Gaussian 16 GINC-KIMIK2160 DGARAY trimethylphosphine AM64L-G16RevA.03 5-Oct-2022 Gaussian 16 25-Dec-2016 AM64L-G16RevA.03 13 13 21 21 184 (5D, 7F) def2TZVP 33 33 C1[X(C3H9P)] C1[X(C3H9P)] RwB97XD def2TZVP FOpt #p opt=(maxstep=5) freq def2tzvp WB97XD scrf(smd,solvent=toluene) 67.005861 0 1 AuxInfo=1/0/N:2,3,4,1/E:(1,2,3)/rA:13nPCCCHHHHHHHHH/rB:s1;s1;s1;s4;s4;s4;s2;s2;s2;s3;s3;s3;/rC:1.6327,-.1723,0;2.3851,-1.0047,-1.4282;2.3845,-.9998,1.4313;2.4417,1.4573,-.0027;2.1312,2.015,-.8876;3.5295,1.3643,-.0027;2.1314,2.0178,.8806;2.0454,-.5257,-2.3472;2.0628,-2.0457,-1.4469;3.475,-.9587,-1.3799;2.0621,-2.0406,1.4536;2.0445,-.5174,2.3486;3.4745,-.954,1.3833; g16 /mnt/data/applications/G16/g16/l1.exe "/scratch/Gau-18159.inp" -scrdir="/scratch/" nprocshared=12 mem=22GB chk=PMe3.chk #p opt=(maxstep=5) freq def2tzvp WB97XD scrf(smd,solvent=toluene) 1/8=5,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=44,7=101,11=2,25=1,30=1,70=32201,71=1,72=13,74=-58/1,2,3 4//1 5/5=2,38=5,53=13/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/8=5,18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=44,7=101,11=2,25=1,30=1,70=32205,71=1,72=13,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=13/2 7//1,2,3,16 1/8=5,18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 trimethylphosphine 1 2 3 4 5 6 7 8 9 10 11 12 13 31 12 12 12 1 1 1 1 1 1 1 1 1 30.9737634 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 0 0 0 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 (Enter /mnt/data/applications/G16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 1 1 2 2 2 3 3 3 4 4 4 2 3 4 8 9 10 11 12 13 5 6 7 1.8162 1.8162 1.8194 1.0907 1.0899 1.092 1.0899 1.0907 1.092 1.0912 1.0917 1.0912 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 1 1 1 8 8 9 1 1 1 11 11 12 1 1 1 5 5 6 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 3 4 4 8 9 10 9 10 10 11 12 13 12 13 13 5 6 7 6 7 7 103.8519 103.0112 103.0118 109.4078 109.1946 111.0659 108.2361 109.2417 109.6445 109.1947 109.4075 111.0656 108.2372 109.6428 109.243 109.4192 111.5212 109.4181 109.092 108.2379 109.0897 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 4 2 2 2 4 4 4 2 2 2 3 3 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 8 9 10 8 9 10 11 12 13 11 12 13 5 6 7 5 6 7 -176.0468 65.6611 -55.374 -68.8901 172.8178 51.7827 -65.668 176.0387 55.3647 -172.8242 68.8825 -51.7916 66.91 -53.8754 -174.6572 174.704 53.9186 -66.8632 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 204 A 184 A 294 204 178.6206169774 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= 5 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. One-electron integral symmetry used in STVInt Berny optimization. local minimum Step number 7 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00323 0.00928 0.00972 0.06440 0.07117 0.07243 0.07445 0.07606 0.07731 0.08132 0.12285 0.12899 0.14932 0.15915 0.15994 0.16000 0.16000 0.16040 0.16110 0.16762 0.17730 0.23765 0.24736 0.27285 0.34562 0.34607 0.34614 0.34678 0.34729 0.34757 0.34844 0.35022 0.35535 -6.22785730e-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 A20 A21 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 3.47281 3.47289 3.47275 2.06354 2.06352 2.06627 2.06354 2.06354 2.06627 2.06353 2.06625 2.06353 1.74155 1.74170 1.74161 1.91253 1.91222 1.96050 1.87917 1.89885 1.89875 1.91249 1.91260 1.96037 1.87916 1.89868 1.89871 1.91228 1.96061 1.91239 1.89875 1.87924 1.89874 -3.00104 1.22403 -0.88833 -1.22398 3.00109 0.88873 -1.22342 3.00146 0.88896 -3.00055 1.22433 -0.88817 