHHCHHHN2HH/rB:s1;s2;s2;s2;s1;s6;s6;s6;s1;s10;s10;s10;s1;s14;s14;s14;;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;; g16 /mnt/data/applications/G16/g16/l1.exe "/scratch/Gau-20271.inp" -scrdir="/scratch/" mem=20000MB nprocshared=12 #p opt=maxstep=3 freq b3lyp/6-311+g(d) scrf=(smd,solvent=water) nosymm 1/8=3,18=20,19=15,26=6,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=4,6=6,7=11,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,75=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 1/8=3,18=20,19=15,26=6/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=4,6=6,7=11,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,75=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7/30=1/1,2,3,16 1/8=3,18=20,19=15,26=6/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 ch3nch33-nh2_6311+Gd 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 14 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 14 1 1 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 1.0078250 1.0078250 2 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 2 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 (Enter /mnt/data/applications/G16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 1 1 2 2 2 4 5 6 6 6 10 10 10 14 14 14 18 18 2 6 10 14 3 4 5 18 18 7 8 9 11 12 13 15 16 17 19 20 1.5022 1.5014 1.5018 1.5016 1.0877 1.0877 1.0876 3.5134 3.4231 1.0883 1.088 1.0882 1.0882 1.0882 1.0882 1.0882 1.0881 1.0883 1.0253 1.0254 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 6 6 10 1 1 1 3 3 4 2 2 1 1 1 7 7 8 1 1 1 11 11 12 1 1 1 15 15 16 4 4 4 5 5 19 1 1 1 1 1 1 2 2 2 2 2 2 4 5 6 6 6 6 6 6 10 10 10 10 10 10 14 14 14 14 14 14 18 18 18 18 18 18 6 10 14 10 14 14 3 4 5 4 5 5 18 18 7 8 9 8 9 9 11 12 13 12 13 13 15 16 17 16 17 17 5 19 20 19 20 20 109.4838 109.3089 109.5192 109.515 109.4781 109.5222 108.8321 108.6519 108.6925 110.2232 110.242 110.1543 93.8649 98.8238 108.7096 108.7023 108.7062 110.2617 110.2349 110.1798 108.6713 108.749 108.6697 110.2295 110.2208 110.2533 108.7334 108.7489 108.6987 110.218 110.1704 110.2269 29.7631 127.2921 129.0851 156.2373 99.4796 103.5759 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 10 10 10 14 14 14 2 2 2 10 10 10 14 14 14 2 2 2 6 6 6 14 14 14 2 2 2 6 6 6 10 10 10 1 3 5 1 3 4 2 2 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 4 4 4 5 5 5 2 2 2 2 2 2 2 2 2 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 4 4 4 5 5 5 18 18 18 18 18 18 3 4 5 3 4 5 3 4 5 7 8 9 7 8 9 7 8 9 11 12 13 11 12 13 11 12 13 15 16 17 15 16 17 15 16 17 18 18 18 18 18 18 5 19 20 4 19 20 59.5611 179.6005 -60.525 179.5231 -60.4375 59.437 -60.4845 59.5549 179.4294 179.3671 -60.5893 59.3535 59.5314 179.575 -60.4822 -60.5622 59.4814 179.4242 59.6089 179.6187 -60.3439 179.5518 -60.4385 59.599 -60.3816 59.6281 179.6656 59.7213 179.7535 -60.2239 -60.3278 59.7044 179.727 179.5831 -60.3848 59.6378 170.0033 -70.8256 51.043 -172.6292 68.1638 -53.6936 -27.854 161.8573 -21.0501 28.1517 47.6049 -146.4987 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 20 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 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. NBasis= 174 RedAO= T EigKep= 1.55D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Berny optimization. local minimum Step number 6 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00031 0.00211 0.00339 0.00345 0.00349 0.00395 0.00718 0.01251 0.04067 0.04690 0.04798 0.04838 0.04847 0.05310 0.05807 0.05927 0.05932 0.05933 0.05936 0.05938 0.09119 0.11048 0.12317 0.14262 0.14432 0.14463 0.14908 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16055 0.16164 0.31729 0.32158 0.32199 0.32229 0.32268 0.34287 0.35002 0.35012 0.35018 0.35023 0.35025 0.35026 0.35030 0.35036 0.35057 0.35118 0.43468 0.48326 -8.73569417e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 2.83892 2.83715 2.83808 2.83768 2.05550 2.05552 2.05530 6.65504 6.48511 2.05656 2.05613 2.05639 2.05644 2.05635 2.05632 2.05638 2.05627 2.05655 1.93760 1.93768 1.91090 1.90781 1.91139 1.91141 1.91079 1.91150 1.89943 1.89623 1.89700 1.92395 1.92395 1.92270 1.63814 1.72426 1.89739 1.89728 1.89732 1.92432 1.92395 1.92296 1.89666 1.89801 1.89663 1.92389 1.92382 1.92420 1.89774 1.89801 1.89714 1.92362 1.92282 1.92394 0.51821 2.22421 2.25274 2.73827 1.73607 1.80624 1.04111 3.13633 -1.05457 3.13489 -1.05307 1.03922 -1.05411 1.04111 3.13340 3.13155 -1.05654 1.03688 1.03998 3.13508 -1.05469 -1.05605 1.03904 3.13246 1.04109 3.13567 -1.05258 3.13456 -1.05405 1.04089 -1.05302 1.04156 3.13649 1.04326 3.13814 -1.05013 -1.05202 1.04286 3.13777 3.13519 -1.05312 1.04179 