Gaussian 09 GINC-KIMIK2093 EGARCIAP opt freq EM64L-G09RevD.01 5-Dec-2024 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 13 13 (6D, 7F) 6-31+G(d,p) RwB97XD 6-31+G(d,p) FOpt #p opt freq=noraman wb97xd 6-31+g(d,p) nosymm scf=(xqc,maxcyc=1024) 66.0382 1 1 AuxInfo=1/0/N:1;6;10;2;3;4;5;7;8;9;11;12;13/rA:13nC0N0O0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;/rC:.063,-.3623,-.0461;.9977,.41,-.4243;2.3158,-.0778,.3314;2.9585,-.2792,-.3763;2.6415,.7089,.81;-1.2883,-.1072,-.6203;-1.621,-1.0138,-1.1353;-1.2911,.7366,-1.3106;.2238,-1.1755,.6621;-2.2657,.1565,.5402;-3.2522,.2979,.1506;-2.262,-.6805,1.2068;-1.962,1.0354,1.0696; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28139.inp" -scrdir="/scratch/" nprocshared=8 mem=22GB #p opt freq=noraman wb97xd 6-31+g(d,p) nosymm scf=(xqc,maxcyc=1024) 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=1,6=6,7=111,11=2,16=1,25=1,30=1,71=1,74=-58/1,2,3 4//1 5/5=2,7=1024,8=3,13=1,38=5/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 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=1,6=6,7=111,11=2,16=1,25=1,30=1,71=1,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=1024,8=3,13=1,38=5/2,8 7/30=1/1,2,3,16 1/14=-1,18=20,19=15,26=3/3(-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 opt freq 1 2 3 4 5 6 7 8 9 10 11 12 13 12 14 16 1 1 12 1 1 1 12 1 1 1 12.0000000 14.0030740 15.9949146 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 2 0 1 1 0 1 1 1 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 1 1 2 3 3 6 6 6 10 10 10 2 6 9 3 4 5 7 8 10 11 12 13 1.2701 1.4902 1.0903 1.5958 0.9769 0.9768 1.0945 1.0901 1.54 1.07 1.07 1.07 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 6 1 2 2 4 1 1 1 7 7 8 6 6 6 11 11 12 1 1 1 2 3 3 3 6 6 6 6 6 6 10 10 10 10 10 10 6 9 9 3 4 5 5 7 8 10 8 10 10 11 12 13 12 13 13 116.6502 122.5687 120.7811 106.321 105.2664 105.1419 107.5545 108.3656 112.2586 108.3245 110.03 107.6715 110.0583 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 9 2 2 2 9 9 9 1 1 2 1 1 1 7 7 7 8 8 8 1 1 1 1 1 1 1 1 2 2 3 6 6 6 6 6 6 6 6 6 2 2 6 6 6 6 6 6 3 3 4 10 10 10 10 10 10 10 10 10 3 3 7 8 10 7 8 10 4 5 5 11 12 13 11 12 13 11 12 13 179.9936 -0.0091 121.7157 -0.0085 -121.74 -58.2817 179.9941 58.2626 122.7274 -123.835 111.7362 -177.4257 -57.4257 62.5743 -60.4338 59.5662 179.5662 59.5009 179.5009 -60.4991 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 61 100 0.10000e-02 0.10000e-05 F 13 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 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= 135 RedAO= T EigKep= 1.01D-04 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 Berny optimization. local minimum Step number 8 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00235 0.00419 0.00431 0.02538 0.04114 0.05140 0.05313 0.05439 0.05682 0.05704 0.07970 0.12170 0.12760 0.14679 0.15567 0.16058 0.16192 0.16579 0.17230 0.21398 0.22328 0.26548 0.31670 0.32945 0.34419 0.34783 0.34880 0.36762 0.37234 0.37663 0.51993 0.52019 0.75408 -2.63992744e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 2.39486 2.83249 2.06121 3.05092 1.84476 1.84461 2.07300 2.06458 2.90264 2.06230 2.06571 2.06435 2.03454 2.14684 2.10173 1.85496 1.83208 1.83272 1.87511 