1.22445 -0.88804 -3.00059 3.00145 0.88896 -1.22358 -0.00002 -0.00005 0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00002 0.00002 0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00003 0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00001 -0.00000 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00005 -0.00002 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00009 0.00001 0.00001 -0.00006 0.00001 0.00005 0.00001 -0.00003 0.00001 0.00005 -0.00006 0.00005 -0.00001 0.00001 -0.00003 -0.00006 0.00009 0.00000 -0.00003 0.00002 -0.00001 0.00048 0.00049 0.00044 0.00051 0.00052 0.00047 -0.00043 -0.00040 -0.00035 -0.00046 -0.00043 -0.00038 -0.00007 -0.00005 -0.00009 0.00003 0.00005 0.00001 -0.00004 -0.00016 0.00006 -0.00002 0.00002 0.00003 0.00002 -0.00002 -0.00000 0.00003 0.00001 -0.00001 -0.00012 -0.00016 -0.00011 -0.00003 0.00013 0.00002 0.00007 -0.00015 -0.00004 -0.00012 0.00000 0.00013 0.00003 -0.00004 0.00000 0.00007 0.00005 -0.00001 -0.00005 -0.00007 0.00001 0.00036 0.00021 0.00016 0.00018 0.00004 -0.00002 0.00008 0.00012 0.00003 0.00030 0.00034 0.00025 -0.00021 -0.00023 -0.00027 -0.00040 -0.00042 -0.00045 -0.00009 -0.00019 0.00004 -0.00001 0.00001 0.00004 0.00002 -0.00001 -0.00001 0.00004 0.00002 -0.00001 -0.00003 -0.00016 -0.00010 -0.00009 0.00015 0.00007 0.00008 -0.00018 -0.00004 -0.00008 -0.00006 0.00018 0.00001 -0.00003 -0.00003 0.00000 0.00014 -0.00001 -0.00008 -0.00006 -0.00001 0.00084 0.00070 0.00060 0.00069 0.00056 0.00045 -0.00035 -0.00028 -0.00032 -0.00016 -0.00009 -0.00013 -0.00028 -0.00027 -0.00035 -0.00037 -0.00037 -0.00045 3.47272 3.47270 3.47280 2.06353 2.06353 2.06631 2.06356 2.06352 2.06626 2.06357 2.06627 2.06351 1.74151 1.74155 1.74151 1.91244 1.91236 1.96057 1.87925 1.89867 1.89871 1.91241 1.91253 1.96055 1.87917 1.89864 1.89868 1.91229 1.96074 1.91238 1.89867 1.87918 1.89874 -3.00020 1.22473 -0.88773 -1.22329 3.00165 0.88918 -1.22377 3.00118 0.88864 -3.00071 1.22424 -0.88830 1.22416 -0.88832 -3.00094 3.00108 0.88860 -1.22403 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000052 0.000013 0.001049 0.000339 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.113918e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 1 1 2 2 2 3 3 3 4 4 4 2 3 4 8 9 10 11 12 13 5 6 7 1.8377 1.8378 1.8377 1.092 1.092 1.0934 1.092 1.092 1.0934 1.092 1.0934 1.092 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 2 2 3 1 1 1 8 8 9 1 1 1 11 11 12 1 1 1 5 5 6 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 3 4 4 8 9 10 9 10 10 11 12 13 12 13 13 5 6 7 6 7 7 99.7832 99.7923 99.7871 109.5798 109.5621 112.3282 107.6684 108.796 108.7901 109.5776 109.5838 112.3211 107.6681 108.7861 108.7881 109.5659 112.3344 109.5716 108.7905 107.6723 108.7899 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 4 2 2 2 4 4 4 2 2 2 3 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 8 9 10 8 9 10 11 12 13 11 12 13 5 6 7 5 6 -171.9469 70.1318 -50.8976 -70.1288 171.95 50.9205 -70.0966 171.9711 50.9338 -171.919 70.1487 -50.8886 70.1556 -50.8812 -171.9211 171.9705 50.9338 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0050965111 PCM SMD-Coulomb. Total charges None On-the-fly selection Toluene 2.374100 2.238315 0 0 0 0 0 0 0 0 0 0 0 0 0 67.005861 AuxInfo=1/0/N:2,3,4,1/E:(1,2,3)/rA:13nPCCCHHHHHHHHH/rB:s1;s1;s1;s4;s4;s4;s2;s2;s2;s3;s3;s3;/rC:1.6327,-.1723,0;2.3851,-1.0047,-1.4282;2.3844,-.9998,1.4313;2.4417,1.4573,-.0027;2.1312,2.015,-.8876;3.5295,1.3644,-.0027;2.1314,2.0178,.8806;2.0454,-.5257,-2.3473;2.0628,-2.0457,-1.4469;3.475,-.9587,-1.3799;2.0621,-2.0406,1.4536;2.0445,-.5174,2.3486;3.4744,-.954,1.3833; 