2.96903 -1.23424 0.89281 -3.01466 1.18814 -0.93892 -0.48679 2.74563 -0.39760 0.49193 0.67646 -2.57950 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00002 -0.00002 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00002 -0.00003 0.00002 -0.00003 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00008 0.00013 -0.00004 0.00001 -0.00000 -0.00003 -0.00010 -0.00045 -0.00041 -0.00001 -0.00002 0.00001 0.00003 -0.00002 -0.00001 -0.00003 0.00000 0.00002 0.00003 0.00008 0.00002 0.00001 0.00003 -0.00004 -0.00003 0.00001 0.00005 0.00001 -0.00006 -0.00008 0.00001 0.00008 -0.00003 -0.00004 -0.00003 -0.00002 -0.00004 0.00009 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00005 -0.00010 0.00013 -0.00002 -0.00001 -0.00001 0.00008 0.00006 -0.00010 0.00003 -0.00017 -0.00019 0.00002 -0.00019 0.00041 0.00021 0.00015 0.00021 0.00018 0.00012 0.00018 0.00022 0.00016 0.00022 -0.00035 -0.00027 -0.00029 -0.00035 -0.00027 -0.00030 -0.00032 -0.00024 -0.00027 -0.00016 -0.00021 -0.00005 -0.00016 -0.00021 -0.00005 -0.00022 -0.00026 -0.00010 -0.00030 -0.00022 -0.00036 -0.00032 -0.00024 -0.00037 -0.00026 -0.00018 -0.00032 -0.00004 -0.00002 -0.00002 0.00001 -0.00002 0.00003 0.00004 -0.00116 0.00107 -0.00003 -0.00245 0.00078 0.00008 -0.00012 0.00004 -0.00001 0.00000 0.00002 0.00008 -0.00099 -0.00095 0.00001 0.00002 -0.00001 -0.00004 0.00002 0.00001 0.00003 -0.00001 -0.00002 -0.00006 -0.00010 -0.00002 -0.00001 -0.00003 0.00003 0.00002 0.00000 -0.00002 -0.00004 0.00005 0.00009 -0.00002 -0.00005 0.00004 0.00000 0.00002 0.00000 0.00003 -0.00009 0.00003 0.00001 -0.00001 -0.00000 0.00000 0.00005 0.00010 -0.00014 0.00003 0.00000 0.00001 -0.00009 -0.00007 0.00011 0.00008 0.00018 -0.00003 0.00027 -0.00009 -0.00016 -0.00030 -0.00023 -0.00028 -0.00027 -0.00020 -0.00026 -0.00029 -0.00022 -0.00028 0.00037 0.00027 0.00031 0.00037 0.00027 0.00031 0.00033 0.00024 0.00027 0.00018 0.00023 0.00006 0.00017 0.00022 0.00005 0.00022 0.00027 0.00010 0.00044 0.00036 0.00050 0.00047 0.00039 0.00053 0.00042 0.00034 0.00048 -0.00008 -0.00008 -0.00009 0.00015 0.00016 0.00010 0.00000 -0.00010 0.00056 -0.00002 -0.00015 0.00042 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00144 -0.00136 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00002 -0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00003 -0.00003 -0.00002 0.00001 -0.00002 0.00003 0.00000 -0.00003 -0.00002 -0.00001 -0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00002 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00012 0.00001 -0.00024 0.00025 -0.00030 0.00022 -0.00009 -0.00008 -0.00008 -0.00009 -0.00009 -0.00008 -0.00007 -0.00007 -0.00006 0.00002 0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00014 0.00014 0.00015 0.00015 0.00015 0.00016 0.00016 0.00015 0.00017 -0.00012 -0.00010 -0.00010 0.00016 0.00014 0.00013 0.00005 -0.00125 0.00163 -0.00005 -0.00261 0.00120 2.83892 2.83716 2.83807 2.83769 2.05550 2.05552 2.05529 6.65360 6.48375 2.05656 2.05613 2.05638 2.05644 2.05635 2.05633 2.05639 2.05627 2.05655 1.93758 1.93766 1.91089 1.90781 1.91139 1.91141 1.91078 1.91151 1.89946 1.89619 1.89698 1.92395 1.92393 1.92273 1.63815 1.72423 1.89738 1.89727 1.89731 1.92433 1.92397 1.92298 1.89666 1.89802 1.89664 1.92389 1.92382 1.92418 1.89775 1.89801 1.89713 1.92361 1.92280 1.92395 0.51833 2.22423 2.25250 2.73852 1.73578 1.80646 1.04102 3.13625 -1.05464 3.13480 -1.05316 1.03913 -1.05418 1.04105 3.13334 3.13157 -1.05653 1.03689 1.04000 3.13508 -1.05468 -1.05604 1.03904 3.13246 1.04111 3.13569 -1.05257 3.13457 -1.05403 1.04089 -1.05302 1.04156 3.13648 1.04340 3.13828 -1.04999 -1.05186 1.04301 3.13793 3.13534 -1.05297 1.04196 2.96891 -1.23434 0.89271 -3.01450 1.18828 -0.93879 -0.48674 2.74437 -0.39597 0.49188 0.67385 -2.57830 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000007 0.001429 0.000312 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.225846e-08 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 1 1 1 1 2 2 2 4 5 6 6 6 10 10 10 14 14 14 18 18 2 6 10 14 3 4 5 18 18 7 8 9 11 12 13 15 16 17 19 20 1.5023 1.5014 1.5018 1.5016 1.0877 1.0877 1.0876 3.5217 3.4318 1.0883 1.0881 1.0882 1.0882 1.0882 1.0882 1.0882 1.0881 1.0883 1.0253 1.0254 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 6 6 10 1 1 1 3 3 4 2 2 1 1 1 7 7 8 1 1 1 11 11 12 1 1 1 15 15 16 4 4 4 5 5 19 1 1 1 1 1 1 2 2 2 2 2 2 4 5 6 6 6 6 6 6 10 10 10 10 10 10 14 14 14 14 14 14 18 18 18 18 18 18 6 10 14 10 14 14 3 4 5 4 5 5 18 18 7 8 9 8 9 9 11 12 13 12 13 13 15 16 17 16 17 17 5 19 20 19 20 20 109.4864 109.3092 109.5144 109.516 109.4804 109.5209 108.8293 108.6458 108.6901 110.2341 