1.84698 1.92239 1.92974 1.88380 1.92700 1.95060 1.89640 1.95097 1.94376 1.88492 1.88448 1.90123 3.13767 0.01007 2.05880 0.02697 -2.13751 -1.09640 -3.12823 0.99047 2.14566 -2.16305 1.94435 -3.09157 -1.01315 1.11808 -1.05361 1.02482 -3.12714 1.04342 3.12185 -1.03011 -0.00002 -0.00003 0.00001 -0.00003 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 0.00002 -0.00002 0.00000 -0.00008 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00013 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00007 0.00010 0.00010 0.00000 -0.00003 0.00003 -0.00012 0.00001 0.00000 0.00002 0.00004 0.00009 -0.00005 0.00000 -0.00004 -0.00003 -0.00011 -0.00004 -0.00002 0.00006 0.00006 0.00005 0.00012 0.00042 0.00037 0.00030 0.00032 0.00008 0.00001 0.00003 -0.00016 -0.00014 0.00001 0.00013 0.00011 0.00013 0.00012 0.00011 0.00013 0.00008 0.00006 0.00008 0.00000 -0.00012 0.00001 -0.00003 0.00000 0.00000 -0.00002 -0.00001 0.00007 0.00000 -0.00005 -0.00005 0.00011 -0.00007 -0.00005 -0.00011 -0.00001 -0.00008 0.00001 0.00007 -0.00003 -0.00006 0.00008 -0.00001 -0.00004 0.00003 0.00004 0.00008 -0.00008 -0.00009 0.00002 -0.00012 0.00006 -0.00008 -0.00019 -0.00008 -0.00025 -0.00036 -0.00025 -0.00007 -0.00010 -0.00009 -0.00017 -0.00024 -0.00012 -0.00013 -0.00019 -0.00008 -0.00006 -0.00012 -0.00001 0.00000 -0.00010 0.00002 -0.00016 0.00000 0.00000 -0.00003 0.00000 0.00007 0.00007 0.00005 0.00005 0.00011 -0.00010 -0.00001 -0.00023 0.00000 -0.00008 0.00003 0.00012 0.00006 -0.00012 0.00008 -0.00005 -0.00007 -0.00008 0.00000 0.00006 -0.00002 -0.00003 0.00007 0.00000 0.00047 0.00029 0.00011 0.00024 -0.00017 -0.00035 -0.00022 -0.00023 -0.00023 -0.00008 -0.00005 -0.00012 0.00000 -0.00001 -0.00008 0.00005 0.00001 -0.00006 0.00007 2.39486 2.83239 2.06123 3.05076 1.84476 1.84461 2.07297 2.06458 2.90271 2.06237 2.06576 2.06440 2.03465 2.14673 2.10171 1.85473 1.83208 1.83264 1.87514 1.84710 1.92245 1.92963 1.88388 1.92695 1.95053 1.89632 1.95097 1.94381 1.88490 1.88445 1.90130 3.13767 0.01055 2.05910 0.02708 -2.13727 -1.09657 -3.12858 0.99026 2.14543 -2.16328 1.94428 -3.09162 -1.01327 1.11809 -1.05361 1.02474 -3.12709 1.04344 3.12179 -1.03004 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000082 0.000015 0.000525 0.000221 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.424938e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 1 1 2 3 3 6 6 6 10 10 10 2 6 9 3 4 5 7 8 10 11 12 13 1.2673 1.4989 1.0907 1.6145 0.9762 0.9761 1.097 1.0925 1.536 1.0913 1.0931 1.0924 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 2 2 4 1 1 1 7 7 8 6 6 6 11 11 12 1 1 1 2 3 3 3 6 6 6 6 6 6 10 10 10 10 10 10 6 9 9 3 4 5 5 7 8 10 8 10 10 11 12 13 12 13 13 116.5705 123.0047 120.42 106.2816 104.9706 105.0073 107.436 105.8242 110.145 110.5662 107.9338 110.4091 111.7614 108.6555 111.7823 111.369 107.9979 107.973 108.9326 -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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 6 9 2 2 2 9 9 9 1 1 2 1 1 1 7 7 7 8 8 1 1 1 1 1 1 1 1 2 2 3 6 6 6 6 6 6 6 6 2 2 6 6 6 6 6 6 3 3 4 10 10 10 10 10 10 10 10 3 3 7 8 10 7 8 10 4 5 5 11 12 13 11 12 13 11 12 179.7752 0.5772 117.9608 1.5455 -122.4701 -62.8191 -179.2344 56.75 122.9371 -123.9337 