0.000000 1.816202 0.000000 1.816199 2.859478 0.000000 1.819381 2.845459 2.845468 0.000000 2.412642 3.078261 3.811899 1.091152 0.000000 2.441182 2.992375 2.992753 1.091741 1.778144 0.000000 2.412629 3.811851 3.077814 1.091155 1.768183 1.778121 0.000000 2.409283 1.090684 3.823248 3.096137 2.931403 3.357342 4.110402 0.000000 2.405826 1.089872 3.079218 3.807903 4.099641 3.983153 4.683348 1.766744 0.000000 2.432461 1.092017 3.015647 2.966719 3.300223 2.701172 3.971723 1.779640 1.783408 0.000000 2.405827 3.079284 1.089877 3.807922 4.683427 3.983480 4.099256 4.091679 2.900515 3.346041 0.000000 2.409276 3.823242 1.090683 3.096070 4.110196 3.357788 2.930842 4.695825 4.091651 4.017819 1.766760 0.000000 2.432454 3.015562 1.092017 2.966800 3.972001 2.701651 3.299718 4.017788 3.345829 2.763221 1.783394 1.779654 0.000000 C3H9P C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 67.005861 AuxInfo=1/0/N:2,3,4,1/E:(1,2,3)/rA:13nPCCCHHHHHHHHH/rB:s1;s1;s1;s4;s4;s4;s2;s2;s2;s3;s3;s3;/rC:0,-.0071,-.5272;1.4296,-.8175,.2461;-1.4298,-.8171,.2461;.0002,1.6429,.2395;.8842,2.1939,-.0856;.0006,1.5781,1.3293;-.884,2.1938,-.0849;2.3479,-.3459,-.1061;1.45,-1.8664,-.0492;1.3816,-.7434,1.3345;-1.4505,-1.866,-.0493;-2.348,-.3452,-.106;-1.3817,-.7431,1.3345; 5.9485207 5.8911454 3.6400054 -77.19000 -10.26973 -10.26973 -10.26952 -6.63692 -4.78399 -4.78395 -4.77880 -0.85932 -0.78504 -0.78405 -0.61194 -0.52102 -0.50951 -0.50870 -0.48092 -0.47920 -0.46561 -0.40745 -0.40581 -0.28360 0.11359 0.12815 0.12949 0.16306 0.17758 0.17848 0.18083 0.19387 0.19613 0.21908 0.22373 0.23768 0.27895 0.27958 0.29420 0.29508 0.30106 0.33500 0.35164 0.38393 0.38534 0.44956 0.45123 0.45297 0.45915 0.46652 0.46827 0.48832 0.52429 0.52542 0.54787 0.54926 0.55053 0.55890 0.59303 0.59353 0.64295 0.71444 0.71579 0.78348 0.78686 0.79179 0.84199 0.86797 0.86885 0.94507 0.97860 0.97926 1.03970 1.04464 1.04531 1.10495 1.11258 1.11570 1.13378 1.14737 1.15076 1.42326 1.42468 1.43832 1.49104 1.49136 1.51321 1.54369 1.59713 1.59732 1.60075 1.60740 1.61017 1.63061 1.64252 1.64281 1.65581 1.67796 1.68023 1.70870 1.71137 1.71555 1.71684 1.72578 1.74444 1.90743 1.91064 2.02473 2.05290 2.12503 2.12744 2.13213 2.13276 2.13354 2.16572 2.17079 2.18147 2.23902 2.31279 2.31666 2.36143 2.37635 2.38221 2.44101 2.46137 2.46329 2.46515 2.53553 2.54204 2.60616 2.63176 2.63375 2.66922 2.68039 2.68141 2.70091 2.72359 2.73048 2.88160 2.90806 2.90873 2.96638 3.00730 3.00981 3.17492 3.17508 3.18235 3.19413 3.24740 3.25318 3.31572 3.36737 3.36879 3.40304 3.43747 3.43969 3.44171 3.52731 3.53596 3.53635 3.60230 3.60531 3.60722 3.63066 3.64523 3.65129 3.69477 3.69942 3.78250 3.78765 3.86590 4.28197 4.33388 4.33535 4.35192 4.39304 4.39843 4.46872 4.52017 4.52370 7.59530 7.87345 7.88241 15.55858 22.36881 22.37006 22.37302 1-A. -0.0000 -0.0062 1.7278 1.7278 -32.8222 -32.8791 -38.5744 -0.0001 -0.0001 -0.0030 1.9363 1.8795 -3.8158 -0.0001 -0.0001 -0.0030 0.0001 -2.5851 10.7536 -0.0010 2.3615 -2.2659 0.0009 0.1770 -2.0842 -0.0005 -255.6607 -253.3488 -111.5802 -0.0026 -0.0008 0.0011 -0.4641 0.0007 0.0792 -85.0699 -63.0693 -62.9939 0.3271 -0.0016 0.0012 0 0 0 0 0 0 0 0 0 0 0 0 0 67.005861 AuxInfo=1/0/N:2,3,4,1/E:(1,2,3)/rA:13nPCCCHHHHHHHHH/rB:s1;s1;s1;s4;s4;s4;s2;s2;s2;s3;s3;s3;/rC:1.5366,-.1661,-.0001;2.3847,-.9949,-1.404;2.3842,-.99,1.4071;2.4263,1.4418,-.0027;2.1391,2.0173,-.8851;3.5125,1.3157,-.0027;2.1394,2.02,.8781;2.0964,-.5141,-2.3411;2.0696,-2.0391,-1.4566;3.4736,-.96,-1.3106;2.0696,-2.0342,1.4631;2.0951,-.5062,2.3424;3.4731,-.9547,1.3142; 