Gaussian 16 GINC-NODO01 FUNES coments ES64L-G16RevC.02 27-Feb-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 11 11 (5D, 7F) def2SVP RwB97XD def2SVP FOpt #p scrf(smd,solvent=acetonitrile) opt freq wB97xD/def2SVP nosymm SCF=(XQC) 64.04220000000001 0 1 AuxInfo=1/0/N:8,1,3,5,7/CRV:2.3,3.3,4.3,5.1/rA:11nC3HC3HC3HO1CHHH/rB:s1;s1;s3;s3;s5;s5;s1;s8;s8;s8;/rC:-1.7011,-.2941,0;-1.168,-1.2218,0;-1.0258,.8809,0;-1.559,1.8086,0;.5142,.8809,0;1.0473,1.8086,0;1.1477,-.2064,0;-3.2411,-.2941,0;-3.5978,.2104,-.8736;-3.5978,-1.3029,-.0002;-3.5978,.2101,.8738; /usr/local/CompChem/Gaussian/g16/g16 Output=aldehyde.log chk=aldehyde.chk Mem=57428MB NProc=24 #p scrf(smd,solvent=acetonitrile) opt freq wB97xD/def2SVP nosymm SCF=( 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=43,7=101,11=2,25=1,30=1,70=32201,71=1,72=2,74=-58/1,2,3 4//1 5/5=2,8=3,13=1,38=5,53=2/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 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=43,7=101,11=2,25=1,30=1,70=32205,71=1,72=2,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5,53=2/2,8 7/30=1/1,2,3,16 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 coments 1 2 3 4 5 6 7 8 9 10 11 12 1 12 1 12 1 16 12 1 1 1 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 0 1 0 1 0 1 0 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 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 1 1 1 3 3 5 5 8 8 8 2 3 8 4 5 6 7 9 10 11 1.07 1.3552 1.54 1.07 1.54 1.07 1.2584 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 2 2 3 1 1 4 3 3 6 1 1 1 9 9 10 1 1 1 3 3 3 5 5 5 8 8 8 8 8 8 3 8 8 4 5 5 6 7 7 9 10 11 10 11 11 120.2269 119.8865 119.8865 120.2269 119.8865 119.8865 119.8865 120.2269 119.8865 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 2 2 8 8 2 2 2 3 3 3 1 1 4 4 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 8 8 8 8 8 8 5 5 5 5 4 5 4 5 9 10 11 9 10 11 6 7 6 7 180.0 0.0 0.0 180.0 -120.0111 -0.0111 119.9889 59.9889 179.9889 -60.0111 180.0 0.0 0.0 180.0 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 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. Berny optimization. local minimum Step number 17 out of a maximum of 49 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00207 0.00491 0.01320 0.02083 0.02706 0.05441 0.06506 0.08275 0.11968 0.14115 0.14952 0.15937 0.16064 0.16452 0.18841 0.19956 0.23188 0.28624 0.34028 0.35670 0.36582 0.37054 0.37185 0.37399 0.38200 0.55475 0.88011 -3.22808371e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 2.07391 2.53785 2.81086 2.06940 2.78753 2.10964 2.29206 2.07713 2.08352 2.08357 2.04722 2.04070 2.19526 2.11668 2.12247 2.04403 2.00466 2.18087 2.09765 1.96044 1.92204 1.92196 1.90167 1.90160 1.85282 -3.14094 0.00050 -0.00007 3.14137 -3.13939 -1.01645 1.02101 0.00292 2.12585 -2.11987 -3.13916 0.00249 0.00229 -3.13925 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 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 0.00001 0.00002 0.00001 0.00002 0.00002 0.00001 -0.00000 -0.00001 0.00001 0.00002 -0.00005 0.00003 -0.00004 0.00002 0.00001 -0.00002 -0.00000 0.00002 0.00001 -0.00003 0.00003 -0.00002 0.00003 -0.00002 -0.00006 0.00001 -0.00002 0.00005 0.00009 0.00004 0.00002 0.00005 0.00000 -0.00002 -0.00056 -0.00048 -0.00049 -0.00041 -0.00000 -0.00001 -0.00002 -0.00001 -0.00002 0.00001 -0.00000 0.00001 0.00002 0.00000 -0.00004 0.00011 -0.00008 0.00005 -0.00001 -0.00004 0.00003 0.00000 -0.00003 -0.00005 0.00009 -0.00005 0.00005 -0.00005 0.00001 -0.00023 -0.00015 0.00010 0.00018 0.00010 0.00020 0.00024 -0.00022 -0.00012 -0.00009 0.00001 -0.00007 0.00008 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00002 0.00001 0.00001 0.00001 0.00001 -0.00002 0.00006 -0.00005 0.00001 0.00001 -0.00002 0.00001 -0.00000 -0.00001 -0.00003 0.00005 -0.00002 0.00003 -0.00002 -0.00000 -0.00028 -0.00014 0.00008 0.00023 0.00019 0.00025 0.00026 -0.00017 -0.00012 -0.00011 -0.00055 -0.00055 -0.00041 -0.00041 2.07392 2.53786 2.81086 2.06940 2.78753 2.10967 2.29207 2.07714 2.08353 2.08358 2.04721 2.04076 2.19521 2.11670 2.12248 2.04400 2.00467 2.18087 2.09764 1.96041 1.92210 1.92194 1.90170 1.90158 1.85282 -3.14123 0.00036 0.00002 -3.14159 -3.13920 -1.01621 1.02127 0.00274 2.12573 -2.11998 -3.13971 0.00194 0.00188 -3.13966 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000004 0.000930 0.000224 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.871425e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 1 1 1 3 3 5 5 8 8 8 2 3 8 4 5 6 7 9 10 11 1.0975 1.343 1.4874 1.0951 1.4751 1.1164 1.2129 1.0992 1.1026 1.1026 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 1 4 3 3 6 1 1 1 9 9 10 1 1 1 3 3 3 5 5 5 8 8 8 8 8 8 3 8 8 4 5 5 6 7 7 9 10 11 10 11 11 117.2973 116.9236 125.7791 121.2771 121.6088 117.1141 114.8586 124.9547 120.1867 112.3251 110.1248 110.1203 108.9579 108.9539 106.159 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 8 8 2 2 2 3 3 3 1 1 4 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 8 8 8 8 8 8 5 5 5 4 5 4 5 9 10 11 9 10 11 6 7 6 -179.9628 0.0285 -0.0039 -180.0126 -179.8737 -58.2385 58.4994 0.1672 121.8024 -121.4597 -179.8605 0.1425 0.1311 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0033788140 PCM SMD-Coulomb. Total charges None On-the-fly selection Acetonitrile 35.688000 1.806874 0 0 0 0 0 0 0 0 0 0 0 64.04220000000001 AuxInfo=1/0/N:8,1,3,5,7/CRV:2.3,3.3,4.3,5.1/rA:11nC3HC3HC3HO1CHHH/rB:s1;s1;s3;s3;s5;s5;s1;s8;s8;s8;/rC:-1.7011,-.2941,0;-1.1679,-1.2218,0;-1.0258,.8809,0;-1.559,1.8086,0;.5142,.8809,0;1.0473,1.8086,0;1.1477,-.2064,0;-3.2411,-.2941,0;-3.5978,.2105,-.8736;-3.5978,-1.3029,-.0002;-3.5978,.2101,.8737; 0.000000 1.070000 0.000000 1.355200 2.107479 0.000000 2.107479 3.055514 1.070000 0.000000 2.507591 2.692725 1.540000 2.271265 0.000000 3.460518 3.753756 2.271265 2.606327 1.070000 0.000000 2.850135 2.528457 2.430306 3.374368 1.258400 2.017508 0.000000 1.540000 2.271265 2.507591 2.692725 3.934801 4.776188 4.389662 0.000000 2.148263 2.952726 2.797752 2.733800 4.256829 4.989393 4.843162 1.070000 0.000000 2.148263 2.431183 3.373987 3.719942 4.655853 5.590917 4.870481 1.070000 1.747303 0.000000 2.148263 2.952619 2.797895 2.734061 4.256923 4.989537 4.843169 1.070000 1.747303 1.747303 0.000000 18.3095642 2.5851898 2.2970202 -1.10427 -0.88626 -0.79226 -0.70412 -0.62676 -0.57277 -0.53131 -0.50376 -0.49328 -0.46457 -0.46042 -0.44152 -0.34110 -0.33711 0.00997 0.13028 0.17109 0.18158 0.20831 0.22999 0.24760 0.25263 0.30450 0.32076 0.36667 0.40417 0.49060 0.51401 