111.4033 -177.1341 -58.0491 64.0614 -60.3673 58.7178 -179.1717 59.7837 178.8687 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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-D2 -0.0045620447 0 0 0 0 0 0 0 0 0 0 0 0 0 66.0382 AuxInfo=1/0/N:1;6;10;2;3;4;5;7;8;9;11;12;13/rA:13nC0N0O0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;/rC:.063,-.3622,-.0461;.9977,.41,-.4243;2.3158,-.0778,.3314;2.9585,-.2792,-.3763;2.6415,.7089,.81;-1.2883,-.1072,-.6204;-1.621,-1.0138,-1.1353;-1.2911,.7366,-1.3106;.2238,-1.1755,.6621;-2.2657,.1565,.5402;-3.2522,.2979,.1506;-2.262,-.6805,1.2068;-1.962,1.0354,1.0696; 0.000000 1.270132 0.000000 2.301939 1.595783 0.000000 2.915456 2.078881 0.976877 0.000000 2.920520 2.077256 0.976801 1.576083 0.000000 1.490239 2.352031 3.727849 4.257294 4.260968 0.000000 2.108668 3.064379 4.304160 4.699688 4.992098 1.094470 0.000000 2.154047 2.476098 4.045955 4.468098 4.468058 1.090131 1.789850 0.000000 1.090344 2.071974 2.385517 3.059370 3.068906 2.252276 2.580725 3.137330 0.000000 2.456722 3.412398 4.592272 5.321797 4.945577 1.540000 2.143071 2.170614 2.826133 0.000000 3.385928 4.290077 5.583601 6.259595 5.944698 2.148263 2.456623 2.484578 3.809885 1.070000 0.000000 2.660154 3.804664 4.699587 5.469949 5.111993 2.148263 2.451001 3.047569 2.592533 1.070000 1.747303 0.000000 2.701568 3.373808 4.481494 5.294251 4.622343 2.148263 3.029379 2.490844 3.135599 1.070000 1.747303 1.747303 0.000000 17.4404970 2.1917985 2.1032580 -1.47022 -1.24453 -1.05815 -0.94618 -0.93019 -0.86666 -0.85535 -0.78344 -0.72219 -0.70108 -0.66483 -0.63166 -0.61285 -0.60629 -0.59676 -0.17689 -0.15586 -0.11011 -0.05036 -0.04161 -0.03679 -0.01223 -0.00733 0.00331 0.01090 0.01854 0.02615 0.03808 0.04745 0.05232 0.06181 0.08224 0.09997 0.10756 0.12087 0.12563 0.14049 0.15533 0.15764 0.16422 0.18234 0.20119 0.20716 0.23553 0.27043 0.27408 0.29301 0.37320 0.53153 0.55107 0.56735 0.58406 0.60041 0.64692 0.65731 0.66981 0.74436 0.77719 0.80017 0.80311 0.83054 0.86316 0.86477 0.88331 0.92805 0.95009 0.96521 0.98922 1.01106 1.02286 1.06930 1.08767 1.16550 1.19130 1.22900 1.26685 1.34026 1.39452 1.41956 1.46112 1.50752 1.54855 1.58929 1.63083 1.70753 1.73253 1.81659 1.86907 1.88260 1.98983 1.99826 2.04335 2.07117 2.08026 2.09453 2.11745 2.16209 2.20151 2.23354 2.26544 2.30344 2.36419 2.40264 2.42294 2.48256 2.50148 2.56820 2.60246 2.62168 2.67865 2.69861 2.76215 2.77760 2.83757 2.85424 2.87155 2.91527 3.17945 3.25283 3.27930 3.33521 3.33849 3.36976 3.46733 3.50399 3.91513 4.19739 4.26642 4.38988 4.56972 5.1698 -0.6437 0.7469 5.2630 0.0640 -27.3840 -27.5427 1.7526 2.3223 1.8408 18.3516 -9.0964 -9.2551 1.7526 2.3223 1.8408 74.7397 -2.0654 2.6063 6.0420 6.2001 1.0697 6.4217 0.3392 2.2458 5.5752 -290.2231 -55.0479 -83.7012 12.9638 8.6554 2.6638 1.7882 10.0115 1.2844 -92.4170 -92.7807 -19.6432 15.6862 5.5988 3.3310 0 0 0 0 0 0 0 0 0 0 0 0 0 66.0382 AuxInfo=1/0/N:1;6;10;2;3;4;5;7;8;9;11;12;13/rA:13nC0N0O0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;/rC:.0776,-.3615,-.0381;1.0048,.4079,-.431;2.3494,-.0871,.313;2.9779,-.2851,-.4073;2.6826,.7006,.7835;-1.2906,-.0993,-.5912;-1.5656,-1.0026,-1.1498;-1.2581,.735,-1.2958;.2393,-1.1708,.675;-2.2927,.1536,.5451;-3.2849,.2896,.1117;-2.34,-.6895,1.2394;-2.0416,1.0585,1.1031; 