0.000000 1.837732 0.000000 1.837774 2.811126 0.000000 1.837702 2.811258 2.811184 0.000000 2.431794 3.066458 3.789192 1.091974 0.000000 2.469791 2.928213 2.928550 1.093413 1.776835 0.000000 2.431871 3.789225 3.065950 1.091973 1.763171 1.776826 0.000000 2.432013 1.091979 3.789222 3.066392 2.920595 3.289634 4.097183 0.000000 2.431765 1.091968 3.066004 3.789181 4.097059 3.930690 4.683191 1.763128 0.000000 2.469745 1.093424 2.928076 2.928462 3.290299 2.625015 3.930753 1.776908 1.776834 0.000000 2.432021 3.065881 1.091979 3.789206 4.683299 3.930844 4.096812 4.096712 2.919684 3.289126 0.000000 2.432102 3.789269 1.091976 3.066558 4.097173 3.290482 2.920302 4.683521 4.096706 3.930722 1.763131 0.000000 2.469688 2.928283 1.093423 2.927983 3.930566 2.624938 3.289094 3.930722 3.289833 2.624806 1.776797 1.776817 0.000000 C3H9P C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 67.005861 AuxInfo=1/0/N:2,3,4,1/E:(1,2,3)/rA:13nPCCCHHHHHHHHH/rB:s1;s1;s1;s4;s4;s4;s2;s2;s2;s3;s3;s3;/rC:.0001,-.0001,-.5894;-1.129,-1.166,.2726;-.4454,1.5607,.2725;1.5743,-.3947,.2726;1.9149,-1.3887,-.0247;1.47,-.3689,1.3607;2.3433,.3216,-.0241;-.8936,-2.1902,-.0242;-2.1601,-.9635,-.0246;-1.0544,-1.0885,1.3607;-1.4502,1.8686,-.0241;.2451,2.3528,-.0246;-.4155,1.4573,1.3606; 5.8375058 5.8370333 3.7267067 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= 203 203 203 203 203 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. One-electron integral symmetry used in STVInt 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= 204 204 204 204 204 MxSgAt= 13 MxSgA2= 13. 1 -7.30545152e-06 -2.44537749e-03 6.79757126e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 15 6 6 6 1 1 1 1 1 1 1 1 1 -0.029869169 0.002950211 -0.000011765 0.008051457 0.000767189 0.001677633 0.008056777 0.000756404 -0.001679703 0.006501576 -0.001189559 0.000006382 -0.000006849 0.000218128 0.000086359 0.002314472 0.002475177 -0.000004465 -0.000010321 0.000218925 -0.000089379 0.000019509 0.000128478 -0.000176190 0.000394888 -0.000959067 -0.000523556 0.002067527 -0.002276338 -0.002906604 0.000393773 -0.000953219 0.000527350 0.000020028 0.000127580 0.000176032 0.002066332 -0.002263908 0.002917906 0.029869169 0.005385847 (Enter /mnt/data/applications/G16/g16/l716.exe) Closed 1 1 1 -461.120245340629 -461.120246112869 -0.000000772239 -461.120246158025 -0.000000045157 -461.120246159731 -0.000000001706 -461.120246160068 -0.000000000337 -461.120246160089 -0.000000000021 -461.120246160090 -0.000000000001 -461.120246160 7 4.597418608795e+02 -1.444940048749e+03 3.461547743346e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2952790016 LenX= 2952702271 LenY= 2952660214 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) PT12321.500S Wed Oct 5 09:55:52 2022 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 P C C C H H H H H H H H H 0.071613 -0.431583 -0.431569 -0.436728 0.144392 0.120615 0.144383 0.145234 0.144141 0.120064 0.144143 0.145234 0.120061 -0.00000 -77.19649 -10.26964 -10.26963 -10.26961 -6.64209 -4.78916 -4.78916 -4.78413 -0.85609 -0.78072 -0.78069 -0.61450 -0.51967 -0.50596 -0.50595 -0.47689 -0.47687 -0.46187 -0.40078 -0.40077 -0.29793 0.11481 0.12075 0.12075 0.16177 0.17747 0.18022 0.18024 0.19180 0.19180 0.22370 0.22370 0.23747 0.28086 0.28087 0.29672 0.29673 0.30207 0.34070 0.36146 0.38793 0.38795 0.44502 0.44504 0.45432 0.46221 0.46224 0.47006 0.47503 0.52542 0.52544 0.54728 0.54729 0.54932 0.55962 0.58771 0.58772 0.64983 0.71464 0.71468 0.79009 