110.234 110.1624 93.8588 98.793 108.7127 108.7063 108.7085 110.2554 110.2342 110.1777 108.6704 108.748 108.6688 110.231 110.2265 110.2487 108.7326 108.7478 108.6978 110.2151 110.1692 110.2336 29.6914 127.438 129.0723 156.8915 99.4697 103.4897 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 10 10 10 14 14 14 2 2 2 10 10 10 14 14 14 2 2 2 6 6 6 14 14 14 2 2 2 6 6 6 10 10 10 1 3 5 1 3 4 2 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 4 4 4 5 5 2 2 2 2 2 2 2 2 2 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 4 4 4 5 5 5 18 18 18 18 18 3 4 5 3 4 5 3 4 5 7 8 9 7 8 9 7 8 9 11 12 13 11 12 13 11 12 13 15 16 17 15 16 17 15 16 17 18 18 18 18 18 18 5 19 20 4 19 59.6511 179.6984 -60.4223 179.616 -60.3367 59.5427 -60.3959 59.6514 179.5307 179.4247 -60.5351 59.4088 59.5865 179.6267 -60.4294 -60.5075 59.5327 179.4766 59.6503 179.6608 -60.3083 179.597 -60.3925 59.6384 -60.3337 59.6767 179.7076 59.7745 179.8022 -60.1683 -60.2761 59.7515 179.7811 179.6329 -60.3394 59.6901 170.1129 -70.7167 51.1544 -172.7274 68.0752 -53.7959 -27.8908 157.3128 -22.781 28.1856 38.7584 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 Grimme-D3 -0.0135528877 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 76.0562 AuxInfo=1/0/N:2,6,10,14,1;18/E:(1,2,3,4);/CRV:5.4;1.2/rA:20N4CHHHCHHHCHHHCHHHN2HH/rB:s1;s2;s2;s2;s1;s6;s6;s6;s1;s10;s10;s10;s1;s14;s14;s14;;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 1.502217 0.000000 2.120077 1.087735 0.000000 2.117774 1.087726 1.784460 0.000000 2.118179 1.087573 1.784540 1.783579 0.000000 1.501428 2.452657 2.669973 3.392596 2.675753 0.000000 2.118234 3.393722 3.664728 4.211709 3.662579 1.088283 0.000000 2.117959 2.676410 2.431085 3.663237 3.026814 1.088038 1.785584 0.000000 2.118123 2.666326 3.000770 3.659501 2.426412 1.088193 1.785421 1.784621 0.000000 1.501797 2.450307 3.392488 2.671421 2.663699 2.452786 2.668210 3.393411 2.675970 0.000000 2.118037 2.664945 3.659157 2.422385 2.997166 3.393263 3.661717 4.211848 3.663356 1.088241 0.000000 2.118971 3.392308 4.213675 3.660025 3.657986 2.676340 2.428639 3.663996 3.025732 1.088166 1.785305 0.000000 2.117952 2.670970 3.659325 3.018626 2.420653 2.668212 3.002499 3.661424 2.428281 1.088155 1.785202 1.785493 0.000000 1.501631 2.453357 2.678369 2.667983 3.393342 2.452091 2.675926 2.666794 3.393021 2.453060 2.674989 2.669915 3.393440 0.000000 2.118634 2.670604 2.433118 3.004642 3.663680 2.674353 3.024393 2.425719 3.661817 3.394006 3.662960 3.663367 4.212413 1.088176 0.000000 2.118802 3.394450 3.667142 3.660821 4.212663 2.669427 2.430214 3.002917 3.663390 2.676097 3.023737 2.430013 3.664177 1.088135 1.785100 0.000000 2.118270 2.674269 3.024162 2.425747 3.661147 3.393014 3.664189 3.659928 4.212069 2.669235 2.427967 3.005192 3.661901 1.088281 1.784703 1.785283 0.000000 5.234400 3.747319 3.724426 3.513411 3.423075 5.941156 6.987197 5.918157 5.715817 5.753621 5.577766 6.831030 5.533984 6.011410 5.977087 7.047737 5.850590 0.000000 6.090035 4.607832 4.561128 4.214296 4.380957 6.888971 7.923311 6.846986 6.712680 6.571409 6.275285 7.651685 6.401469 6.742427 6.689830 7.798759 6.462414 1.025280 0.000000 5.710748 4.256645 4.184328 4.235344 3.731621 6.200996 7.267433 6.146733 5.826351 6.237816 6.196644 7.300971 5.876054 6.629573 6.563818 7.634173 6.596900 1.025381 1.611260 0.000000 4.6103588 1.0516118 1.0488912 -10.20753 -1.01426 -0.74226 -0.74218 -0.74127 -0.72901 -0.62324 -0.51662 -0.51653 -0.51634 -0.43899 -0.43877 -0.39673 -0.39654 -0.39649 -0.39599 -0.39568 -0.39563 -0.37956 -0.23667 -0.16722 0.00630 0.02145 0.03469 0.03500 0.04189 0.04863 0.05371 0.05494 0.07248 0.07366 0.08457 0.10169 0.10943 0.11447 0.11569 0.11709 0.12669 0.13789 0.14368 0.16460 0.16607 0.16821 0.17019 0.17386 0.17942 0.18680 0.18689 0.19376 0.20541 0.22655 0.23162 0.24019 0.24534 0.24812 0.26243 0.26704 0.27431 0.28693 0.31634 0.32039 0.32730 0.37144 0.37588 0.42446 0.48180 0.48381 0.49643 0.53345 0.53942 0.53949 0.54155 0.54373 0.54409 0.56572 0.59204 0.60503 0.60709 0.60986 0.62182 0.63723 0.63831 0.64462 0.64755 0.65789 0.75336 0.75459 0.75623 0.75806 0.79915 0.81725 0.82264 0.82971 0.84611 0.85193 0.90557 1.06546 1.06600 1.07022 1.09190 1.09253 1.15115 1.40483 1.40511 1.40549 1.44879 1.55730 1.55961 1.56248 1.59779 1.60035 1.60081 1.61789 1.61927 1.71471 1.71497 1.71954 1.83451 1.83558 1.83633 1.88083 2.02808 2.03422 2.05997 2.08718 2.16103 2.20518 2.20730 2.37683 2.37938 2.38085 2.42537 2.42681 2.43302 2.49586 2.50036 2.50366 2.62817 2.63880 2.67938 2.67966 2.68168 2.68407 2.68508 2.93767 3.14306 3.14346 3.14358 3.14601 3.14990 3.19776 3.19837 3.20987 