0.000000 1.267304 0.000000 2.315133 1.614477 0.000000 2.924690 2.091357 0.976204 0.000000 2.930691 2.091773 0.976128 1.573803 0.000000 1.498889 2.356281 3.750711 4.276504 4.279726 0.000000 2.084894 3.018789 4.278453 4.659307 4.968412 1.096985 0.000000 2.137346 2.444565 4.034690 4.446792 4.455771 1.092531 1.770614 0.000000 1.090743 2.074049 2.399646 3.075045 3.079549 2.256547 2.572079 3.123865 0.000000 2.494703 3.448316 4.654127 5.373841 5.010881 1.536010 2.176667 2.190265 2.860342 0.000000 3.428271 4.325589 5.650556 6.310526 6.019265 2.150052 2.493415 2.507478 3.856191 1.091323 0.000000 2.753922 3.896396 4.817831 5.581621 5.231241 2.190979 2.530904 3.102656 2.683769 1.093129 1.767236 0.000000 2.794628 3.472409 4.606322 5.411299 4.748495 2.185288 3.090339 2.544254 3.218045 1.092409 1.766374 1.778534 0.000000 17.6647500 2.1438261 2.0613365 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= 135 135 135 135 135 MxSgAt= 13 MxSgA2= 13. 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= 135 RedAO= T EigKep= 1.03D-04 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 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= 135 135 135 135 135 MxSgAt= 13 MxSgA2= 13. 1 2.03396254e+00 -2.53236192e-01 2.93842507e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 6 7 8 1 1 6 1 1 1 6 1 1 1 0.004215649 -0.000819712 -0.006483753 -0.002210507 -0.000042238 -0.000748728 0.002172512 0.000229136 0.001744857 -0.000318836 0.000214096 0.000207024 0.000202517 -0.000416461 -0.000180185 -0.009851434 0.001219932 0.005542018 0.004551713 -0.000545232 -0.003552429 0.003729456 -0.001343147 -0.003031439 -0.000757142 -0.000041370 0.000534983 0.014434081 -0.002345144 -0.010841129 -0.013343074 0.001947882 -0.004901551 -0.003690785 -0.011383150 0.012149334 0.000865851 0.013325407 0.009560996 0.014434081 0.005906537 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -248.689041177952 -248.689046738980 -0.000005561028 -248.689047088887 -0.000000349907 -248.689047113600 -0.000000024713 -248.689047119770 -0.000000006170 -248.689047120201 -0.000000000431 -248.689047120317 -0.000000000115 -248.689047120342 -0.000000000025 -248.689047120340 0.000000000002 -248.689047120 9 2.464059119047e+02 -9.246132086761e+02 2.525309058633e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=85614381. IVT= 75141 IEndB= 75141 NGot= 2952790016 MDV= 2868433296 LenX= 2868433296 LenY= 2868414630 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= 9180 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) PT613.400S Thu Dec 5 14:51:04 2024 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 C N O H H C H H H C H H H -0.058891 -0.083960 -0.344027 0.466992 0.465515 -0.232695 0.231792 0.224790 0.246650 -0.508013 0.218765 0.183516 0.189566 1.00000 -1.46455 -1.24571 -1.05492 -0.94209 -0.92718 -0.86588 -0.85200 -0.77996 -0.71861 -0.69845 -0.66449 -0.63250 -0.61170 -0.60638 -0.59467 -0.18353 -0.15555 -0.10937 -0.04981 -0.04208 -0.03671 -0.01231 -0.00633 0.00342 0.01139 0.01910 0.02644 0.03732 0.04770 0.05272 0.06234 0.08243 0.09827 0.10767 0.11211 0.12540 0.13872 0.15430 0.15716 0.16293 0.18274 0.19797 0.20545 