0.54580 0.55531 0.57168 0.58923 0.65657 0.68198 0.69225 0.71423 0.72923 0.75220 0.76006 0.77383 0.78625 0.78979 0.79104 0.82005 0.91892 0.96280 1.00101 1.10481 1.10538 1.20512 1.21601 1.28728 1.30619 1.35218 1.49583 1.50119 1.53354 1.62305 1.63615 1.67130 1.77567 1.83449 1.84776 1.87378 1.88765 1.90276 1.90588 1.94495 2.02900 2.04347 2.08417 2.11155 2.15864 2.21562 2.21975 2.31194 2.38990 2.44976 2.51648 2.53819 2.61242 2.66166 2.70375 2.72721 2.79086 2.87249 2.92283 2.96097 3.04888 3.05228 3.16862 3.16918 3.22652 3.53568 3.63085 -3.1893 1.9857 0.0000 3.7570 -26.8150 -26.0423 -30.7183 2.2910 -0.0001 -0.0000 1.0435 1.8162 -2.8598 2.2910 -0.0001 -0.0000 70.8215 -13.4684 0.0004 28.8582 -3.7120 0.0004 30.9033 -5.9401 -0.0003 0.0000 -664.1718 -109.6532 -36.2597 -17.2373 -0.0016 -15.0415 0.0003 -0.0015 -0.0001 -127.4619 -120.2499 -27.4771 -0.0001 0.0012 -7.2019 0 0 0 0 0 0 0 0 0 0 0 64.04220000000001 AuxInfo=1/0/N:8,1,3,5,7/CRV:2.3,3.3,4.3,5.1/rA:11nC3HC3HC3HO1CHHH/rB:s1;s1;s3;s3;s5;s5;s1;s8;s8;s8;/rC:-1.7363,-.2188,.1262;-1.218,-1.1267,.4599;-.9792,.8531,-.1591;-1.4284,1.7928,-.497;.49,.8178,-.0317;1.007,1.7715,-.2953;1.1335,-.1458,.3268;-3.2192,-.2862,.031;-3.6591,.661,-.3116;-3.5188,-1.0911,-.6604;-3.6507,-.5475,1.0114; 0.000000 1.097468 0.000000 1.342973 2.088030 0.000000 2.128343 3.079605 1.095079 0.000000 2.460906 2.634433 1.475098 2.201715 0.000000 3.415349 3.731045 2.192427 2.443797 1.116375 0.000000 2.877776 2.551387 2.386876 3.316689 1.212907 2.019686 0.000000 1.487444 2.212522 2.520299 2.794319 3.870532 4.711808 4.365008 0.000000 2.159345 3.122558 2.691146 2.508261 4.161497 4.796411 4.901804 1.099169 0.000000 2.134628 2.559292 3.237372 3.565562 4.484342 5.367477 4.848888 1.102552 1.791986 0.000000 2.134591 2.560771 3.235565 3.562477 4.483031 5.364619 4.849603 1.102578 1.791963 1.762935 0.000000 19.0986393 2.6128502 2.3316239 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= 105 105 105 105 105 MxSgAt= 11 MxSgA2= 11. 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. 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= 105 105 105 105 105 MxSgAt= 11 MxSgA2= 11. 1 -1.25477133e+00 7.81232287e-01 1.34730340e-05 1 2 3 4 5 6 7 8 9 10 11 6 1 6 1 6 1 8 6 1 1 1 -0.026065892 0.039146762 -0.000000015 0.009720997 -0.015101352 0.000000574 0.040725153 -0.028805015 -0.000000136 -0.005802599 0.017309650 -0.000000312 -0.018636771 -0.089332727 0.000000367 0.010146119 0.025281506 -0.000000039 -0.027738649 0.058881261 -0.000000086 0.045392850 -0.010173236 -0.000002977 -0.008898202 0.010340618 -0.016601276 -0.009944743 -0.017880861 -0.000002975 -0.008898262 0.010333394 0.016606875 0.089332727 0.025918458 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) Closed 1 1 1 -230.992405495507 -230.992406549528 -0.000001054020 -230.992406672065 -0.000000122538 -230.992406686979 -0.000000014914 -230.992406689004 -0.000000002025 -230.992406689506 -0.000000000502 -230.992406689590 -0.000000000084 -230.992406689609 -0.000000000019 -230.992406689609 0.000000000001 -230.992406690 9 2.286264170072e+02 -8.478766365371e+02 2.331093935973e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 7527202816 LenX= 7501669411 LenY= 7501657945 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) PT1177.300S 2024-02-27T12:49:17.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 C H C H C H O C H H H -0.088251 0.056413 -0.144231 0.048884 0.224387 0.051073 -0.323440 -0.011769 0.067838 0.051250 0.067846 -0.00000 -1.12738 -0.89442 -0.80191 -0.70142 -0.61606 -0.57718 -0.53693 -0.50104 -0.49324 -0.47750 -0.46984 -0.43665 -0.34448 -0.33515 0.01473 0.15439 0.16650 0.17134 0.20920 0.22664 0.22761 0.24917 0.31482 0.33667 0.39875 0.43428 0.48343 0.51771 0.53252 0.56526 0.57420 0.58382 0.66098 0.68718 0.68763 0.71283 0.73566 0.74961 0.75700 0.76267 0.77264 0.78043 0.78812 0.82907 0.92181 0.97249 0.99019 1.10853 1.13575 1.20711 1.21112 1.27589 1.31808 1.34457 1.44109 1.51598 1.53375 1.61884 1.63597 1.74003 1.77739 1.82380 1.83194 1.85615 1.86386 1.89745 1.90489 1.96376 1.99605 2.01477 2.04986 2.06332 2.17520 2.21834 2.22356 2.31167 2.37965 2.45431 2.47028 2.55839 2.56276 2.68176 2.68917 2.69094 2.80067 2.82388 2.85612 2.94018 3.01740 3.04372 3.21147 3.22608 3.23491 3.58755 3.69897 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 C H C H C H O C H H H -0.080345 0.062188 -0.158562 0.054880 0.184092 0.034088 -0.279287 -0.026348 0.057802 0.075671 0.075821 -0.00000 -1.36549096e+00 5.17617411e-01 -2.71470746e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.4707 1.3157 -0.6900 3.7753 -26.2394 -26.8582 -30.6531 2.5688 -1.1421 -0.7765 1.6775 1.0587 -2.7362 2.5688 -1.1421 -0.7765 68.1690 -15.3139 -3.2054 28.4055 -7.7678 -2.0596 30.3646 -7.0632 -2.9176 1.3566 -648.5037 -108.2922 -43.7038 -8.9995 -6.6621 -18.2222 5.4613 -4.9682 8.0014 -126.5882 -120.8902 -26.2927 0.2249 1.8730 -3.5302 0 -230.9924067 4.13E-9 5.981E-6 1.2471899,0.7871298,-2.0343197,1.9098075,-0.8491215,-0.5773218 C01 [X(C4H6O1)] -1.365491 0.5176174 -0.2714707 -0.000005537 -0.000003379 0.000020206 0.000004557 0.000000112 -0.000003381 -0.000001731 0.000001741 -0.000000686 0.000003352 -0.000001680 -0.000006288 -0.000008574 0.000001875 -0.000005362 0.000005428 0.000004433 -0.000008223 0.000004502 -0.000006288 0.000006289 0.000002644 0.000000287 -0.000013540 0.000000916 0.000004452 0.000000136 -0.000003655 -0.000004400 0.000004543 -0.000001903 0.000002847 0.000006307 64.04220000000001 AuxInfo=1/0/N:8,1,3,5,7/CRV:2.3,3.3,4.3,5.1/rA:11nC3HC3HC3HO1CHHH/rB:s1;s1;s3;s3;s5;s5;s1;s8;s8;s8;/rC:-1.7363,-.2188,.1262;-1.218,-1.1267,.4599;-.9792,.8531,-.1591;-1.4284,1.7928,-.497;.49,.8178,-.0317;1.007,1.7715,-.2953;1.1335,-.1458,.3268;-3.2192,-.2862,.031;-3.6591,.661,-.3116;-3.5188,-1.0911,-.6604;-3.6507,-.5475,1.0114; Gaussian 16 GINC-NODO01 FUNES coments ES64L-G16RevC.02 RwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 64.04220000000001 AuxInfo=1/0/N:8,1,3,5,7/CRV:2.3,3.3,4.3,5.1/rA:11nC3HC3HC3HO1CHHH/rB:s1;s1;s3;s3;s5;s5;s1;s8;s8;s8;/rC:-1.7363,-.2188,.1262;-1.218,-1.1267,.4599;-.9792,.8531,-.1591;-1.4284,1.7928,-.497;.49,.8178,-.0317;1.007,1.7715,-.2953;1.1335,-.1458,.3268;-3.2192,-.2862,.031;-3.6591,.661,-.3116;-3.5188,-1.0911,-.6604;-3.6507,-.5475,1.0114; coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 1 12 1 12 1 16 12 1 1 1 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 0 1 0 1 0 1 0 0 1 1 1 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "aldehyde.