3.35366 3.47140 3.47277 3.47517 3.88415 4.00106 4.07465 4.51895 4.51923 4.52365 23.46347 23.57906 23.57931 23.58262 35.37069 35.37768 -8.1626 21.2898 0.9135 22.8192 -51.7801 -138.1796 -39.2022 37.3008 3.7024 -2.8990 24.6072 -61.7923 37.1851 37.3008 3.7024 -2.8990 -87.3534 627.1122 2.8113 -190.3199 121.7507 12.3870 -24.4398 64.5677 7.8090 -15.8239 -492.8516 -3833.2873 -205.6763 428.8928 41.4658 1072.0304 -11.6628 8.8565 -16.6156 -671.4410 -118.9481 -371.1583 -58.1778 68.5496 125.6027 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 76.0562 AuxInfo=1/0/N:2,6,10,14,1;18/E:(1,2,3,4);/CRV:5.4;1.2/rA:20N4CHHHCHHHCHHHCHHHN2HH/rB:s1;s2;s2;s2;s1;s6;s6;s6;s1;s10;s10;s10;s1;s14;s14;s14;;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 1.502291 0.000000 2.120097 1.087722 0.000000 2.117769 1.087737 1.784577 0.000000 2.118248 1.087619 1.784479 1.783713 0.000000 1.501354 2.452695 2.670733 3.392572 2.674953 0.000000 2.118211 3.393798 3.665055 4.211697 3.662294 1.088285 0.000000 2.117960 2.676056 2.431470 3.663414 3.024949 1.088059 1.785534 0.000000 2.118087 2.666844 3.002644 3.659438 2.426027 1.088192 1.785414 1.784613 0.000000 1.501847 2.450414 3.392560 2.670598 2.664655 2.452780 2.668694 3.393468 2.675550 0.000000 2.118054 2.665360 3.659050 2.421828 2.999089 3.393217 3.661852 4.211867 3.663231 1.088222 0.000000 2.119008 3.392415 4.213733 3.659617 3.658520 2.675964 2.428749 3.664000 3.024515 1.088173 1.785312 0.000000 2.117988 2.670760 3.659582 3.016939 2.421323 2.668541 3.003720 3.661483 2.428177 1.088160 1.785252 1.785453 0.000000 1.501638 2.453352 2.677570 2.668668 3.393378 2.452072 2.675504 2.667268 3.393024 2.453086 2.674594 2.670326 3.393466 0.000000 2.118643 2.670998 2.432671 3.006422 3.663557 2.673926 3.023097 2.425764 3.661754 3.394052 3.662915 3.663470 4.212454 1.088192 0.000000 2.118791 3.394460 3.666766 3.661073 4.212709 2.669802 2.430173 3.004199 3.663443 2.675716 3.022546 2.430012 3.664088 1.088129 1.785078 0.000000 2.118263 2.673757 3.022264 2.425927 3.661255 3.392968 3.664119 3.660037 4.212037 2.669662 2.427978 3.006455 3.662027 1.088277 1.784701 1.785349 0.000000 5.242624 3.755144 3.729939 3.521696 3.431773 5.948343 6.994826 5.923112 5.723870 5.763380 5.588453 6.840660 5.543473 6.018632 5.983415 7.055227 5.857348 0.000000 6.096252 4.611312 4.547619 4.224194 4.393307 6.889266 7.925748 6.835358 6.718979 6.593366 6.302830 7.672531 6.428815 6.740679 6.677266 7.799191 6.464000 1.025334 0.000000 5.720562 4.266867 4.198233 4.243330 3.739833 6.211973 7.278149 6.159067 5.836577 6.244067 6.202193 7.307443 5.880090 6.640596 6.577388 7.644912 6.605937 1.025376 1.610343 0.000000 4.6102124 1.0491057 1.0464094 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 180 180 180 180 180 MxSgAt= 20 MxSgA2= 20. 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 20 20 20 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0135519702 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 20 20 20 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0135477354 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 20 20 20 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0135441816 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 20 20 20 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0135450753 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 20 20 20 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0135449898 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 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. NBasis= 174 RedAO= T EigKep= 1.54D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 180 180 180 180 180 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 1 1 -269.987854149988 -270.112299051210 -0.124444901222 -270.326833912473 -0.214534861263 -270.353358713514 -0.026524801041 -270.357715621189 -0.004356907674 -270.357941793904 -0.000226172716 -270.357980255543 -0.000038461639 -270.357981923916 -0.000001668373 -270.357981978408 -0.000000054492 -270.357981978696 -0.000000000288 -270.357981978736 -0.000000000040 -270.357981979 11 2.690300782266e+02 -1.144827159576e+03 3.452735943152e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2621440000 LenX= 2621371348 LenY= 2621338507 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. Fock matrices will be formed incrementally for 20 cycles. -3.21140583e+00 8.37604048e+00 3.59379344e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 7 6 1 1 1 6 1 1 1 6 1 1 1 6 1 1 1 7 1 1 -0.000008963 0.000056570 0.000055202 -0.000038383 -0.000026283 -0.000002910 -0.000008896 0.000006489 0.000001338 0.000012855 0.000016719 -0.000020232 0.000031492 -0.000007251 0.000034528 -0.000004884 -0.000040632 -0.000052833 -0.000011829 -0.000001864 0.000017236 -0.000023924 -0.000005918 0.000011542 -0.000011721 -0.000006381 0.000018466 0.000013738 -0.000023684 -0.000037216 0.000020333 0.000014858 0.000019209 0.000033654 0.000016666 0.000012850 0.000019708 0.000016252 0.000024924 0.000015744 0.000015192 -0.000052297 -0.000020235 0.000004815 -0.000011538 0.000007955 0.000006597 -0.000001750 0.000013188 -0.000000756 -0.000006596 -0.000051788 0.000069104 -0.000063744 0.000072557 -0.000029901 0.000105846 -0.000060601 -0.000080592 -0.000052024 0.000105846 0.000034091 (Enter /mnt/data/applications/G16/g16/l716.exe) Closed 1 1 1 -270.357944372099 -270.357985454249 -0.000041082150 -270.357986027637 -0.000000573388 -270.357986075707 -0.000000048070 -270.357986099190 -0.000000023483 -270.357986099381 -0.000000000191 -270.357986099411 -0.000000000029 -270.357986099420 -0.000000000010 -270.357986099 8 2.690299038880e+02 -1.144697074631e+03 3.452054457435e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2621440000 LenX= 2621371348 LenY= 2621338507 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. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G16/g16/l716.exe) PT2565.700S 2020-03-31T18:36:49.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 N C H H H C H H H C H H H C H H H N H H 0.104966 -0.773908 0.311685 0.310441 0.311587 -0.676451 0.313831 0.312786 0.311496 -0.691781 0.313006 0.313667 0.312396 -0.673766 0.311816 0.313441 0.311618 -1.581581 0.278543 0.266209 -0.00000 -10.20757 -1.01426 -0.74226 -0.74219 -0.74127 -0.72907 -0.62325 -0.51662 -0.51654 -0.51634 -0.43900 -0.43878 -0.39673 -0.39654 -0.39650 -0.39599 -0.39569 -0.39565 -0.37942 -0.23682 -0.16724 0.00633 0.02150 0.03469 0.03500 0.04185 0.04860 0.05370 0.05493 0.07246 0.07379 0.08434 0.10163 0.10934 0.11447 0.11574 0.11709 0.12661 0.13791 0.14358 0.16463 0.16596 0.16818 0.17017 0.17387 0.17916 0.18680 0.18690 0.19375 0.20607 0.22652 0.23152 0.24019 0.24554 0.24753 0.26251 0.26698 0.27438 0.28683 0.31645 0.32047 0.32726 0.37144 0.37575 0.42448 0.48184 0.48384 0.49620 0.53348 0.53944 0.53958 0.54156 0.54378 0.54413 0.56549 0.59217 0.60496 0.60710 0.60984 0.62202 0.63722 0.63837 0.64443 0.64747 0.65798 0.75334 0.75456 0.75623 0.75817 0.79910 0.81710 0.82248 0.82966 0.84490 0.85277 0.90586 1.06549 1.06601 1.07029 1.09187 1.09252 1.14912 1.40481 1.40509 1.40545 1.44878 1.55730 1.55960 1.56238 1.59778 1.60033 1.60078 1.61782 1.61923 1.71469 1.71498 1.71927 1.83450 1.83555 1.83631 1.88069 2.02743 2.03430 2.06025 2.08668 2.16144 2.20516 2.20736 2.37678 2.37928 2.38071 2.42536 2.42682 2.43281 2.49585 2.50033 2.50352 2.62820 2.63848 2.67932 2.67964 2.68167 2.68419 2.68504 2.93774 3.14294 3.14347 3.14358 3.14597 3.14987 3.19772 3.19835 3.20975 3.35362 3.47134 3.47280 3.47517 3.88410 4.00089 4.07425 4.51887 4.51930 4.52353 23.46354 23.57908 23.57930 23.58255 35.36991 35.37767 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 N C H H H C H H H C H H H C H H H N H H 0.105020 -0.774680 0.311658 0.310375 0.311622 -0.676232 0.313829 0.312799 0.311479 -0.691361 0.313011 0.313694 0.312356 -0.673769 0.311830 0.313479 0.311639 -1.581256 0.278123 0.266385 -0.00000 -3.24293476e+00 8.37997818e+00 3.94808701e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -8.2427 21.2998 1.0035 22.8611 -51.9467 -138.1092 -39.4439 37.8318 3.8775 -3.5011 24.5532 -61.6093 37.0560 37.8318 3.8775 -3.5011 -87.6398 625.7728 3.1787 -193.5242 123.0946 12.8228 -25.0411 65.8415 11.5954 -16.9824 -493.3484 -3820.9471 -206.2563 432.2271 42.6144 1090.7030 -34.8177 9.5027 -18.3617 -680.9667 -120.4511 -378.2659 -60.8997 75.8882 128.8591 0 -270.3579861 2.335E-9 1.499E-5 18.2547145,-45.8049765,27.5502621,28.1270004,2.8827936,-2.6030125 C01 [X(C4H14N2)] -3.2429348 8.3799782 0.3948087 0.000000566 0.000018751 0.000006964 -0.000009119 -0.000013927 0.000000773 -0.000010222 -0.000001777 -0.000004929 0.000011966 -0.000001365 -0.000002889 0.000013663 -0.000012433 0.000017753 -0.000003396 -0.000013874 -0.000005933 -0.000008335 -0.000003753 0.000009627 -0.000022360 -0.000006616 0.000003029 -0.000011347 -0.000008741 0.000017829 0.000013583 -0.000009215 -0.000002913 0.000024271 0.000010751 0.000007915 0.000026412 0.000010229 0.000009454 0.000018553 0.000007287 0.000021303 0.000008215 0.000009437 -0.000029641 -0.000013462 0.000003909 -0.000019415 0.000007523 0.000006313 -0.000010971 0.000011684 0.000005001 -0.000016375 -0.000022164 -0.000040737 -0.000021719 0.000000342 0.000007325 0.000009427 -0.000036374 0.000033434 0.000010715 