0.23427 0.26716 0.27437 0.28887 0.37433 0.52893 0.55313 0.57051 0.58492 0.59875 0.64551 0.65946 0.67074 0.74090 0.77537 0.80073 0.80358 0.82850 0.86208 0.86718 0.87584 0.92430 0.94927 0.96671 0.98014 1.01467 1.02008 1.05669 1.08387 1.15785 1.19268 1.22961 1.26091 1.34119 1.39981 1.41774 1.45332 1.50224 1.53951 1.58523 1.62107 1.69849 1.72698 1.80440 1.86376 1.87844 1.98726 2.00050 2.04004 2.04558 2.06814 2.08886 2.11902 2.15960 2.17693 2.20676 2.26074 2.30602 2.36031 2.40804 2.41169 2.48355 2.49293 2.55895 2.60111 2.61734 2.66892 2.69637 2.75067 2.76803 2.81725 2.82608 2.84183 2.89519 3.18053 3.20273 3.25769 3.31876 3.34047 3.38356 3.43281 3.46160 3.90831 4.19016 4.26490 4.38411 4.56086 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 C N O H H C H H H C H H H -0.059600 -0.072615 -0.354100 0.465371 0.464475 -0.232205 0.230221 0.223441 0.248780 -0.508985 0.217596 0.186055 0.191566 1.00000 2.02400643e+00 -2.54129257e-01 2.57423433e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.1445 -0.6459 0.6543 5.2260 0.2275 -27.4706 -27.4085 1.7099 1.8512 1.8427 18.4447 -9.2534 -9.1913 1.7099 1.8512 1.8427 75.6361 -1.9480 2.1650 6.1078 6.5637 0.8888 6.1243 0.1413 2.1830 5.4940 -298.6027 -55.2692 -82.9387 14.3767 7.7662 3.2370 2.0607 11.6319 1.5515 -95.0874 -94.2830 -19.4308 15.8479 5.8009 3.4114 0 -248.6890471 5.629E-9 2.525E-5 13.713189,-6.8796687,-6.8335203,1.2712815,1.3763238,1.3700336 C01 [X(C3H8N1O1)] 2.0145658 -0.2518353 0.2555143 0.000006717 -0.000004491 -0.000022750 0.000005320 0.000022258 0.000007489 -0.000021489 0.000001402 0.000012172 0.000000278 0.000006146 0.000022799 -0.000020150 0.000045240 -0.000011541 0.000026246 -0.000052614 -0.000013418 0.000010400 -0.000038836 0.000030103 -0.000004026 -0.000041651 -0.000023957 0.000007513 0.000031510 0.000060989 0.000037088 -0.000000560 -0.000008486 -0.000023507 -0.000014465 -0.000034593 -0.000006752 0.000009712 0.000016409 -0.000017639 0.000036349 -0.000035216 66.0382 AuxInfo=1/0/N:1;6;10;2;3;4;5;7;8;9;11;12;13/rA:13nC0N0O0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;/rC:.0776,-.3615,-.0381;1.0048,.4079,-.431;2.3494,-.0871,.313;2.9779,-.2851,-.4073;2.6826,.7006,.7835;-1.2906,-.0993,-.5912;-1.5656,-1.0026,-1.1498;-1.2581,.735,-1.2958;.2393,-1.1708,.675;-2.2927,.1536,.5451;-3.2849,.2896,.1117;-2.34,-.6895,1.2394;-2.0416,1.0585,1.1031; Gaussian 09 GINC-KIMIK2093 EGARCIAP opt freq EM64L-G09RevD.01 RwB97XD 6-31+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/6-31+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 66.0382 AuxInfo=1/0/N:1;6;10;2;3;4;5;7;8;9;11;12;13/rA:13nC0N0O0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;/rC:.0776,-.3615,-.0381;1.0048,.4079,-.431;2.3494,-.0871,.313;2.9779,-.2851,-.4073;2.6826,.7006,.7835;-1.2906,-.0993,-.5912;-1.5656,-1.0026,-1.1498;-1.2581,.735,-1.2958;.2393,-1.1708,.675;-2.2927,.1536,.5451;-3.2849,.2896,.1117;-2.34,-.6895,1.2394;-2.0416,1.0585,1.1031; opt freq Redundant internal coordinates found in file. 1 2 3 4 5 6 7 8 9 10 11 12 13 12 14 16 1 1 12 1 1 1 12 1 1 1 12.0000000 14.0030740 15.9949146 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 2 0 1 1 0 1 1 1 0 1 1 1 -3.6000000 -4.5500000 -5.6000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Structure from the checkpoint file: "/scratch/Gau-28140.