0.79299 0.79303 0.83615 0.85952 0.85953 0.92017 0.97476 0.97481 1.03903 1.03908 1.04374 1.10412 1.10414 1.10596 1.15353 1.15578 1.15579 1.41478 1.41484 1.44799 1.48466 1.48469 1.50954 1.52338 1.58997 1.59695 1.59697 1.61341 1.61343 1.63314 1.63970 1.63971 1.64603 1.67854 1.67857 1.69884 1.69885 1.72008 1.72097 1.72103 1.74807 1.92686 1.92689 1.98837 2.05582 2.09594 2.09594 2.13491 2.13497 2.14144 2.17509 2.17515 2.20122 2.23657 2.29502 2.29510 2.36763 2.36767 2.38611 2.45107 2.45682 2.45686 2.48692 2.55462 2.55465 2.60837 2.60839 2.64053 2.67057 2.67062 2.67063 2.70404 2.70407 2.71165 2.83936 2.89769 2.89774 2.96058 3.02568 3.02579 3.13430 3.17512 3.17537 3.17539 3.25750 3.25753 3.31146 3.36367 3.36473 3.36479 3.43275 3.43280 3.43491 3.51874 3.54478 3.54482 3.59116 3.59121 3.59384 3.64297 3.65843 3.65851 3.67883 3.67888 3.78717 3.78726 3.88329 4.27250 4.34627 4.34679 4.34683 4.39774 4.39778 4.45489 4.50551 4.50560 7.63410 7.84732 7.84740 15.40464 22.36239 22.36578 22.36583 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 P C C C H H H H H H H H H 0.103201 -0.442962 -0.443077 -0.443053 0.142758 0.123117 0.142787 0.142761 0.142773 0.123069 0.142749 0.142786 0.123091 -0.00000 -4.57673155e-04 -2.45896958e-04 6.26648981e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0012 -0.0006 1.5928 1.5928 -33.1720 -33.1719 -38.2748 -0.0002 0.0009 0.0003 1.7009 1.7010 -3.4019 -0.0002 0.0009 0.0003 -1.7446 -1.5811 10.4322 1.7406 1.5803 -1.8768 -0.0008 -0.0007 -1.8766 -0.0006 -251.6270 -251.5916 -118.1311 -0.0019 -0.1270 0.0028 -0.1181 0.0033 -0.0014 -83.8712 -63.5745 -63.5720 0.1213 0.1299 -0.0002 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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) 0 1-A -461.1202462 3.336E-9 1.908E-5 -2.5281093,1.2635202,1.2645891,0.0657801,-0.000405,-0.0001094 C01 [X(C3H9P1)] 0.6265499 -0.0111529 -0.0002217 -0.000038182 -0.000036422 0.000039795 -0.000032146 0.000007440 0.000031866 0.000005877 0.000050302 -0.000044649 0.000015826 -0.000025903 0.000004593 0.000004718 0.000011646 -0.000007429 0.000007583 0.000009893 -0.000001805 -0.000005268 0.000002434 -0.000010909 0.000016368 0.000007120 0.000010952 0.000009647 -0.000011195 -0.000002027 0.000016202 -0.000002357 -0.000015345 -0.000002887 -0.000006572 -0.000011323 -0.000001421 0.000002058 -0.000008042 0.000003684 -0.000008444 0.000014322 67.005861 AuxInfo=1/0/N:2,3,4,1/E:(1,2,3)/rA:13nPCCCHHHHHHHHH/rB:s1;s1;s1;s4;s4;s4;s2;s2;s2;s3;s3;s3;/rC:1.5366,-.1661,-.0001;2.3847,-.9949,-1.404;2.3842,-.99,1.4071;2.4263,1.4418,-.0027;2.1391,2.0173,-.8851;3.5125,1.3157,-.0027;2.1394,2.02,.8781;2.0964,-.5141,-2.3411;2.0696,-2.0391,-1.4566;3.4736,-.96,-1.3106;2.0696,-2.0342,1.4631;2.0951,-.5062,2.3424;3.4731,-.9547,1.3142; Gaussian 16 GINC-KIMIK2160 DGARAY trimethylphosphine AM64L-G16RevA.03 33 C1[X(C3H9P)] RwB97XD def2TZVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/def2TZVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 67.005861 AuxInfo=1/0/N:2,3,4,1/E:(1,2,3)/rA:13nPCCCHHHHHHHHH/rB:s1;s1;s1;s4;s4;s4;s2;s2;s2;s3;s3;s3;/rC:1.5366,-.1661,-.0001;2.3847,-.9949,-1.404;2.3842,-.99,1.4071;2.4263,1.4418,-.0027;2.1391,2.0173,-.8851;3.5125,1.3157,-.0027;2.1394,2.02,.8781;2.0964,-.5141,-2.3411;2.0696,-2.0391,-1.4566;3.4736,-.96,-1.3106;2.0696,-2.0342,1.4631;2.0951,-.5062,2.3424;3.4731,-.9547,1.3142; trimethylphosphine Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 31 12 12 12 1 1 1 1 1 1 1 1 1 30.9737634 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 0 0 0 1 1 1 1 1 1 1 1 1 12.9400000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /mnt/data/applications/G16/g16/l101.exe) Structure from the checkpoint file: "PMe3.