76.0562 AuxInfo=1/0/N:2,6,10,14,1;18/E:(1,2,3,4);/CRV:5.4;1.2/rA:20N4CHHHCHHHCHHHCHHHN2HH/rB:s1;s2;s2;s2;s1;s6;s6;s6;s1;s10;s10;s10;s1;s14;s14;s14;;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-KIMIK2149 LMORAN ch3nch33-nh2_6311+Gd AM64L-G16RevA.03 RB3LYP 6-311+G(d) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 76.0562 AuxInfo=1/0/N:2,6,10,14,1;18/E:(1,2,3,4);/CRV:5.4;1.2/rA:20N4CHHHCHHHCHHHCHHHN2HH/rB:s1;s2;s2;s2;s1;s6;s6;s6;s1;s10;s10;s10;s1;s14;s14;s14;;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;; ch3nch33-nh2_6311+Gd Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 14 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 14 1 1 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 1.0078250 1.0078250 2 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 2 1 1 4.5500000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 4.5500000 1.0000000 1.0000000 (Enter /mnt/data/applications/G16/g16/l101.exe) Structure from the checkpoint file: "/scratch/Gau-20272.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 1 1 2 2 2 4 5 6 6 6 10 10 10 14 14 14 18 18 2 6 10 14 3 4 5 18 18 7 8 9 11 12 13 15 16 17 19 20 1.5023 1.5014 1.5018 1.5016 1.0877 1.0877 1.0876 3.5217 3.4318 1.0883 1.0881 1.0882 1.0882 1.0882 1.0882 1.0882 1.0881 1.0883 1.0253 1.0254 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 2 2 2 6 6 10 1 1 1 3 3 4 2 2 1 1 1 7 7 8 1 1 1 11 11 12 1 1 1 15 15 16 4 4 4 5 5 19 1 1 1 1 1 1 2 2 2 2 2 2 4 5 6 6 6 6 6 6 10 10 10 10 10 10 14 14 14 14 14 14 18 18 18 18 18 18 6 10 14 10 14 14 3 4 5 4 5 5 18 18 7 8 9 8 9 9 11 12 13 12 13 13 15 16 17 16 17 17 5 19 20 19 20 20 109.4864 109.3092 109.5144 109.516 109.4804 109.5209 108.8293 108.6458 108.6901 110.2341 110.234 110.1624 93.8588 98.793 108.7127 108.7063 108.7085 110.2554 110.2342 110.1777 108.6704 108.748 108.6688 110.231 110.2265 110.2487 108.7326 108.7478 108.6978 110.2151 110.1692 110.2336 29.6914 127.438 129.0723 156.8915 99.4697 103.4897 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 6 6 6 10 10 10 14 14 14 2 2 2 10 10 10 14 14 14 2 2 2 6 6 6 14 14 14 2 2 2 6 6 6 10 10 10 1 3 5 1 3 4 2 2 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 4 4 4 5 5 5 2 2 2 2 2 2 2 2 2 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 4 4 4 5 5 5 18 18 18 18 18 18 3 4 5 3 4 5 3 4 5 7 8 9 7 8 9 7 8 9 11 12 13 11 12 13 11 12 13 15 16 17 15 16 17 15 16 17 18 18 18 18 18 18 5 19 20 4 19 20 59.6511 179.6984 -60.4223 179.616 -60.3367 59.5427 -60.3959 59.6514 179.5307 179.4247 -60.5351 59.4088 59.5865 179.6267 -60.4294 -60.5075 59.5327 179.4766 59.6503 179.6608 -60.3083 179.597 -60.3925 59.6384 -60.3337 59.6767 179.7076 59.7745 179.8022 -60.1683 -60.2761 59.7515 179.7811 179.6329 -60.3394 59.6901 170.1129 -70.7167 51.1544 -172.7274 68.0752 -53.7959 -27.8908 157.3128 -22.781 28.1856 38.7584 -147.7947 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00010 0.00024 0.00049 0.00069 0.00141 0.00210 0.00299 0.00465 0.00478 0.00511 0.03220 0.04289 0.04762 0.04771 0.04777 0.04785 0.04851 0.04861 0.05448 0.05498 0.05661 0.05777 0.07616 0.12137 0.12884 0.12900 0.13809 0.14104 0.15010 0.15381 0.17528 0.18408 0.18515 0.19196 0.19969 0.20004 0.28405 0.30224 0.30425 0.31448 0.32947 0.34750 0.34821 0.34827 0.34894 0.34938 0.34998 0.35017 0.35229 0.35465 0.35508 0.35664 0.40869 0.41110 Angle between NR and scaled steps= 15.91 degrees. Angle between quadratic step and forces= 37.59 degrees. 1 2 3 0.00345388 0.00002481 0.00000000 0.00002510 0.00000210 0.00000210 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 2.83892 2.83715 2.83808 2.83768 2.05550 2.05552 2.05530 6.65504 6.48511 2.05656 2.05613 2.05639 2.05644 2.05635 2.05632 2.05638 2.05627 2.05655 1.93760 1.93768 1.91090 1.90781 1.91139 1.91141 1.91079 1.91150 1.89943 1.89623 1.89700 1.92395 1.92395 1.92270 1.63814 1.72426 1.89739 1.89728 1.89732 1.92432 1.92395 1.92296 1.89666 1.89801 1.89663 1.92389 1.92382 1.92420 1.89774 1.89801 1.89714 1.92362 1.92282 1.92394 0.51821 2.22421 2.25274 2.73827 1.73607 1.80624 1.04111 3.13633 -1.05457 3.13489 -1.05307 1.03922 -1.05411 1.04111 3.13340 3.13155 -1.05654 1.03688 1.03998 3.13508 -1.05469 -1.05605 1.03904 3.13246 1.04109 3.13567 -1.05258 3.13456 -1.05405 1.04089 -1.05302 1.04156 3.13649 1.04326 3.13814 -1.05013 -1.05202 1.04286 3.13777 3.13519 -1.05312 1.04179 2.96903 -1.23424 0.89281 -3.01466 1.18814 -0.93892 -0.48679 2.74563 -0.39760 0.49193 0.67646 -2.57950 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00002 -0.00002 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00002 -0.00003 0.00002 -0.00003 