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 1 1 2 3 3 6 6 6 10 10 10 2 6 9 3 4 5 7 8 10 11 12 13 1.2673 1.4989 1.0907 1.6145 0.9762 0.9761 1.097 1.0925 1.536 1.0913 1.0931 1.0924 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 2 2 6 1 2 2 4 1 1 1 7 7 8 6 6 6 11 11 12 1 1 1 2 3 3 3 6 6 6 6 6 6 10 10 10 10 10 10 6 9 9 3 4 5 5 7 8 10 8 10 10 11 12 13 12 13 13 116.5705 123.0047 120.42 106.2816 104.9706 105.0073 107.436 105.8242 110.145 110.5662 107.9338 110.4091 111.7614 108.6555 111.7823 111.369 107.9979 107.973 108.9326 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 6 9 2 2 2 9 9 9 1 1 2 1 1 1 7 7 7 8 8 8 1 1 1 1 1 1 1 1 2 2 3 6 6 6 6 6 6 6 6 6 2 2 6 6 6 6 6 6 3 3 4 10 10 10 10 10 10 10 10 10 3 3 7 8 10 7 8 10 4 5 5 11 12 13 11 12 13 11 12 13 179.7752 0.5772 117.9608 1.5455 -122.4701 -62.8191 -179.2344 56.75 122.9371 -123.9337 111.4033 -177.1341 -58.0491 64.0614 -60.3673 58.7178 -179.1717 59.7837 178.8687 -59.0207 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 3.00e-01 1.00e-07 1.00e-07 2 2 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. 0.00239 0.00270 0.00430 0.02991 0.03478 0.03672 0.04274 0.04534 0.04714 0.05415 0.07125 0.07930 0.10257 0.10448 0.11843 0.12187 0.12684 0.14229 0.14863 0.16905 0.18775 0.28006 0.30994 0.34114 0.34838 0.35024 0.35223 0.35342 0.35424 0.38450 0.50452 0.50859 0.72618 Angle between quadratic step and forces= 61.89 degrees. 1 2 0.00027845 0.00000006 0.00000005 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 2.39486 2.83249 2.06121 3.05092 1.84476 1.84461 2.07300 2.06458 2.90264 2.06230 2.06571 2.06435 2.03454 2.14684 2.10173 1.85496 1.83208 1.83272 1.87511 1.84698 1.92239 1.92974 1.88380 1.92700 1.95060 1.89640 1.95097 1.94376 1.88492 1.88448 1.90123 3.13767 0.01007 2.05880 0.02697 -2.13751 -1.09640 -3.12823 0.99047 2.14566 -2.16305 1.94435 -3.09157 -1.01315 1.11808 -1.05361 1.02482 -3.12714 1.04342 3.12185 -1.03011 -0.00002 -0.00003 0.00001 -0.00003 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 0.00002 -0.00002 0.00000 -0.00008 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -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 0.00002 -0.00015 0.00003 -0.00027 0.00001 0.00000 -0.00003 0.00000 0.00003 0.00007 0.00004 0.00004 0.00021 -0.00016 -0.00006 -0.00019 0.00002 -0.00010 0.00002 0.00010 0.00008 -0.00010 0.00005 -0.00006 -0.00006 -0.00004 0.00002 0.00008 -0.00006 -0.00007 0.00006 0.00002 0.00046 -0.00001 -0.00017 -0.00007 -0.00044 -0.00060 -0.00050 -0.00029 -0.00030 -0.00010 -0.00003 -0.00012 0.00003 0.00000 -0.00009 0.00006 -0.00002 -0.00010 0.00005 0.00002 -0.00015 0.00003 -0.00027 0.00001 0.00000 -0.00003 0.00000 0.00003 0.00007 0.00004 0.00004 0.00021 -0.00016 -0.00006 -0.00019 0.00002 -0.00010 0.00002 0.00010 0.00008 -0.00010 0.00005 -0.00006 -0.00006 -0.00004 0.00002 0.00008 -0.00006 -0.00007 0.00006 0.00002 0.00046 -0.00001 -0.00017 -0.00007 -0.00044 -0.00060 -0.00050 -0.00029 -0.00030 -0.00010 -0.00003 -0.00012 0.00003 0.00000 -0.00009 0.00006 -0.00002 -0.00010 0.00005 2.39488 2.83234 2.06123 3.05065 1.84476 1.84462 2.07298 2.06459 2.90267 2.06238 