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 1 1 1 3 3 5 5 8 8 8 2 3 8 4 5 6 7 9 10 11 1.0975 1.343 1.4874 1.0951 1.4751 1.1164 1.2129 1.0992 1.1026 1.1026 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 2 2 3 1 1 4 3 3 6 1 1 1 9 9 10 1 1 1 3 3 3 5 5 5 8 8 8 8 8 8 3 8 8 4 5 5 6 7 7 9 10 11 10 11 11 117.2973 116.9236 125.7791 121.2771 121.6088 117.1141 114.8586 124.9547 120.1867 112.3251 110.1248 110.1203 108.9579 108.9539 106.159 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 2 2 8 8 2 2 2 3 3 3 1 1 4 4 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 8 8 8 8 8 8 5 5 5 5 4 5 4 5 9 10 11 9 10 11 6 7 6 7 -179.9628 0.0285 -0.0039 179.9874 -179.8737 -58.2385 58.4994 0.1672 121.8024 -121.4597 -179.8605 0.1425 0.1311 -179.8659 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. 0.00209 0.00496 0.02034 0.02318 0.02987 0.05284 0.05441 0.08211 0.10608 0.11626 0.12081 0.13549 0.13610 0.14690 0.17058 0.18192 0.22658 0.31303 0.33408 0.34070 0.34330 0.34813 0.35052 0.35899 0.36074 0.62281 0.87949 Angle between quadratic step and forces= 65.22 degrees. 1 2 0.00021992 0.00000005 0.00000004 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 2.07391 2.53785 2.81086 2.06940 2.78753 2.10964 2.29206 2.07713 2.08352 2.08357 2.04722 2.04070 2.19526 2.11668 2.12247 2.04403 2.00466 2.18087 2.09765 1.96044 1.92204 1.92196 1.90167 1.90160 1.85282 -3.14094 0.00050 -0.00007 3.14137 -3.13939 -1.01645 1.02101 0.00292 2.12585 -2.11987 -3.13916 0.00249 0.00229 -3.13925 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 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 0.00001 0.00000 -0.00000 -0.00000 0.00003 0.00001 0.00001 0.00000 0.00002 -0.00002 0.00007 -0.00005 0.00002 0.00001 -0.00003 0.00001 -0.00000 -0.00001 -0.00004 0.00005 -0.00001 0.00004 -0.00002 -0.00002 -0.00022 -0.00006 0.00000 0.00016 0.00005 0.00011 0.00011 -0.00017 -0.00011 -0.00011 -0.00056 -0.00054 -0.00041 -0.00039 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00003 0.00001 0.00001 0.00000 0.00002 -0.00002 0.00007 -0.00005 0.00002 0.00001 -0.00003 0.00001 -0.00000 -0.00001 -0.00004 0.00005 -0.00001 0.00004 -0.00002 -0.00002 -0.00022 -0.00006 0.00000 0.00016 0.00005 0.00011 0.00011 -0.00017 -0.00011 -0.00011 -0.00056 -0.00054 -0.00041 -0.00039 2.07392 2.53786 2.81087 2.06940 2.78753 2.10967 2.29207 2.07714 2.08353 2.08359 2.04720 2.04077 2.19521 2.11670 2.12249 2.04400 2.00467 2.18087 2.09765 1.96041 1.92209 1.92195 1.90171 1.90158 1.85281 -3.14116 0.00044 -0.00006 3.14153 -3.13934 -1.01634 1.02112 0.00275 2.12574 -2.11998 -3.13972 0.00195 0.00188 -3.13964 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000004 0.000903 0.000220 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.036402e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 1 1 1 3 3 5 5 8 8 8 2 3 8 4 5 6 7 9 10 11 1.0975 1.343 1.4874 1.0951 1.4751 1.1164 1.2129 1.0992 1.1026 1.1026 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 1 4 3 3 6 1 1 1 9 9 10 1 1 1 3 3 3 5 5 5 8 8 8 8 8 8 3 8 8 4 5 5 6 7 7 9 10 11 10 11 11 117.2973 116.9236 125.7791 121.2771 121.6088 117.1141 114.8586 124.9547 120.1867 112.3251 110.1248 110.1203 108.9579 108.9539 106.159 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 8 8 2 2 2 3 3 3 1 1 4 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 8 8 8 8 8 8 5 5 5 4 5 4 5 9 10 11 9 10 11 6 7 6 -179.9628 0.0285 -0.0039 179.9874 -179.8737 -58.2385 58.4994 0.1672 121.8024 -121.4597 -179.8605 0.1425 0.1311 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 11 11 11 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 -0.0033692071 PCM SMD-Coulomb. Total charges None Matrix inversion Acetonitrile 35.688000 1.806874 0.000000 1.097468 0.000000 1.342973 2.088030 0.000000 2.128343 3.079605 1.095079 0.000000 2.460906 2.634433 1.475098 2.201715 0.000000 3.415349 3.731045 2.192427 2.443797 1.116375 0.000000 2.877776 2.551387 2.386876 3.316689 1.212907 2.019686 0.000000 1.487444 2.212522 2.520299 2.794319 3.870532 4.711808 4.365008 0.000000 2.159345 3.122558 2.691146 2.508261 4.161497 4.796411 4.901804 1.099169 0.000000 2.134628 2.559292 3.237372 3.565562 4.484342 5.367477 4.848888 1.102552 1.791986 0.000000 2.134591 2.560771 3.235565 3.562477 4.483031 5.364619 4.849603 1.102578 1.791963 1.762935 0.000000 19.0986393 2.6128502 2.3316239 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. 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= 105 105 105 105 105 MxSgAt= 11 MxSgA2= 11. 1 Closed 1 1 1 -230.992406689610 -230.992406690 1 2.286264168746e+02 -8.478766372640e+02 2.331093944568e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 7527202816 LenX= 7501669411 LenY= 7501657945 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using compressed storage, NAtomX= 11. Will process 12 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 35.6880, EpsInf= 1.8069) 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. 3258 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=48291137. 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= 5050 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 7527202816 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 33 vectors produced by pass 0 Test12= 4.28D-15 2.78D-09 XBig12= 2.81D+01 4.10D+00. AX will form 33 AO Fock derivatives at one time. 33 vectors produced by pass 1 Test12= 4.28D-15 2.78D-09 XBig12= 2.41D+00 4.10D-01. 33 vectors produced by pass 2 Test12= 4.28D-15 2.78D-09 XBig12= 6.68D-02 6.01D-02. 33 vectors produced by pass 3 Test12= 4.28D-15 2.78D-09 XBig12= 4.89D-04 6.58D-03. 33 vectors produced by pass 4 Test12= 4.28D-15 2.78D-09 XBig12= 2.96D-06 3.61D-04. 33 vectors produced by pass 5 Test12= 4.28D-15 2.78D-09 XBig12= 1.37D-08 1.63D-05. 21 vectors produced by pass 6 Test12= 4.28D-15 2.78D-09 XBig12= 5.01D-11 1.05D-06. 3 vectors produced by pass 7 Test12= 4.28D-15 2.78D-09 XBig12= 1.52D-13 6.14D-08. 2 vectors produced by pass 8 Test12= 4.28D-15 2.78D-09 XBig12= 4.40D-16 3.25D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 224 with 36 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 61.