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 1 1 2 2 2 3 3 3 4 4 4 2 3 4 8 9 10 11 12 13 5 6 7 1.8377 1.8378 1.8377 1.092 1.092 1.0934 1.092 1.092 1.0934 1.092 1.0934 1.092 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 2 2 3 1 1 1 8 8 9 1 1 1 11 11 12 1 1 1 5 5 6 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 3 4 4 8 9 10 9 10 10 11 12 13 12 13 13 5 6 7 6 7 7 99.7832 99.7923 99.7871 109.5798 109.5621 112.3282 107.6684 108.796 108.7901 109.5776 109.5838 112.3211 107.6681 108.7861 108.7881 109.5659 112.3344 109.5716 108.7905 107.6723 108.7899 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 3 3 3 4 4 4 2 2 2 4 4 4 2 2 2 3 3 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 8 9 10 8 9 10 11 12 13 11 12 13 5 6 7 5 6 7 -171.9469 70.1318 -50.8976 -70.1288 171.95 50.9205 -70.0966 171.9711 50.9338 -171.919 70.1487 -50.8886 70.1556 -50.8812 -171.9211 171.9705 50.9338 -70.1062 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. 0.00224 0.00346 0.00350 0.04939 0.04963 0.05091 0.05097 0.05266 0.05273 0.06433 0.08891 0.08936 0.10734 0.10758 0.11064 0.11096 0.11796 0.11816 0.13714 0.16052 0.16066 0.21526 0.21551 0.22419 0.33623 0.33636 0.33720 0.34125 0.34222 0.34240 0.34585 0.34594 0.34619 Angle between quadratic step and forces= 69.81 degrees. 1 2 0.00051991 0.00000018 0.00000016 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 A20 A21 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 3.47281 3.47289 3.47275 2.06354 2.06352 2.06627 2.06354 2.06354 2.06627 2.06353 2.06625 2.06353 1.74155 1.74170 1.74161 1.91253 1.91222 1.96050 1.87917 1.89885 1.89875 1.91249 1.91260 1.96037 1.87916 1.89868 1.89871 1.91228 1.96061 1.91239 1.89875 1.87924 1.89874 -3.00104 1.22403 -0.88833 -1.22398 3.00109 0.88873 -1.22342 3.00146 0.88896 -3.00055 1.22433 -0.88817 1.22445 -0.88804 -3.00059 3.00145 0.88896 -1.22358 -0.00002 -0.00005 0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00002 0.00002 0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00003 0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00001 -0.00000 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 -0.00025 0.00007 -0.00002 0.00001 0.00005 0.00004 -0.00002 0.00000 0.00004 0.00002 -0.00001 -0.00010 -0.00025 -0.00006 -0.00009 0.00027 0.00007 0.00009 -0.00025 -0.00008 -0.00019 0.00003 0.00025 0.00000 -0.00009 -0.00000 0.00010 0.00007 0.00002 -0.00008 -0.00012 0.00000 0.00080 0.00059 0.00047 0.00066 0.00046 0.00033 0.00047 0.00056 0.00039 0.00075 0.00085 0.00067 -0.00076 -0.00076 -0.00083 -0.00092 -0.00093 -0.00099 -0.00006 -0.00025 0.00007 -0.00002 0.00001 0.00005 0.00004 -0.00002 0.00000 0.00004 0.00002 -0.00001 -0.00010 -0.00025 -0.00006 -0.00009 0.00027 0.00007 0.00009 -0.00025 -0.00008 -0.00019 0.00003 0.00025 0.00000 -0.00009 -0.00000 0.00010 0.00007 0.00002 -0.00008 -0.00012 0.00000 0.00080 0.00059 0.00047 0.00066 0.00046 0.00033 0.00047 0.00056 0.00039 0.00075 0.00085 0.00067 -0.00076 -0.00076 -0.00083 -0.00092 -0.00093 -0.00099 3.47275 3.47264 3.47282 2.06353 2.06353 2.06633 2.06358 2.06352 2.06627 2.06357 2.06627 2.06352 1.74145 1.74146 1.74156 1.91244 1.91249 1.96057 1.87925 1.89860 1.89866 1.91230 1.91262 1.96062 1.87916 1.89859 1.89871 1.91238 1.96068 1.91241 1.89867 1.87912 1.89874 -3.00024 1.22462 -0.88787 -1.22331 3.00155 0.88906 -1.22295 3.00203 0.88935 -2.99980 1.22518 -0.88750 1.22369 -0.88881 -3.00142 3.00053 