2.06576 2.06439 2.03475 2.14668 2.10167 1.85477 1.83210 1.83262 1.87513 1.84708 1.92247 1.92965 1.88385 1.92695 1.95054 1.89635 1.95099 1.94383 1.88486 1.88441 1.90130 3.13769 0.01053 2.05879 0.02681 -2.13758 -1.09684 -3.12883 0.98997 2.14536 -2.16335 1.94425 -3.09161 -1.01327 1.11812 -1.05361 1.02473 -3.12707 1.04341 3.12175 -1.03006 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000082 0.000015 0.000989 0.000278 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.216511e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 1 1 2 3 3 6 6 6 10 10 10 2 6 9 3 4 5 7 8 10 11 12 13 1.2673 1.4989 1.0907 1.6145 0.9762 0.9761 1.097 1.0925 1.536 1.0913 1.0931 1.0924 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 2 2 4 1 1 1 7 7 8 6 6 6 11 11 12 1 1 1 2 3 3 3 6 6 6 6 6 6 10 10 10 10 10 10 6 9 9 3 4 5 5 7 8 10 8 10 10 11 12 13 12 13 13 116.5705 123.0047 120.42 106.2816 104.9706 105.0073 107.436 105.8242 110.145 110.5662 107.9338 110.4091 111.7614 108.6555 111.7823 111.369 107.9979 107.973 108.9326 -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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 6 9 2 2 2 9 9 9 1 1 2 1 1 1 7 7 7 8 8 1 1 1 1 1 1 1 1 2 2 3 6 6 6 6 6 6 6 6 2 2 6 6 6 6 6 6 3 3 4 10 10 10 10 10 10 10 10 3 3 7 8 10 7 8 10 4 5 5 11 12 13 11 12 13 11 12 179.7752 0.5772 117.9608 1.5455 -122.4701 -62.8191 -179.2344 56.75 122.9371 -123.9337 111.4033 -177.1341 -58.0491 64.0614 -60.3673 58.7178 -179.1717 59.7837 178.8687 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6-31+G(d,p) (6D, 7F) 0.10000e-02 0.10000e-05 F 13 13 13 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0045103145 0.000000 1.267304 0.000000 2.315133 1.614477 0.000000 2.924690 2.091357 0.976204 0.000000 2.930691 2.091773 0.976128 1.573803 0.000000 1.498889 2.356281 3.750711 4.276504 4.279726 0.000000 2.084894 3.018789 4.278453 4.659307 4.968412 1.096985 0.000000 2.137346 2.444565 4.034690 4.446792 4.455771 1.092531 1.770614 0.000000 1.090743 2.074049 2.399646 3.075045 3.079549 2.256547 2.572079 3.123865 0.000000 2.494703 3.448316 4.654127 5.373841 5.010881 1.536010 2.176667 2.190265 2.860342 0.000000 3.428271 4.325589 5.650556 6.310526 6.019265 2.150052 2.493415 2.507478 3.856191 1.091323 0.000000 2.753922 3.896396 4.817831 5.581621 5.231241 2.190979 2.530904 3.102656 2.683769 1.093129 1.767236 0.000000 2.794628 3.472409 4.606322 5.411299 4.748495 2.185288 3.090339 2.544254 3.218045 1.092409 1.766374 1.778534 0.000000 17.6647500 2.1438261 2.0613365 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= 135 RedAO= T EigKep= 1.03D-04 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 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= 135 135 135 135 135 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 1 1 -248.689047120343 -248.689047120 1 2.464059104686e+02 -9.246132082383e+02 2.525309068617e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=85614381. IVT= 75141 IEndB= 75141 NGot= 2952790016 MDV= 2868433296 LenX= 2868433296 LenY= 2868414630 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= 9180 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 13. Will process 14 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111 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= 2952789747 using IRadAn= 2. Generate precomputed XC quadrature information. Keep R1 ints in memory in canonical form, NReq=85543547. 