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 80.645 14.590 67.323 -1.083 -9.317 37.682 60.358 5.493 54.489 0.556 -7.203 33.057 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) PT198.900S 2024-02-27T12:49:30.000 -1.12738 -0.89442 -0.80191 -0.70142 -0.61606 -0.57718 -0.53693 -0.50104 -0.49324 -0.47750 -0.46984 -0.43665 -0.34448 -0.33515 0.01473 0.15439 0.16650 0.17134 0.20920 0.22664 0.22761 0.24917 0.31482 0.33667 0.39875 0.43428 0.48343 0.51771 0.53252 0.56526 0.57420 0.58382 0.66098 0.68718 0.68763 0.71283 0.73566 0.74961 0.75700 0.76267 0.77264 0.78043 0.78812 0.82907 0.92181 0.97249 0.99019 1.10853 1.13575 1.20711 1.21112 1.27589 1.31808 1.34457 1.44109 1.51598 1.53375 1.61884 1.63597 1.74003 1.77739 1.82380 1.83194 1.85615 1.86386 1.89745 1.90489 1.96376 1.99605 2.01477 2.04986 2.06332 2.17520 2.21834 2.22356 2.31167 2.37965 2.45431 2.47028 2.55839 2.56276 2.68176 2.68917 2.69094 2.80067 2.82388 2.85612 2.94018 3.01740 3.04372 3.21147 3.22608 3.23491 3.58755 3.69897 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 C H C H C H O C H H H -0.080345 0.062188 -0.158562 0.054880 0.184092 0.034088 -0.279287 -0.026348 0.057802 0.075671 0.075821 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 3 5 7 8 C C C O C -0.018157 -0.103682 0.218179 -0.279287 0.182946 0.00000 -1.36549110e+00 5.17617243e-01 -2.71470672e-01 8.06447694e+01 1.45902013e+01 6.73233709e+01 -1.08312145e+00 -9.31696575e+00 3.76817956e+01 -12.6197 -5.1576 -0.0002 0.0008 0.0010 14.4742 151.9204 204.7965 208.9352 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 151.9090 204.7960 208.9320 253.3336 402.5544 746.5958 783.0107 900.0286 1003.5365 1042.4129 1058.7029 1079.6212 1151.0970 1300.0107 1306.8214 1385.9885 1436.7977 1439.5287 1443.5722 1721.1749 1833.8331 2959.7747 3045.7522 3129.8932 3162.6249 3176.1718 3193.0865 1.3519 1.8074 3.9425 1.9189 3.4385 4.9955 1.3044 1.6472 1.1084 1.7998 1.7041 1.6702 2.2453 1.3089 1.4591 1.3135 1.0438 1.0903 1.2522 6.5118 8.5225 1.0853 1.0382 1.1011 1.1022 1.0944 1.0945 0.0184 0.0447 0.1014 0.0726 0.3283 1.6406 0.4712 0.7861 0.6577 1.1523 1.1254 1.1470 1.7528 1.3033 1.4681 1.4866 1.2696 1.3312 1.5375 11.3659 16.8863 5.6015 5.6743 6.3553 6.4953 6.5050 6.5746 11.0904 1.3281 8.5260 8.6172 5.2465 80.3146 0.3347 66.8980 55.2716 15.1200 5.6548 0.1484 4.0377 43.3264 20.8187 1.2679 17.4406 47.9831 31.3899 395.3970 211.3631 219.1148 8.8460 5.3339 5.4765 14.6528 7.4309 0.01 -0.02 -0.06 0.02 -0.06 -0.21 0.00 0.00 0.00 -0.01 0.03 0.10 0.01 -0.03 -0.09 0.03 -0.11 -0.35 -0.01 0.03 0.10 -0.00 0.01 0.04 -0.04 0.17 0.53 -0.05 0.34 -0.33 0.08 -0.48 -0.05 -0.03 0.05 0.22 -0.07 0.12 0.48 -0.00 -0.02 0.03 0.01 -0.10 -0.21 0.00 -0.01 -0.02 -0.02 -0.01 -0.06 0.03 -0.00 -0.07 -0.01 -0.01 -0.10 0.01 0.06 0.06 0.25 0.19 -0.46 -0.26 -0.37 -0.31 -0.10 -0.19 -0.01 -0.27 -0.30 -0.06 -0.01 -0.22 0.07 -0.05 -0.22 0.13 -0.00 -0.01 0.01 -0.23 0.11 -0.05 0.25 0.16 -0.01 -0.13 0.17 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-0.08 0.03 -0.29 0.64 -0.23 0.08 0.20 0.19 0.11 0.06 -0.26 0.03 -0.06 0.02 -0.40 0.71 -0.26 0.00 0.00 -0.00 -0.01 0.02 -0.01 0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.05 0.02 -0.18 0.38 -0.14 0.05 0.13 0.12 0.07 0.04 -0.16 0.00 0.01 -0.00 0.00 -0.00 0.00 0.03 -0.08 0.03 -0.41 0.85 -0.31 -0.00 -0.00 0.00 0.02 0.02 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.02 0.01 -0.00 -0.01 -0.01 -0.01 -0.00 0.01 6 1 6 1 6 1 8 6 1 1 1 298.150 1.00000 1 2 3 4 5 6 7 8 9 10 11 6 1 6 1 6 1 8 6 1 1 1 12.00000 1.00783 12.00000 1.00783 12.00000 1.00783 15.99491 12.00000 1.00783 1.00783 1.00783 70.04186 94.49580 690.71744 774.02756 0.99013 -0.11877 -0.07442 0.13598 0.94274 0.30457 0.03398 -0.31168 0.94958 asymmetric 1 0.91659 0.12540 0.11190 19.09864 2.61285 2.33162 236391.4 218.56 294.66 300.61 364.49 579.19 1074.18 1126.58 1294.94 1443.87 1499.80 1523.24 1553.33 1656.17 1870.43 1880.22 1994.13 2067.23 2071.16 2076.98 2476.39 2638.48 4258.46 4382.16 4503.22 4550.31 4569.80 4594.14 0.090037 0.095827 0.096771 0.061307 -230.902370 -230.896580 -230.895635 -230.931100 60.132 18.964 74.641 0.000 0.000 0.000 0.889 2.981 38.657 0.889 2.981 25.427 58.355 13.003 10.557 1 0.619 1.901 2.648 2 0.640 1.833 2.090 3 0.642 1.827 2.053 4 0.665 1.757 1.707 5 0.768 1.465 0.953 0.632006e-28 -28.199279 -64.931239 0.163950e+14 13.214711 30.427996 0.340919e-40 -40.467349 -93.179515 1 0.133406e+01 0.125177 0.288230 2 0.971824e+00 -0.012413 -0.028581 3 0.951031e+00 -0.021805 -0.050209 4 0.769189e+00 -0.113967 -0.262418 5 0.441933e+00 -0.354643 -0.816596 0.884382e+01 0.946640 2.179719 1 0.192469e+01 0.284360 0.654762 2 0.159290e+01 0.202190 0.465559 3 0.157446e+01 0.197131 0.453911 4 0.141742e+01 0.151497 0.348836 5 0.116731e+01 0.067187 0.154704 0.100000e+01 0.000000 0.000000 0.230404e+08 7.362490 16.952761 0.804600e+05 4.905580 11.295516 coments ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.4707 1.3157 -0.6900 3.7753 -26.2394 -26.8582 -30.6531 2.5688 -1.1421 -0.7765 1.6775 1.0587 -2.7362 2.5688 -1.1421 -0.7765 68.1690 -15.3139 -3.2054 28.4055 -7.7678 -2.0596 30.3646 -7.0632 -2.9176 1.3566 -648.5037 -108.2922 -43.7038 -8.9995 -6.6621 -18.2222 5.4613 -4.9682 8.0014 -126.5882 -120.8902 -26.2927 0.2249 1.8730 -3.5302 0 -230.9924067 1.366E-9 5.981E-6 0.0900367 0.0958272 -230.8965795 -230.8956353 -230.9310996 1.2471901,0.7871295,-2.0343196,1.9098078,-0.8491217,-0.5773218 C01 [X(C4H6O1)] -1.3654911 0.5176172 -0.2714707 0.7816894 0.3379889 -0.0403296 0.4620732 0.3268603 -0.0986368 -0.0803255 -0.1081516 -0.0639971 0.0397524 0.1029978 -0.0413376 0.0361922 0.0105223 0.0450872 -0.0195215 0.0485144 0.1241522 -1.2662119 -0.4941363 0.0833973 -0.772093 -0.2966036 -0.0640163 0.1729338 -0.041867 -0.2781638 0.0565743 0.0569283 -0.028621 0.0478365 -0.0374265 0.0756452 -0.0261904 0.0756545 0.1585771 2.0757198 0.3036713 0.0405974 -0.0782352 1.0735725 -0.2496079 0.1643894 -0.2176754 0.3955465 -0.0814981 -0.1620447 0.0405913 -0.1991678 -0.228337 0.0780647 0.0520409 0.0802225 0.0420003 -1.2493572 0.1095768 -0.0994108 0.5663655 -0.8900918 0.1938516 -0.2469032 0.1585572 -0.493474 -0.2936754 -0.1495746 0.0257657 -0.2211832 -0.0645865 0.0047947 0.0502681 0.0122643 0.0060055 -0.0104734 0.0193654 -0.015592 0.1017067 -0.0597122 0.0622844 -0.0426411 0.0552961 0.0854692 -0.0185446 -0.0644863 -0.012474 0.0123619 0.0265194 -0.099016 -0.0836403 -0.1141135 0.0599653 -0.0339753 -0.0602867 0.0474133 0.0441433 0.139283 0.0515491 0.0595897 0.0512985 -0.0360811 80.6447694|14.5902013|67.3233709|-1.0831215|-9.3169658|37.6817956 -0.000005543 -0.000003388 0.000020205 0.000004551 0.000000123 -0.000003390 -0.000001743 0.000001721 -0.000000682 0.000003350 -0.000001672 -0.000006288 -0.000008569 0.000001878 -0.000005366 0.000005428 0.000004435 -0.000008221 0.000004504 -0.000006289 0.000006294 0.000002660 0.000000289 -0.000013539 0.000000916 0.000004449 0.000000136 -0.000003653 -0.000004397 0.000004547 -0.000001902 0.000002850 0.000006303 64.04220000000001 AuxInfo=1/0/N:8,1,3,5,7/CRV:2.3,3.3,4.3,5.1/rA:11nC3HC3HC3HO1CHHH/rB:s1;s1;s3;s3;s5;s5;s1;s8;s8;s8;/rC:-1.7363,-.2188,.1262;-1.218,-1.1267,.4599;-.9792,.8531,-.1591;-1.4284,1.7928,-.497;.49,.8178,-.0317;1.007,1.7715,-.2953;1.1335,-.1458,.3268;-3.2192,-.2862,.031;-3.6591,.661,-.3116;-3.5188,-1.0911,-.6604;-3.6507,-.5475,1.0114; Gaussian 16 27-Feb-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 27 C1[X(C4H6O)] RwB97XD def2TZVPP SP #p wB97xD/Def2TZVPP scrf(smd,solvent=acetonitrile) scf=(XQC) geom=allcheckguess=read 0 0 0 0 0 0 0 0 0 0 0 64.04220000000001 AuxInfo=1/0/N:8,1,3,5,7/CRV:2.3,3.3,4.3,5.1/rA:11nC3HC3HC3HO1CHHH/rB:s1;s1;s3;s3;s5;s5;s1;s8;s8;s8;/rC:-1.7363,-.2188,.1262;-1.218,-1.1267,.4599;-.9792,.8531,-.1591;-1.4284,1.7928,-.497;.49,.8178,-.0317;1.007,1.7715,-.2953;1.1335,-.1458,.3268;-3.2192,-.2862,.031;-3.6591,.661,-.3116;-3.5188,-1.0911,-.6604;-3.6507,-.5475,1.0114; chk=aldehyde.chk Mem=57428MB NProc=24 #p wB97xD/Def2TZVPP scrf(smd,solvent=acetonitrile) scf=(XQC) geom=allc 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,25=1,30=1,70=32201,72=2,74=-58,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6,53=2/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 1 12 1 12 1 16 12 1 1 1 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 0 1 0 1 0 1 0 0 1 1 1 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "aldehyde.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 270 A 239 A 239 357 270 19 19 155.1527190960 11 11 11 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 -0.0033692071 PCM SMD-Coulomb. Total charges None On-the-fly selection Acetonitrile 35.688000 1.806874 0.000000 1.097468 0.000000 1.342973 2.088030 0.000000 2.128343 3.079605 1.095079 0.000000 2.460906 2.634433 1.475098 2.201715 0.000000 3.415349 3.731045 2.192427 2.443797 1.116375 0.000000 2.877776 2.551387 2.386876 3.316689 1.212907 2.019686 0.000000 1.487444 2.212522 2.520299 2.794319 3.870532 4.711808 4.365008 0.000000 2.159345 3.122558 2.691146 2.508261 4.161497 4.796411 4.901804 1.099169 0.000000 2.134628 2.559292 3.237372 3.565562 4.484342 5.367477 4.848888 1.102552 1.791986 0.000000 2.134591 2.560771 3.235565 3.562477 4.483031 5.364619 4.849603 1.102578 1.791963 1.762935 0.000000 C4H6O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 64.04220000000001 AuxInfo=1/0/N:8,1,3,5,7/CRV:2.3,3.3,4.3,5.1/rA:11nC3HC3HC3HO1CHHH/rB:s1;s1;s3;s3;s5;s5;s1;s8;s8;s8;/rC:-.8399,-.2964,.0004;-.4623,-1.3268,.0021;.0688,.6925,-.0004;-.2357,1.7444,-.0015;1.5169,.4118,.0005;2.1704,1.3169,.0022;2.01,-.6964,-.0006;-2.3168,-.1202,-.0001;-2.611,.9388,-.0041;-2.7579,-.6179,-.8796;-2.7576,-.611,.8833; 19.0986393 2.6128502 2.3316239 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= 269 269 269 269 269 MxSgAt= 11 MxSgA2= 11. 1 Closed 1 1 1 -231.138413439799 -231.166319862608 -0.027906422809 -231.252980791266 -0.086660928657 -231.253317880689 -0.000337089424 -231.253331908356 -0.000014027667 -231.253334182648 -0.000002274292 -231.253334657999 -0.000000475351 -231.253334714626 -0.000000056627 -231.253334726610 -0.000000011984 -231.253334727478 -0.000000000868 -231.253334727661 -0.000000000182 -231.253334727680 -0.000000000019 -231.253334728 12 2.300146329196e+02 -8.496898063583e+02 2.332734194712e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 7527202816 LenX= 6704476746 LenY= 6704403405 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. PT146.500S 2024-02-27T12:49:39.000 -19.23939 -10.36830 -10.31023 -10.28329 -10.28005 -1.14286 -0.90291 -0.80967 -0.70917 -0.62227 -0.57916 -0.54228 -0.50203 -0.49494 -0.48012 -0.47056 -0.43751 -0.34597 -0.33999 0.00807 0.13804 0.14306 0.15340 0.17684 0.19637 0.19979 0.21797 0.22211 0.25173 0.27699 0.28547 0.30896 0.31672 0.33930 0.35651 0.37503 0.38097 0.39957 0.41950 0.42941 0.45339 0.47856 0.50650 0.52617 0.52939 0.53256 0.53820 0.55628 0.58084 0.58732 0.60498 0.63763 0.64287 0.66233 0.70910 0.72408 0.73519 0.73671 0.75303 0.84727 0.86707 0.87718 0.94173 0.95922 0.96366 0.98292 1.01530 1.03763 1.04436 1.05913 1.08167 1.08518 1.10460 1.14810 1.19858 1.20193 1.22890 1.23095 1.24800 1.31590 1.32861 1.37029 1.37768 1.39067 1.40482 1.46281 1.49691 1.51032 1.51641 1.51732 1.53247 1.55097 1.55350 1.56787 1.58885 1.64030 1.65149 1.73024 1.75457 1.76250 1.80738 1.88537 1.91317 2.00473 2.03168 2.05611 2.12130 2.13691 2.14900 2.17696 2.22937 2.25807 2.38279 2.47120 2.51454 2.53258 2.59283 2.59461 2.61761 2.66772 2.70252 2.77263 2.77759 2.79120 2.80360 2.82025 2.84891 2.88112 2.89541 2.91359 2.92026 2.93391 2.95578 3.01094 3.03902 3.05004 3.05664 3.07687 3.11483 3.13544 3.14013 3.16876 3.17783 3.19537 3.21841 3.23570 3.27734 3.33346 3.36121 3.36596 3.39250 3.42089 3.43633 3.45925 3.50733 3.53550 3.56720 3.57343 3.60503 3.60850 3.63725 3.64534 3.67400 3.70815 3.74741 3.81033 3.81389 3.86878 3.87403 3.89880 3.93709 3.94103 3.96620 3.98052 4.00552 4.01210 4.05464 4.09919 4.10817 4.12543 4.17956 4.20537 4.21476 4.25069 4.28042 4.31976 4.33712 4.39107 4.41647 4.42731 4.46959 4.50848 4.52554 4.56533 4.65872 4.65917 4.72266 4.75641 4.77576 4.80931 4.84486 4.89716 4.89849 4.93412 4.99093 5.01917 5.08148 5.20290 5.23104 5.23939 5.30424 5.31170 5.33716 5.35469 5.41172 5.41233 5.47492 5.51691 5.57420 5.63630 5.70749 5.70909 5.75344 5.79653 5.93619 6.08270 6.21678 6.45841 6.48365 6.62808 6.88526 6.96475 7.15396 7.20109 22.80494 23.35747 23.53521 23.68274 43.94668 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 C H C H C H O C H H H -0.045563 0.121428 -0.217151 0.132581 0.206006 0.090621 -0.392789 -0.180643 0.087898 0.098782 0.098829 -0.00000 -3.4744 2.1761 0.0039 4.0997 -31.9689 -28.7717 -31.1297 5.7268 0.0038 -0.0046 -1.3455 1.8517 -0.5063 5.7268 0.0038 -0.0046 -15.4961 1.8211 0.0093 -1.1901 8.8398 0.0136 1.1719 -2.0682 -0.0063 0.0016 -557.9365 -97.9661 -39.1818 23.3398 0.0039 -0.6925 -0.0099 -0.0300 -0.0013 -106.3785 -92.5053 -24.7735 0.0044 0.0307 1.4032 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-NODO01 FUNES 2024-02-27T00:00:00.000 0 coments 0 1 Version=ES64L-G16RevC.02 State=1-A HF=-231.2533347 RMSD=7.758e-09 Dipole=-1.4705634,0.5893274,-0.3027719 Quadrupole=-2.1386401,2.4136022,-0.2749621,3.5244495,-1.265562,-0.6216969 PG=C01[X(C4H6O1)] 0 -1.7363380163 -0.218800833 0.1261547321 0 -1.2180053543 -1.126743388 0.4599329983 0 -0.9791557088 0.8530522394 -0.1591208826 0 -1.4284107299 1.7928313259 -0.4970312804 0 0.4900061147 