0.88803 -1.22457 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000052 0.000013 0.001095 0.000520 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.036734e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 1 1 2 2 2 3 3 3 4 4 4 2 3 4 8 9 10 11 12 13 5 6 7 1.8377 1.8378 1.8377 1.092 1.092 1.0934 1.092 1.092 1.0934 1.092 1.0934 1.092 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 2 2 3 1 1 1 8 8 9 1 1 1 11 11 12 1 1 1 5 5 6 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 3 4 4 8 9 10 9 10 10 11 12 13 12 13 13 5 6 7 6 7 7 99.7832 99.7923 99.7871 109.5798 109.5621 112.3282 107.6684 108.796 108.7901 109.5776 109.5838 112.3211 107.6681 108.7861 108.7881 109.5659 112.3344 109.5716 108.7905 107.6723 108.7899 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 4 2 2 2 4 4 4 2 2 2 3 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 8 9 10 8 9 10 11 12 13 11 12 13 5 6 7 5 6 -171.9469 70.1318 -50.8976 -70.1288 171.95 50.9205 -70.0966 171.9711 50.9338 -171.919 70.1487 -50.8886 70.1556 -50.8812 -171.9211 171.9705 50.9338 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 def2TZVP (5D, 7F) 0.10000e-02 0.10000e-05 F 204 A 184 A 184 294 204 21 21 177.9280837443 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= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0052506571 PCM SMD-Coulomb. Total charges None Matrix inversion Toluene 2.374100 2.238315 0.000000 1.837732 0.000000 1.837774 2.811126 0.000000 1.837702 2.811258 2.811184 0.000000 2.431794 3.066458 3.789192 1.091974 0.000000 2.469791 2.928213 2.928550 1.093413 1.776835 0.000000 2.431871 3.789225 3.065950 1.091973 1.763171 1.776826 0.000000 2.432013 1.091979 3.789222 3.066392 2.920595 3.289634 4.097183 0.000000 2.431765 1.091968 3.066004 3.789181 4.097059 3.930690 4.683191 1.763128 0.000000 2.469745 1.093424 2.928076 2.928462 3.290299 2.625015 3.930753 1.776908 1.776834 0.000000 2.432021 3.065881 1.091979 3.789206 4.683299 3.930844 4.096812 4.096712 2.919684 3.289126 0.000000 2.432102 3.789269 1.091976 3.066558 4.097173 3.290482 2.920302 4.683521 4.096706 3.930722 1.763131 0.000000 2.469688 2.928283 1.093423 2.927983 3.930566 2.624938 3.289094 3.930722 3.289833 2.624806 1.776797 1.776817 0.000000 C3H9P C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 67.005861 AuxInfo=1/0/N:2,3,4,1/E:(1,2,3)/rA:13nPCCCHHHHHHHHH/rB:s1;s1;s1;s4;s4;s4;s2;s2;s2;s3;s3;s3;/rC:.0001,-.0001,-.5894;-1.129,-1.166,.2726;-.4454,1.5607,.2725;1.5743,-.3947,.2726;1.9149,-1.3887,-.0247;1.47,-.3689,1.3607;2.3433,.3216,-.0241;-.8936,-2.1902,-.0242;-2.1601,-.9635,-.0246;-1.0544,-1.0885,1.3607;-1.4502,1.8686,-.0241;.2451,2.3528,-.0246;-.4155,1.4573,1.3606; 5.8375058 5.8370333 3.7267067 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. One-electron integral symmetry used in STVInt 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= 204 204 204 204 204 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 1 1 -461.120246160077 -461.120246160 1 4.597418610987e+02 -1.444940046279e+03 3.461547716448e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2952790016 LenX= 2952702271 LenY= 2952660214 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= 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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.3741, EpsInf= 2.2383) 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. 3833 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=302068984. 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 2952790016 using IRadAn= 1. 