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= 9180 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 42 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 39 vectors produced by pass 0 Test12= 5.48D-15 2.38D-09 XBig12= 2.69D+01 2.10D+00. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 5.48D-15 2.38D-09 XBig12= 1.40D+00 2.25D-01. 39 vectors produced by pass 2 Test12= 5.48D-15 2.38D-09 XBig12= 4.05D-02 4.56D-02. 39 vectors produced by pass 3 Test12= 5.48D-15 2.38D-09 XBig12= 2.50D-04 3.28D-03. 39 vectors produced by pass 4 Test12= 5.48D-15 2.38D-09 XBig12= 1.14D-06 1.39D-04. 39 vectors produced by pass 5 Test12= 5.48D-15 2.38D-09 XBig12= 4.82D-09 1.09D-05. 24 vectors produced by pass 6 Test12= 5.48D-15 2.38D-09 XBig12= 2.20D-11 7.85D-07. 4 vectors produced by pass 7 Test12= 5.48D-15 2.38D-09 XBig12= 9.91D-14 4.76D-08. 3 vectors produced by pass 8 Test12= 5.48D-15 2.38D-09 XBig12= 7.37D-16 4.35D-09. InvSVY: IOpt=1 It= 1 EMax= 3.11D-15 Solved reduced A of dimension 265 with 42 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 48.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 68.273 2.571 38.068 1.197 -1.472 38.428 63.806 4.130 43.544 1.647 -2.587 41.858 (Enter /mnt/data/applications/G09/g09/l716.exe) PT376.700S Thu Dec 5 14:51:52 2024 -1.46455 -1.24571 -1.05492 -0.94209 -0.92718 -0.86588 -0.85200 -0.77996 -0.71861 -0.69845 -0.66449 -0.63250 -0.61170 -0.60638 -0.59467 -0.18353 -0.15555 -0.10937 -0.04981 -0.04208 -0.03671 -0.01231 -0.00633 0.00342 0.01139 0.01910 0.02644 0.03732 0.04770 0.05272 0.06234 0.08243 0.09827 0.10767 0.11211 0.12540 0.13872 0.15430 0.15716 0.16293 0.18274 0.19797 0.20545 0.23427 0.26716 0.27437 0.28887 0.37433 0.52893 0.55313 0.57051 0.58492 0.59875 0.64551 0.65946 0.67074 0.74090 0.77537 0.80073 0.80358 0.82850 0.86208 0.86718 0.87584 0.92430 0.94927 0.96671 0.98014 1.01467 1.02008 1.05669 1.08387 1.15785 1.19268 1.22961 1.26091 1.34119 1.39981 1.41774 1.45332 1.50224 1.53951 1.58523 1.62107 1.69849 1.72698 1.80440 1.86376 1.87844 1.98726 2.00050 2.04004 2.04558 2.06814 2.08886 2.11902 2.15960 2.17693 2.20676 2.26074 2.30602 2.36031 2.40804 2.41169 2.48355 2.49293 2.55895 2.60111 2.61734 2.66892 2.69637 2.75067 2.76803 2.81725 2.82608 2.84183 2.89519 3.18053 3.20273 3.25769 3.31876 3.34047 3.38356 3.43281 3.46160 3.90831 4.19016 4.26490 4.38411 4.56086 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 C N O H H C H H H C H H H -0.059600 -0.072615 -0.354100 0.465371 0.464475 -0.232205 0.230221 0.223441 0.248780 -0.508985 0.217596 0.186055 0.191566 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 6 10 C N O C C 0.189180 -0.072615 0.575746 0.221457 0.086232 1.00000 2.02400701e+00 -2.54129069e-01 2.57423547e-01 6.82732115e+01 2.57079349e+00 3.80684028e+01 1.19689474e+00 -1.47208340e+00 3.84275937e+01 -16.5456 -4.0969 -0.0005 0.0008 0.0010 19.8326 99.2711 175.2665 209.8226 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 99.1562 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