0.8177939841 -0.0317070379 0 1.0069539967 1.7715044589 -0.2953254739 0 1.1335091671 -0.1458153741 0.326766838 0 -3.2192029341 -0.2862231703 0.0309963276 0 -3.6591046411 0.6610151708 -0.3116374969 0 -3.5187590341 -1.0910848815 -0.6604407396 0 -3.65068681 -0.5475377723 1.0114120553 Gaussian 16 27-Feb-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 27 C1[X(C4H6O)] RM06L def2TZVPP SP #p M06L/Def2TZVPP scrf(smd,solvent=acetonitrile) scf=(XQC) geom=allcheck guess=read 0 0 0 0 0 0 0 0 0 0 0 64.04220000000001 AuxInfo=1/0/N:8,1,3,5,7/CRV:2.3,3.3,4.3,5.1/rA:11nC3HC3HC3HO1CHHH/rB:s1;s1;s3;s3;s5;s5;s1;s8;s8;s8;/rC:-1.7363,-.2188,.1262;-1.218,-1.1267,.4599;-.9792,.8531,-.1591;-1.4284,1.7928,-.497;.49,.8178,-.0317;1.007,1.7715,-.2953;1.1335,-.1458,.3268;-3.2192,-.2862,.031;-3.6591,.661,-.3116;-3.5188,-1.0911,-.6604;-3.6507,-.5475,1.0114; chk=aldehyde.chk Mem=57428MB NProc=24 #p M06L/Def2TZVPP scrf(smd,solvent=acetonitrile) scf=(XQC) geom=allche 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,25=1,30=1,70=32201,72=2,74=-53,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6,53=2/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 1 12 1 12 1 16 12 1 1 1 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 0 1 0 1 0 1 0 0 1 1 1 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "aldehyde.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 270 A 239 A 239 357 270 19 19 155.1527190960 11 11 11 1.00e+00 60 F IExCor= 4134 DFT=T Ex+Corr=M06L ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 PCM SMD-Coulomb. Total charges None On-the-fly selection Acetonitrile 35.688000 1.806874 0.000000 1.097468 0.000000 1.342973 2.088030 0.000000 2.128343 3.079605 1.095079 0.000000 2.460906 2.634433 1.475098 2.201715 0.000000 3.415349 3.731045 2.192427 2.443797 1.116375 0.000000 2.877776 2.551387 2.386876 3.316689 1.212907 2.019686 0.000000 1.487444 2.212522 2.520299 2.794319 3.870532 4.711808 4.365008 0.000000 2.159345 3.122558 2.691146 2.508261 4.161497 4.796411 4.901804 1.099169 0.000000 2.134628 2.559292 3.237372 3.565562 4.484342 5.367477 4.848888 1.102552 1.791986 0.000000 2.134591 2.560771 3.235565 3.562477 4.483031 5.364619 4.849603 1.102578 1.791963 1.762935 0.000000 C4H6O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 64.04220000000001 AuxInfo=1/0/N:8,1,3,5,7/CRV:2.3,3.3,4.3,5.1/rA:11nC3HC3HC3HO1CHHH/rB:s1;s1;s3;s3;s5;s5;s1;s8;s8;s8;/rC:-.8399,-.2964,.0004;-.4623,-1.3268,.0021;.0688,.6925,-.0004;-.2357,1.7444,-.0015;1.5169,.4118,.0005;2.1704,1.3169,.0022;2.01,-.6964,-.0006;-2.3168,-.1202,-.0001;-2.611,.9388,-.0041;-2.7579,-.6179,-.8796;-2.7576,-.611,.8833; 19.0986393 2.6128502 2.3316239 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= 269 269 269 269 269 MxSgAt= 11 MxSgA2= 11. 1 Closed 1 1 1 -231.288529094892 -231.296165174853 -0.007636079961 -231.295881241734 0.000283933119 -231.296839067219 -0.000957825485 -231.296937891862 -0.000098824643 -231.296958770720 -0.000020878858 -231.296959671760 -0.000000901040 -231.296960082846 -0.000000411086 -231.296960105982 -0.000000023136 -231.296960107148 -0.000000001166 -231.296960107204 -0.000000000056 -231.296960107226 -0.000000000022 -231.296960107 12 2.302243901491e+02 -8.499135526673e+02 2.332404139641e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 7527202816 LenX= 7115762286 LenY= 7115688945 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. PT150.400S 2024-02-27T12:49:49.000 -18.95272 -10.12401 -10.07119 -10.04656 -10.04576 -1.00661 -0.76486 -0.67595 -0.57711 -0.49284 -0.44785 -0.41242 -0.38082 -0.37120 -0.35911 -0.35191 -0.32034 -0.24274 -0.21811 -0.08420 0.04261 0.07553 0.08248 0.10997 0.12582 0.12640 0.14269 0.16009 0.18414 0.22310 0.22713 0.25308 0.25609 0.25835 0.28278 0.30372 0.31356 0.33244 0.34092 0.36123 0.38204 0.39035 0.40890 0.42568 0.43171 0.43660 0.44354 0.46629 0.48752 0.50070 0.52013 0.55066 0.55514 0.57835 0.61267 0.62615 0.64009 0.64837 0.65430 0.74401 0.77306 0.78527 0.85074 0.85932 0.87079 0.89085 0.92998 0.94953 0.95465 0.97247 0.99088 0.99755 1.01553 1.06060 1.10827 1.12028 1.14494 1.15058 1.17161 1.23161 1.24515 1.29286 1.29475 1.30448 1.32621 1.36901 1.39776 1.40974 1.43026 1.43055 1.44527 1.44914 1.46249 1.47225 1.50635 1.56764 1.57196 1.65309 1.68826 1.70257 1.74058 1.82351 1.85198 1.94118 1.96914 1.99087 2.06196 2.08319 2.08475 2.10700 2.16141 2.18476 2.31488 2.39826 2.43817 2.45028 2.50285 2.53234 2.53645 2.58180 2.62345 2.71440 2.71842 2.73805 2.74030 2.75447 2.79146 2.79258 2.83430 2.84614 2.85537 2.86171 2.86383 2.95355 2.98080 2.98466 3.00325 3.01058 3.02562 3.08410 3.08790 3.13032 3.13568 3.15705 3.16451 3.18813 3.23679 3.27422 3.33757 3.34266 3.35494 3.40815 3.42715 3.43193 3.45897 3.53006 3.55820 3.55850 3.57849 3.60636 3.60694 3.62117 3.65673 3.73488 3.74355 3.79318 3.81888 3.82740 3.87351 3.90199 3.94025 3.94544 3.95125 4.00640 4.01204 4.01603 4.06250 4.10361 4.14304 4.16017 4.23079 4.23831 4.25732 4.28473 4.32063 4.36398 4.37030 4.41781 4.46713 4.47149 4.51091 4.54113 4.54426 4.58770 4.66376 4.68746 4.72124 4.76559 4.80136 4.81873 4.84928 4.90381 4.91649 4.95734 4.99221 5.03695 5.06864 5.22044 5.26330 5.27166 5.30489 5.33671 5.36528 5.37415 5.38014 5.41327 5.45629 5.50000 5.60352 5.66166 5.75179 5.77684 5.81186 5.84173 5.96397 6.12014 6.25010 6.48645 6.51174 6.67476 6.95442 7.02688 7.20157 7.29957 22.79597 23.35517 23.53275 23.67992 44.03414 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 C H C H C H O C H H H -0.064984 0.186926 -0.393989 0.201209 0.366227 0.151089 -0.566674 -0.266088 0.131625 0.127337 0.127321 -0.00000 -3.5664 1.9418 0.0035 4.0608 -31.9315 -29.0468 -30.5578 5.1739 0.0027 -0.0045 -1.4194 1.4653 -0.0458 5.1739 0.0027 -0.0045 -16.0365 0.9681 0.0081 -1.6328 7.4768 0.0123 1.1921 -1.9804 -0.0061 0.0001 -552.5496 -98.1988 -37.0008 20.1346 -0.0026 -1.7952 -0.0096 -0.0282 -0.0014 -106.7596 -91.0241 -24.0565 0.0015 0.0260 1.0410 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-NODO01 FUNES 2024-02-27T00:00:00.000 0 coments 0 1 Version=ES64L-G16RevC.02 State=1-A HF=-231.2969601 RMSD=8.609e-09 Dipole=-1.493251,0.4969568,-0.27507 Quadrupole=-2.0811677,2.0687675,0.0124002,3.1740316,-1.1763208,-0.4287475 PG=C01 [X(C4H6O1)] 0 -1.7363380163 -0.218800833 0.1261547321 0 -1.2180053543 -1.126743388 0.4599329983 0 -0.9791557088 0.8530522394 -0.1591208826 0 -1.4284107299 1.7928313259 -0.4970312804 0 0.4900061147 0.8177939841 -0.0317070379 0 1.0069539967 1.7715044589 -0.2953254739 0 1.1335091671 -0.1458153741 