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= 8.15D-15 2.38D-09 XBig12= 2.74D+01 2.39D+00. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 8.15D-15 2.38D-09 XBig12= 1.83D+00 5.82D-01. 39 vectors produced by pass 2 Test12= 8.15D-15 2.38D-09 XBig12= 5.29D-02 6.64D-02. 39 vectors produced by pass 3 Test12= 8.15D-15 2.38D-09 XBig12= 9.42D-04 7.65D-03. 39 vectors produced by pass 4 Test12= 8.15D-15 2.38D-09 XBig12= 2.41D-05 1.38D-03. 39 vectors produced by pass 5 Test12= 8.15D-15 2.38D-09 XBig12= 2.71D-07 1.01D-04. 28 vectors produced by pass 6 Test12= 8.15D-15 2.38D-09 XBig12= 1.14D-09 7.41D-06. 6 vectors produced by pass 7 Test12= 8.15D-15 2.38D-09 XBig12= 4.31D-12 3.82D-07. 3 vectors produced by pass 8 Test12= 8.15D-15 2.38D-09 XBig12= 1.60D-14 2.25D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 271 with 42 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 74.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 77.251 0.003 77.234 0.003 -0.012 67.578 68.292 -0.000 68.294 0.000 -0.000 63.420 (Enter /mnt/data/applications/G16/g16/l716.exe) PT3566.300S Wed Oct 5 10:00:51 2022 -77.19649 -10.26964 -10.26963 -10.26961 -6.64209 -4.78916 -4.78916 -4.78413 -0.85609 -0.78072 -0.78069 -0.61450 -0.51967 -0.50596 -0.50595 -0.47689 -0.47687 -0.46187 -0.40078 -0.40077 -0.29793 0.11481 0.12075 0.12075 0.16177 0.17747 0.18022 0.18024 0.19180 0.19180 0.22370 0.22370 0.23747 0.28086 0.28087 0.29672 0.29673 0.30207 0.34070 0.36146 0.38793 0.38795 0.44502 0.44504 0.45432 0.46221 0.46224 0.47006 0.47503 0.52542 0.52544 0.54728 0.54729 0.54932 0.55962 0.58771 0.58772 0.64983 0.71464 0.71468 0.79009 0.79299 0.79303 0.83615 0.85952 0.85953 0.92017 0.97476 0.97481 1.03903 1.03908 1.04374 1.10412 1.10414 1.10596 1.15353 1.15578 1.15579 1.41478 1.41484 1.44799 1.48466 1.48469 1.50954 1.52338 1.58997 1.59695 1.59697 1.61341 1.61343 1.63314 1.63970 1.63971 1.64603 1.67854 1.67857 1.69884 1.69885 1.72008 1.72097 1.72103 1.74807 1.92686 1.92689 1.98837 2.05582 2.09594 2.09594 2.13491 2.13497 2.14144 2.17509 2.17515 2.20122 2.23657 2.29502 2.29510 2.36763 2.36767 2.38611 2.45107 2.45682 2.45686 2.48692 2.55462 2.55465 2.60837 2.60839 2.64053 2.67057 2.67062 2.67063 2.70404 2.70407 2.71165 2.83936 2.89769 2.89774 2.96058 3.02568 3.02579 3.13430 3.17512 3.17537 3.17539 3.25750 3.25753 3.31146 3.36367 3.36473 3.36479 3.43275 3.43280 3.43491 3.51874 3.54478 3.54482 3.59116 3.59121 3.59384 3.64297 3.65843 3.65851 3.67883 3.67888 3.78717 3.78726 3.88329 4.27250 4.34627 4.34679 4.34683 4.39774 4.39778 4.45489 4.50551 4.50560 7.63410 7.84732 7.84740 15.40464 22.36239 22.36578 22.36583 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 P C C C H H H H H H H H H 0.103201 -0.442962 -0.443077 -0.443053 0.142758 0.123117 0.142787 0.142761 0.142773 0.123069 0.142749 0.142786 0.123091 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 P C C C 0.103201 -0.034359 -0.034452 -0.034390 -0.00000 -4.57625960e-04 -2.45867065e-04 6.26648911e-01 7.72514643e+01 2.80418797e-03 7.72344067e+01 3.49906728e-03 -1.24670046e-02 6.75781958e+01 -12.3896 -8.6635 -0.0026 0.0020 0.0029 15.3926 178.8403 224.8245 225.5863 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 178.8346 224.8205 225.5857 259.4498 259.9682 300.2733 675.7486 733.2325 733.4653 798.8204 847.4375 848.1823 966.3877 966.7958 974.1431 1325.6882 1326.6206 1347.1095 1459.0936 1462.2841 1462.6634 1472.8840 1472.9564 1481.3020 3037.9632 3039.8348 3040.8317 3123.3851 3123.9619 3125.0751 3136.1752 3136.6152 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