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 -0.00006 0.00001 0.00000 -0.00000 -0.00001 0.00003 -0.00599 -0.00411 0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00002 -0.00000 -0.00001 -0.00006 -0.00007 0.00002 -0.00001 -0.00003 0.00001 -0.00000 0.00001 -0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00004 0.00039 -0.00057 0.00001 0.00001 0.00001 -0.00005 0.00002 0.00000 0.00000 0.00000 0.00001 0.00002 0.00006 -0.00008 0.00001 0.00000 0.00000 -0.00005 -0.00004 0.00008 0.00043 0.01455 -0.01470 0.01508 -0.01511 0.00015 -0.00015 -0.00015 -0.00011 -0.00012 -0.00012 -0.00009 -0.00014 -0.00014 -0.00010 0.00012 0.00007 0.00009 0.00011 0.00006 0.00008 0.00010 0.00005 0.00007 0.00003 0.00005 -0.00004 0.00006 0.00008 -0.00002 0.00007 0.00009 -0.00001 0.00019 0.00014 0.00023 0.00018 0.00013 0.00023 0.00016 0.00011 0.00021 -0.00005 -0.00007 -0.00006 0.00059 0.00062 0.00059 0.00009 -0.00212 0.00034 -0.00016 -0.00019 0.00069 0.00006 -0.00006 0.00001 0.00000 -0.00000 -0.00001 0.00003 -0.00599 -0.00411 0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00002 -0.00000 -0.00001 -0.00006 -0.00007 0.00002 -0.00001 -0.00003 0.00001 -0.00000 0.00001 -0.00002 -0.00002 0.00000 0.00002 -0.00003 0.00004 0.00039 -0.00057 0.00001 0.00001 0.00001 -0.00005 0.00002 0.00000 0.00000 0.00000 0.00001 0.00002 0.00006 -0.00008 0.00001 0.00000 0.00000 -0.00005 -0.00004 0.00008 0.00043 0.01455 -0.01470 0.01508 -0.01511 0.00015 -0.00015 -0.00015 -0.00011 -0.00012 -0.00013 -0.00008 -0.00014 -0.00014 -0.00010 0.00012 0.00007 0.00009 0.00011 0.00006 0.00008 0.00010 0.00005 0.00007 0.00003 0.00005 -0.00004 0.00006 0.00008 -0.00002 0.00007 0.00009 -0.00001 0.00019 0.00014 0.00023 0.00018 0.00013 0.00023 0.00016 0.00011 0.00021 -0.00005 -0.00007 -0.00006 0.00059 0.00062 0.00059 0.00009 -0.00214 0.00034 -0.00017 -0.00018 0.00069 2.83897 2.83709 2.83809 2.83769 2.05550 2.05552 2.05534 6.64905 6.48100 2.05657 2.05614 2.05638 2.05642 2.05636 2.05633 2.05640 2.05627 2.05654 1.93754 1.93761 1.91092 1.90779 1.91136 1.91143 1.91079 1.91151 1.89941 1.89620 1.89700 1.92397 1.92392 1.92274 1.63854 1.72369 1.89740 1.89729 1.89733 1.92427 1.92397 1.92297 1.89666 1.89802 1.89663 1.92391 1.92387 1.92412 1.89775 1.89801 1.89714 1.92357 1.92277 1.92402 0.51865 2.23876 2.23804 2.75336 1.72096 1.80639 1.04096 3.13618 -1.05467 3.13477 -1.05320 1.03913 -1.05425 1.04097 3.13330 3.13167 -1.05647 1.03697 1.04009 3.13514 -1.05461 -1.05595 1.03909 3.13252 1.04112 3.13573 -1.05262 3.13462 -1.05397 1.04087 -1.05296 1.04164 3.13648 1.04345 3.13828 -1.04990 -1.05184 1.04299 3.13800 3.13535 -1.05301 1.04200 2.96898 -1.23431 0.89275 -3.01407 1.18876 -0.93833 -0.48669 2.74348 -0.39726 0.49176 0.67628 -2.57881 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000007 0.026825 0.003458 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.603396e-06 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 20 20 20 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0135449898 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.502291 0.000000 2.120097 1.087722 0.000000 2.117769 1.087737 1.784577 0.000000 2.118248 1.087619 1.784479 1.783713 0.000000 1.501354 2.452695 2.670733 3.392572 2.674953 0.000000 2.118211 3.393798 3.665055 4.211697 3.662294 1.088285 0.000000 2.117960 2.676056 2.431470 3.663414 3.024949 1.088059 1.785534 0.000000 2.118087 2.666844 3.002644 3.659438 2.426027 1.088192 1.785414 1.784613 0.000000 1.501847 2.450414 3.392560 2.670598 2.664655 2.452780 2.668694 3.393468 2.675550 0.000000 2.118054 2.665360 3.659050 2.421828 2.999089 3.393217 3.661852 4.211867 3.663231 1.088222 0.000000 2.119008 3.392415 4.213733 3.659617 3.658520 2.675964 2.428749 3.664000 3.024515 1.088173 1.785312 0.000000 2.117988 2.670760 3.659582 3.016939 2.421323 2.668541 3.003720 3.661483 2.428177 1.088160 1.785252 1.785453 0.000000 1.501638 2.453352 2.677570 2.668668 3.393378 2.452072 2.675504 2.667268 3.393024 2.453086 2.674594 2.670326 3.393466 0.000000 2.118643 2.670998 2.432671 3.006422 3.663557 2.673926 3.023097 2.425764 3.661754 3.394052 3.662915 3.663470 4.212454 1.088192 0.000000 2.118791 3.394460 3.666766 3.661073 4.212709 2.669802 2.430173 3.004199 3.663443 2.675716 3.022546 2.430012 3.664088 1.088129 1.785078 0.000000 2.118263 2.673757 3.022264 2.425927 3.661255 3.392968 3.664119 3.660037 4.212037 2.669662 2.427978 3.006455 3.662027 1.088277 1.784701 1.785349 0.000000 5.242624 3.755144 3.729939 3.521696 3.431773 5.948343 6.994826 5.923112 5.723870 5.763380 5.588453 6.840660 5.543473 6.018632 5.983415 7.055227 5.857348 0.000000 6.096252 4.611312 4.547619 