0.326766838 0 -3.2192029341 -0.2862231703 0.0309963276 0 -3.6591046411 0.6610151708 -0.3116374969 0 -3.5187590341 -1.0910848815 -0.6604407396 0 -3.65068681 -0.5475377723 1.0114120553 Gaussian 16 27-Feb-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 27 C1[X(C4H6O)] RM06 def2TZVPP SP #p M06/Def2TZVPP scrf(smd,solvent=acetonitrile) scf=(XQC) geom=allcheck guess=read 0 0 0 0 0 0 0 0 0 0 0 64.04220000000001 AuxInfo=1/0/N:8,1,3,5,7/CRV:2.3,3.3,4.3,5.1/rA:11nC3HC3HC3HO1CHHH/rB:s1;s1;s3;s3;s5;s5;s1;s8;s8;s8;/rC:-1.7363,-.2188,.1262;-1.218,-1.1267,.4599;-.9792,.8531,-.1591;-1.4284,1.7928,-.497;.49,.8178,-.0317;1.007,1.7715,-.2953;1.1335,-.1458,.3268;-3.2192,-.2862,.031;-3.6591,.661,-.3116;-3.5188,-1.0911,-.6604;-3.6507,-.5475,1.0114; chk=aldehyde.chk Mem=57428MB NProc=24 #p M06/Def2TZVPP scrf(smd,solvent=acetonitrile) scf=(XQC) geom=allchec 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,25=1,30=1,70=32201,72=2,74=-54,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6,53=2/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 1 12 1 12 1 16 12 1 1 1 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 0 1 0 1 0 1 0 0 1 1 1 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "aldehyde.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 270 A 239 A 239 357 270 19 19 155.1527190960 11 11 11 1.00e+00 60 F IExCor= 4235 DFT=T Ex+Corr=M06 ExCW=0 ScaHFX= 0.270000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 PCM SMD-Coulomb. Total charges None On-the-fly selection Acetonitrile 35.688000 1.806874 0.000000 1.097468 0.000000 1.342973 2.088030 0.000000 2.128343 3.079605 1.095079 0.000000 2.460906 2.634433 1.475098 2.201715 0.000000 3.415349 3.731045 2.192427 2.443797 1.116375 0.000000 2.877776 2.551387 2.386876 3.316689 1.212907 2.019686 0.000000 1.487444 2.212522 2.520299 2.794319 3.870532 4.711808 4.365008 0.000000 2.159345 3.122558 2.691146 2.508261 4.161497 4.796411 4.901804 1.099169 0.000000 2.134628 2.559292 3.237372 3.565562 4.484342 5.367477 4.848888 1.102552 1.791986 0.000000 2.134591 2.560771 3.235565 3.562477 4.483031 5.364619 4.849603 1.102578 1.791963 1.762935 0.000000 C4H6O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 64.04220000000001 AuxInfo=1/0/N:8,1,3,5,7/CRV:2.3,3.3,4.3,5.1/rA:11nC3HC3HC3HO1CHHH/rB:s1;s1;s3;s3;s5;s5;s1;s8;s8;s8;/rC:-.8399,-.2964,.0004;-.4623,-1.3268,.0021;.0688,.6925,-.0004;-.2357,1.7444,-.0015;1.5169,.4118,.0005;2.1704,1.3169,.0022;2.01,-.6964,-.0006;-2.3168,-.1202,-.0001;-2.611,.9388,-.0041;-2.7579,-.6179,-.8796;-2.7576,-.611,.8833; 19.0986393 2.6128502 2.3316239 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= 269 269 269 269 269 MxSgAt= 11 MxSgA2= 11. 1 Closed 1 1 1 -231.162581373693 -231.169212841514 -0.006631467821 -231.168255442580 0.000957398933 -231.169742319596 -0.001486877015 -231.169771136807 -0.000028817211 -231.169773556310 -0.000002419503 -231.169773593041 -0.000000036731 -231.169773604974 -0.000000011934 -231.169773605894 -0.000000000919 -231.169773606083 -0.000000000190 -231.169773606084 -0.000000000000 -231.169773606 11 2.299719929231e+02 -8.496747850257e+02 2.333812300496e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 7527202816 LenX= 7115762286 LenY= 7115688945 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. PT148S 2024-02-27T12:49:59.000 -19.19768 -10.32057 -10.26291 -10.23480 -10.23359 -1.06113 -0.81321 -0.72343 -0.62461 -0.54061 -0.50146 -0.46563 -0.42628 -0.42079 -0.40773 -0.39864 -0.36549 -0.27994 -0.27004 -0.05562 0.05935 0.07066 0.07429 0.09838 0.11417 0.11675 0.13631 0.14391 0.17153 0.20867 0.21166 0.23383 0.23895 0.25745 0.26729 0.29671 0.29851 0.31647 0.33211 0.34767 0.36058 0.37329 0.39696 0.41900 0.42326 0.42455 0.43303 0.46172 0.48198 0.50315 0.51005 0.54183 0.55122 0.56302 0.60746 0.63165 0.63448 0.64844 0.65034 0.74031 0.77329 0.77499 0.84381 0.85128 0.86369 0.88044 0.91531 0.93531 0.94011 0.95589 0.97351 0.98100 0.99646 1.04032 1.08249 1.10018 1.11828 1.12913 1.14329 1.19992 1.21453 1.25633 1.26458 1.26590 1.29857 1.33310 1.35856 1.36346 1.38594 1.39143 1.41055 1.41096 1.42103 1.43459 1.46575 1.53444 1.53766 1.61819 1.65134 1.65601 1.68909 1.79541 1.79636 1.88799 1.91903 1.96723 2.02038 2.03171 2.03528 2.07002 2.11545 2.13453 2.27831 2.33959 2.38905 2.39740 2.44415 2.47556 2.48243 2.52498 2.55607 2.63398 2.65496 2.66777 2.67032 2.68792 2.72478 2.74118 2.76459 2.77100 2.78414 2.79295 2.79450 2.87156 2.91315 2.91877 2.92786 2.94392 2.94785 3.00377 3.01813 3.04759 3.05623 3.06968 3.09241 3.09828 3.16216 3.18855 3.24326 3.24429 3.26697 3.30467 3.31527 3.32688 3.35452 3.41681 3.42789 3.44445 3.46569 3.48397 3.49420 3.50052 3.52989 3.60071 3.61164 3.67944 3.68738 3.69566 3.73767 3.76940 3.80235 3.80557 3.81232 3.85458 3.86556 3.87040 3.91826 3.95722 3.98590 3.99787 4.05786 4.08340 4.08375 4.12326 4.15549 4.19015 4.19975 4.25709 4.28541 4.29005 4.33632 4.35286 4.37839 4.42557 4.46319 4.50581 4.54537 4.58455 4.60312 4.64262 4.66167 4.70933 4.71840 4.77982 4.80954 4.82818 4.89504 5.02890 5.03815 5.06409 5.10015 5.12168 5.14409 5.17845 5.22642 5.23683 5.24128 5.28539 5.39262 5.44968 5.53722 5.55825 5.62449 5.65657 5.79376 5.89965 6.12111 6.35953 6.42968 6.59735 6.83450 6.86566 7.08082 7.12125 22.67337 23.22293 23.40194 23.55028 43.81850 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 C H C H C H O C H H H -0.142725 0.219225 -0.327229 0.215520 0.198087 0.170630 -0.451958 -0.352610 0.150678 0.160170 0.160212 -0.00000 -3.5429 2.0575 0.0038 4.0970 -32.0624 -29.1244 -31.0072 5.5413 0.0032 -0.0045 -1.3310 1.6070 -0.2759 5.5413 0.0032 -0.0045 -15.7260 1.1947 0.0089 -1.3288 8.1766 0.0131 1.3145 -2.0515 -0.0062 0.0007 -557.5604 -99.5073 -38.9474 21.7211 0.0004 -1.3889 -0.0097 -0.0293 -0.0013 -107.4875 -92.4356 -24.7605 0.0027 0.0279 1.2194 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-NODO01 FUNES 2024-02-27T00:00:00.000 0 coments 0 1 Version=ES64L-G16RevC.02 State=1-A HF=-231.1697736 RMSD=4.623e-09 Dipole=-1.4905666,0.5412241,-0.288949 Quadrupole=-2.0923097,2.2283468,-0.1360372,3.4214748,-1.2427551,-0.5154133 PG=C01 [X(C4H6O1)] 0 -1.7363380163 -0.218800833 0.1261547321 0 -1.2180053543 -1.126743388 0.4599329983 0 -0.9791557088 0.8530522394 -0.1591208826 0 -1.4284107299 1.7928313259 -0.4970312804 0 0.4900061147 0.8177939841 -0.0317070379 0 1.0069539967 1.7715044589 -0.2953254739 0 1.1335091671 -0.1458153741 0.326766838 0 -3.2192029341 -0.2862231703 0.0309963276 0 -3.6591046411 0.6610151708 -0.3116374969 0 -3.5187590341 -1.0910848815 -0.6604407396 0 -3.65068681 -0.5475377723 1.0114120553 Gaussian 16 27-Feb-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 27 C1[X(C4H6O)] RPBE1PBE def2TZVPP SP #p PBE1PBE/Def2TZVPP EmpiricalDispersion=GD3BJ scrf(smd,solvent=acetonitrile) scf=(XQC) geom=allcheck guess=read 0 0 0 0 0 0 0 0 0 0 0 64.04220000000001 AuxInfo=1/0/N:8,1,3,5,7/CRV:2.3,3.3,4.3,5.1/rA:11nC3HC3HC3HO1CHHH/rB:s1;s1;s3;s3;s5;s5;s1;s8;s8;s8;/rC:-1.7363,-.2188,.1262;-1.218,-1.1267,.4599;-.9792,.8531,-.1591;-1.4284,1.7928,-.497;.49,.8178,-.0317;1.007,1.7715,-.2953;1.1335,-.1458,.3268;-3.2192,-.2862,.031;-3.6591,.661,-.3116;-3.5188,-1.0911,-.6604;-3.6507,-.5475,1.0114; chk=aldehyde.chk Mem=57428MB NProc=24 #p PBE1PBE/Def2TZVPP EmpiricalDispersion=GD3BJ scrf(smd,solvent=aceton 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,25=1,30=1,70=32201,72=2,74=-13,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6,53=2/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 1 12 1 12 1 16 12 1 1 1 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 0 1 0 1 0 1 0 0 1 1 1 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "aldehyde.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 270 A 239 A 239 357 270 19 19 155.1527190960 11 11 11 1.00e+00 60 F IExCor= 1009 DFT=T Ex+Corr=PBE1PBE ExCW=0 ScaHFX= 0.250000 ScaDFX= 0.750000 0.750000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0061945486 PCM SMD-Coulomb. Total charges None On-the-fly selection Acetonitrile 35.688000 1.806874 0.000000 1.097468 0.000000 1.342973 2.088030 0.000000 2.128343 3.079605 1.095079 0.000000 2.460906 2.634433 1.475098 2.201715 0.000000 3.415349 3.731045 2.192427 2.443797 1.116375 0.000000 2.877776 2.551387 2.386876 3.316689 1.212907 2.019686 0.000000 1.487444 2.212522 2.520299 2.794319 3.870532 4.711808 4.365008 0.000000 2.159345 3.122558 2.691146 2.508261 4.161497 4.796411 4.901804 1.099169 0.000000 2.134628 2.559292 3.237372 3.565562 4.484342 5.367477 4.848888 1.102552 1.791986 0.000000 2.134591 2.560771 3.235565 3.562477 4.483031 5.364619 4.849603 1.102578 1.791963 1.762935 0.000000 C4H6O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 64.04220000000001 AuxInfo=1/0/N:8,1,3,5,7/CRV:2.3,3.3,4.3,5.1/rA:11nC3HC3HC3HO1CHHH/rB:s1;s1;s3;s3;s5;s5;s1;s8;s8;s8;/rC:-.8399,-.2964,.0004;-.4623,-1.3268,.0021;.0688,.6925,-.0004;-.2357,1.7444,-.0015;1.5169,.4118,.0005;2.1704,1.3169,.0022;2.01,-.6964,-.0006;-2.3168,-.1202,-.0001;-2.611,.9388,-.0041;-2.7579,-.6179,-.8796;-2.7576,-.611,.8833; 19.0986393 2.6128502 2.3316239 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= 269 269 269 269 269 MxSgAt= 11 MxSgA2= 11. 1 Closed 1 1 1 -231.057135920963 -231.061270043501 -0.004134122538 -231.060228510269 0.001041533231 -231.061795832125 -0.001567321856 -231.061837929793 -0.000042097668 -231.061838415383 -0.000000485590 -231.061838479599 -0.000000064216 -231.061838484598 -0.000000004999 -231.061838484877 -0.000000000279 -231.061838484897 -0.000000000020 -231.061838485 10 2.298596759156e+02 -8.494528046499e+02 2.333856963511e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 7527202816 LenX= 7115762286 LenY= 7115688945 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. PT115.600S 2024-02-27T12:50:07.000 -19.19559 -10.30335 -10.24892 -10.22263 -10.21841 -1.06965 -0.82673 -0.73333 -0.63326 -0.54694 -0.50425 -0.46888 -0.42858 -0.42270 -0.40735 -0.39896 -0.36619 -0.27954 -0.26865 -0.05872 0.07085 0.07267 0.08545 0.10792 0.12861 0.13178 0.15032 0.15311 0.18283 0.20853 0.21766 0.23855 0.24632 0.27039 0.28786 0.30559 0.31089 0.33008 0.35001 0.35917 0.38330 0.41252 0.44013 0.45880 0.46058 0.46357 0.46965 0.48675 0.51234 0.51540 0.53459 0.56385 0.57130 0.59077 0.63803 0.65193 0.66290 0.66491 0.68161 0.77669 0.79496 0.80505 0.86914 0.88929 0.89233 0.91064 0.94206 0.96606 0.97223 0.98687 1.01103 1.01355 1.03329 1.07591 1.12606 1.12847 1.15652 1.15742 1.17501 1.24371 1.25631 1.29676 1.30431 1.31929 1.33055 1.39079 1.42616 1.43564 1.44359 1.44721 1.46112 1.48027 1.48317 1.49698 1.51607 1.56624 1.57797 1.65595 1.67851 1.68870 1.73360 1.80857 1.83865 1.93151 1.95690 1.97861 2.04520 2.06147 2.07484 2.10180 2.15450 2.18580 2.30692 2.39820 2.43897 2.46173 2.51925 2.52330 2.55016 2.59561 2.63450 2.69648 2.70808 2.71846 2.72755 2.75176 2.77356 2.80665 2.82262 2.84383 2.84692 2.86039 2.88164 2.93923 2.96669 2.97656 2.98517 3.00373 3.04146 3.06209 3.06602 3.09821 3.10226 3.12338 3.14480 3.16364 3.20320 3.25980 3.28674 3.29127 3.31816 3.34485 3.36171 3.38596 3.43403 3.45916 3.49266 3.49761 3.53123 3.53270 3.56356 3.57115 3.59985 3.63162 3.67315 3.73435 3.73849 3.79425 3.79692 3.82549 3.86250 3.86372 3.89031 3.90376 3.93004 3.93617 3.97747 4.02342 4.03107 4.04984 4.10209 4.12903 4.14008 4.17575 4.20504 4.24391 4.26094 4.31578 4.33994 4.35078 4.39594 4.43368 4.45375 4.49257 4.58526 4.58717 4.65007 4.68392 4.70166 4.73775 4.77138 4.82464 4.82652 4.86185 4.91874 4.94695 5.00976 5.13007 5.15908 5.16736 5.22870 5.24023 5.26353 5.28164 5.33950 5.33976 5.40337 5.44567 5.50140 5.56686 5.63596 5.63752 5.67987 5.72540 5.86367 6.01041 6.14121 6.39100 6.41277 6.55997 6.81712 6.89194 7.08871 7.13221 22.77498 23.32917 23.50597 23.65301 43.93745 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 C H C H C H O C H H H -0.044494 0.112098 -0.191990 0.126688 0.171729 0.077553 -0.359914 -0.205986 0.098272 0.107995 0.108050 -0.00000 -3.5437 2.1160 0.0038 4.1274 -31.9500 -28.8411 -31.1770 5.5772 0.0036 -0.0046 -1.2939 1.8149 -0.5210 5.5772 0.0036 -0.0046 -15.7474 1.6501 0.0092 -1.2854 8.4756 0.0134 1.0749 -2.1109 -0.0066 0.0014 -559.0416 -98.8399 -39.3021 22.5743 0.0027 -1.2124 -0.0099 -0.0308 -0.0013 -106.8938 -92.7172 -24.8992 0.0045 0.0308 1.3305 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-NODO01 FUNES 2024-02-27T00:00:00.000 0 coments 0 1 Version=ES64L-G16RevC.02 State=1-A HF=-231.0618385 RMSD=5.149e-09 Dipole=-1.4941376,0.562784,-0.2961412 Quadrupole=-2.0708279,2.3564442,-0.2856163,3.4335854,-1.2303931,-0.6140142 PG=C01 [X(C4H6O1)] 0 -1.7363380163 -0.218800833 0.1261547321 0 -1.2180053543 -1.126743388 0.4599329983 0 -0.9791557088 0.8530522394 -0.1591208826 0 -1.4284107299 1.7928313259 -0.4970312804 0 0.4900061147 0.8177939841 -0.0317070379 0 1.0069539967 1.7715044589 -0.2953254739 0 1.1335091671 -0.1458153741 0.326766838 0 -3.2192029341 -0.2862231703 0.0309963276 0 -3.6591046411 0.6610151708 -0.3116374969 0 -3.5187590341 -1.0910848815 -0.6604407396 0 -3.65068681 -0.5475377723 1.0114120553