4.224194 4.393307 6.889266 7.925748 6.835358 6.718979 6.593366 6.302830 7.672531 6.428815 6.740679 6.677266 7.799191 6.464000 1.025334 0.000000 5.720562 4.266867 4.198233 4.243330 3.739833 6.211973 7.278149 6.159067 5.836577 6.244067 6.202193 7.307443 5.880090 6.640596 6.577388 7.644912 6.605937 1.025376 1.610343 0.000000 4.6102124 1.0491057 1.0464094 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. NBasis= 174 RedAO= T EigKep= 1.54D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 180 180 180 180 180 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 1 1 -270.357986099412 -270.357986099 1 2.690299050158e+02 -1.144697072558e+03 3.452054425433e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2621440000 LenX= 2621371348 LenY= 2621338507 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. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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. 6087 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=127991356. 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 2621440000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 6.11D-15 1.59D-09 XBig12= 5.07D+01 2.63D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 6.11D-15 1.59D-09 XBig12= 1.21D+00 3.72D-01. 60 vectors produced by pass 2 Test12= 6.11D-15 1.59D-09 XBig12= 8.42D-03 1.78D-02. 60 vectors produced by pass 3 Test12= 6.11D-15 1.59D-09 XBig12= 1.79D-05 1.15D-03. 60 vectors produced by pass 4 Test12= 6.11D-15 1.59D-09 XBig12= 1.55D-08 2.35D-05. 30 vectors produced by pass 5 Test12= 6.11D-15 1.59D-09 XBig12= 8.83D-12 6.68D-07. 3 vectors produced by pass 6 Test12= 6.11D-15 1.59D-09 XBig12= 7.92D-15 2.12D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 333 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 100.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 99.188 -1.013 96.525 -11.033 -3.556 105.526 91.784 -0.645 90.798 -6.234 -1.738 95.289 (Enter /mnt/data/applications/G16/g16/l716.exe) PT3009.100S 2020-03-31T18:41:02.000+02:00 -10.20757 -1.01426 -0.74226 -0.74219 -0.74127 -0.72907 -0.62325 -0.51662 -0.51654 -0.51634 -0.43900 -0.43878 -0.39673 -0.39654 -0.39650 -0.39599 -0.39569 -0.39565 -0.37942 -0.23682 -0.16724 0.00633 0.02150 0.03469 0.03500 0.04185 0.04860 0.05370 0.05493 0.07246 0.07379 0.08434 0.10163 0.10934 0.11447 0.11574 0.11709 0.12661 0.13791 0.14358 0.16463 0.16596 0.16818 0.17017 0.17387 0.17916 0.18680 0.18690 0.19375 0.20607 0.22652 0.23152 0.24019 0.24554 0.24753 0.26251 0.26698 0.27438 0.28683 0.31645 0.32047 0.32726 0.37144 0.37575 0.42448 0.48184 0.48384 0.49620 0.53348 0.53944 0.53958 0.54156 0.54378 0.54413 0.56549 0.59217 0.60496 0.60710 0.60984 0.62202 0.63722 0.63837 0.64443 0.64747 0.65798 0.75334 0.75456 0.75623 0.75817 0.79910 0.81710 0.82248 0.82966 0.84490 0.85277 0.90586 1.06549 1.06601 1.07029 1.09187 1.09252 1.14912 1.40481 1.40509 1.40545 1.44878 1.55730 1.55960 1.56238 1.59778 1.60033 1.60078 1.61782 1.61923 1.71469 1.71498 1.71927 1.83450 1.83555 1.83631 1.88069 2.02743 2.03430 2.06025 2.08668 2.16144 2.20516 2.20736 2.37678 2.37928 2.38071 2.42536 2.42682 2.43281 2.49585 2.50033 2.50352 2.62820 2.63848 2.67932 2.67964 2.68167 2.68419 2.68504 2.93774 3.14294 3.14347 3.14358 3.14597 3.14987 3.19772 3.19835 3.20975 3.35362 3.47134 3.47280 3.47517 3.88410 4.00089 4.07425 4.51887 4.51930 4.52353 23.46354 23.57908 23.57930 23.58255 35.36991 35.37767 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 N C H H H C H H H C H H H C H H H N H H 0.105020 -0.774680 0.311659 0.310375 0.311622 -0.676232 0.313829 0.312799 0.311479 -0.691361 0.313011 0.313694 0.312356 -0.673769 0.311830 0.313479 0.311639 -1.581256 0.278123 0.266385 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 6 10 14 18 N C C C C N 0.105020 0.158975 0.261875 0.247700 0.263178 -1.036748 -0.00000 -3.24293497e+00 8.37997808e+00 3.94808982e-01 9.91875572e+01 -1.01323116e+00 9.65246628e+01 -1.10328678e+01 -3.55574701e+00 1.05526145e+02 -15.1953 -0.0006 0.0001 0.0004 15.6315 30.7266 37.8618 41.3665 66.1690 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.6694 40.7024 63.2885 81.0032 105.7625 159.8093 205.8114 314.5496 319.0272 327.8001 379.9491 384.1965 479.3392 484.1028 486.4980 762.2616 952.8585 954.3591 958.6906 1100.8919 1102.3937 1103.7911 1202.6370 1205.2165 1316.7409 1317.4746 1318.6317 1459.9777 1463.4592 1465.5286 1485.4558 1486.8842 1488.7263 1489.7248 1490.6840 1512.8290 1524.2415 1526.8092 1528.2644 1528.8148 3079.4256 3080.8342 3083.5823 3091.8476 3173.6649 3176.4285 3177.0907 3177.4646 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