Gaussian 16 GINC-KIMIK2169 LMORAN ch3hcooo-nh2-ts_6311+Gd AM64L-G16RevA.03 26-May-2020 Gaussian 16 25-Dec-2016 AM64L-G16RevA.03 12 12 (5D, 7F) 6-311+G(d) RB3LYP 6-311+G(d) FTS #p opt=(calcfc,ts,noeigentest,maxstep=4) freq=noraman b3lyp/6-311+g(d) scrf=(smd,solvent=water) nosymm empiricaldispersion=gd3 86.02629999999999 -1 1 AuxInfo=1/0/N:7,9,5,6;1;10/CRV:1.3,2.1,3.1;1.3;1.2/rA:12C3HHHO1OC3HO1N2HH/rB:s1;s1;s1;;s5;s6;s7;s7;;s10;s10;/rC:;;;;;;;;;;;; g16 /mnt/data/applications/G16/g16/l1.exe "/scratch/Gau-25425.inp" -scrdir="/scratch/" mem=16000MB nprocshared=12 #p opt=(calcfc,ts,noeigentest,maxstep=4) freq=noraman b3lyp/6-311+g(d) 1/5=1,8=4,10=4,11=1,18=20,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=4,6=6,7=11,11=2,25=1,30=1,70=32201,71=2,72=1,74=-5,124=31,140=1/1,2,3 4//1 5/5=2,38=5,53=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10 10/6=1,13=1,31=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,18=20,25=1,30=1/1,2,3,16 1/5=1,8=4,10=4,11=1,18=20,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=4,6=6,7=11,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7/30=1/1,2,3,16 1/5=1,8=4,11=1,18=20,26=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 ch3hcooo-nh2-ts_6311+Gd 1 2 3 4 5 6 7 8 9 10 11 12 12 1 1 1 16 16 12 1 16 14 1 1 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 12.0000000 1.0078250 15.9949146 14.0030740 1.0078250 1.0078250 0 1 1 1 0 0 0 1 0 2 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /mnt/data/applications/G16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 1 1 1 1 1 5 6 7 7 10 10 2 3 4 5 10 6 7 8 9 11 12 1.0752 1.0749 1.0774 1.8887 1.9 1.4466 1.3353 1.0985 1.2116 1.0 1.0 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 2 2 2 2 3 3 3 4 4 1 5 6 6 8 1 1 11 1 1 1 1 1 1 1 1 1 5 6 7 7 7 10 10 10 3 4 5 10 4 5 10 5 10 6 7 8 9 9 11 12 12 120.146 119.7723 93.1769 89.5936 119.8299 92.5731 89.9986 89.2405 85.3982 106.2882 114.2628 107.9586 127.1517 124.8891 120.0 120.0 120.0 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 A18 A19 5 5 1 1 10 10 2 2 -1 -2 182.7705 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 184.5942 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 2 3 4 6 6 2 2 3 3 4 4 1 5 5 6 1 1 1 5 5 1 1 1 1 1 1 5 6 6 7 5 5 5 10 10 10 10 10 10 10 10 6 7 7 8 6 6 6 11 12 11 12 11 12 11 12 7 8 9 9 -64.1904 56.206 176.0326 -55.4981 126.8332 9.8438 -170.1562 -110.303 69.697 129.7607 -50.2393 91.338 179.742 0.036 -179.7144 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 0.10000e-02 0.10000e-05 F 12 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 7.15D-04 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Berny optimization. saddle point Step number 47 out of a maximum of 55 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.06050 0.00017 0.00232 0.01295 0.02414 0.02792 0.03389 0.04093 0.04293 0.05452 0.05668 0.06620 0.07384 0.08409 0.09713 0.11680 0.13063 0.13604 0.15381 0.20642 0.25226 0.30115 0.33713 0.36677 0.37353 0.37463 0.42593 0.48342 0.49900 0.80768 1.974201011e-11 0.00000000e+00 Linear search 1 2 0.00031947 0.00000012 0.00000013 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 2.03302 2.03366 2.03750 3.34460 4.31432 2.73949 2.52965 2.07572 2.28667 1.93646 1.93630 2.07542 2.06916 1.71544 1.44867 2.07663 1.70526 1.48684 1.62055 1.44758 1.87808 1.98829 1.88162 2.21882 2.18273 1.73570 1.74386 1.80743 3.16411 3.21398 -1.09173 1.01744 3.10756 0.06723 1.91805 1.14741 2.99197 -0.94601 0.89854 -3.04085 -1.19630 1.59450 3.13845 0.00346 -3.13516 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -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 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00002 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00003 0.00000 -0.00000 0.00001 0.00001 0.00001 0.00001 -0.00003 -0.00007 -0.00002 0.00000 0.00001 -0.00002 0.00006 0.00008 -0.00001 -0.00000 0.00002 0.00005 0.00007 0.00008 0.00095 0.00097 0.00088 0.00091 0.00087 0.00089 0.00086 0.00088 -0.00015 -0.00001 -0.00002 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00002 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00003 0.00000 -0.00000 0.00001 0.00001 0.00001 0.00001 -0.00003 -0.00007 -0.00002 0.00000 0.00001 -0.00002 0.00006 0.00008 -0.00001 -0.00000 0.00002 0.00005 0.00007 0.00008 0.00095 0.00097 0.00088 0.00091 0.00087 0.00089 0.00086 0.00088 -0.00015 -0.00001 -0.00002 -0.00001 2.03301 2.03366 2.03750 3.34459 4.31434 2.73949 2.52965 2.07572 2.28667 1.93646 1.93630 2.07543 2.06913 1.71544 1.44866 2.07664 1.70527 1.48685 1.62056 1.44755 1.87802 1.98828 1.88162 2.21884 2.18271 1.73576 1.74394 1.80742 3.16411 3.21400 -1.09167 1.01751 3.10764 0.06817 1.91902 1.14830 2.99287 -0.94514 0.89944 -3.04000 -1.19542 1.59435 3.13844 0.00343 -3.13517 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000002 0.001433 0.000319 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.431856e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 1 1 1 1 1 5 6 7 7 10 10 2 3 4 5 10 6 7 8 9 11 12 1.0758 1.0762 1.0782 1.7699 2.283 1.4497 1.3386 1.0984 1.2101 1.0247 1.0246 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 2 3 3 3 4 4 1 5 6 6 8 1 1 11 1 1 1 1 1 1 1 1 1 5 6 7 7 7 10 10 10 3 4 5 10 4 5 10 5 10 6 7 8 9 9 11 12 12 118.9129 118.5539 98.2876 83.0024 118.9822 97.7043 85.1897 92.8507 82.94 107.6062 113.9209 107.8086 127.1291 125.0611 99.4483 99.9159 103.5582 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A18 5 1 10 2 -1 181.29 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 2 3 4 6 6 2 2 3 3 4 4 1 5 5 1 1 1 5 5 1 1 1 1 1 1 5 6 6 5 5 5 10 10 10 10 10 10 10 10 6 7 7 6 6 6 11 12 11 12 11 12 11 12 7 8 9 -62.5513 58.295 178.0501 3.8518 109.8962 65.7419 171.4272 -54.2024 51.4828 -174.2281 -68.5428 91.3582 179.8199 0.198 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3 -0.0065343688 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 86.02629999999999 AuxInfo=1/0/N:7,9,5,6;1;10/CRV:1.3,2.1,3.1;1.3;1.2/rA:12C3HHHO1OC3HO1N2HH/rB:s1;s1;s1;;s5;s6;s7;s7;;s10;s10;/rC:;;;;;;;;;;;; 0.000000 1.075194 0.000000 1.074937 1.863435 0.000000 1.077364 1.862027 1.862348 0.000000 1.888720 2.224497 2.214734 2.161950 0.000000 2.681905 2.706300 2.628845 3.357430 1.446625 0.000000 3.353735 2.926315 3.540589 4.076566 2.337360 1.335291 0.000000 4.204916 3.779936 4.187190 5.027607 3.276193 1.973376 1.098495 0.000000 3.531358 2.870677 4.039434 4.097863 2.684794 2.281479 1.211614 2.048727 0.000000 1.900000 2.176479 2.182978 2.107666 3.784572 4.469281 4.993749 5.736142 5.047049 0.000000 2.551470 2.407199 2.882950 2.906108 4.393636 4.912425 5.207792 5.885256 5.151217 1.000000 0.000000 2.551470 3.076404 2.649403 2.462960 4.347740 5.142404 5.818868 6.563687 5.929051 1.000000 1.732051 0.000000 6.5650565 1.5022991 1.3543179 -10.19243 -1.13142 -1.04390 -0.87037 -0.77196 -0.66055 -0.59466 -0.52173 -0.48561 -0.46590 -0.45139 -0.41457 -0.40973 -0.38559 -0.36713 -0.30547 -0.29954 -0.25661 -0.21487 -0.18374 -0.00723 0.01337 0.01629 0.03638 0.04719 0.05279 0.06568 0.07803 0.07880 0.11424 0.11912 0.12602 0.13135 0.14388 0.15640 0.16827 0.18778 0.19675 0.20387 0.20752 0.21621 0.23355 0.24867 0.25791 0.26487 0.27237 0.28332 0.28534 0.29514 0.31328 0.32414 0.33968 0.36192 0.41038 0.43786 0.45389 0.49033 0.55375 0.55638 0.57089 0.60055 0.63860 0.65367 0.66118 0.69321 0.70449 0.80008 0.80938 0.82811 0.83634 0.88923 0.96772 1.01977 1.04733 1.07486 1.10022 1.10500 1.12055 1.13824 1.17772 1.22404 1.27836 1.29515 1.36228 1.41409 1.44334 1.45159 1.51082 1.54432 1.62794 1.63897 1.66406 1.71425 1.80108 1.92845 1.99406 2.08645 2.10657 2.14442 2.30670 2.36617 2.43266 2.43518 2.53265 2.54884 2.61033 2.67295 2.72842 2.73604 2.82660 2.85512 2.87015 2.89493 2.94949 2.99178 3.09649 3.13529 3.16152 3.18377 3.22423 3.27815 3.28355 3.35490 3.57060 3.70445 3.81400 3.87974 3.99565 4.08105 4.15369 4.87280 4.94869 4.98552 5.00583 5.11595 5.13604 5.33467 5.62038 5.84157 23.47545 23.76079 35.42304 49.81807 49.89143 49.92345 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 C H H H O O C H O N H H -0.653641 0.258477 0.271641 0.262626 -0.446137 -0.055946 0.028483 0.264279 -0.445173 -1.121820 0.319084 0.318126 -1.00000 0.7424 -1.4649 4.0287 4.3506 -56.5867 -45.3500 -43.3042 -2.3167 6.8847 -2.6856 -8.1731 3.0636 5.1095 -2.3167 6.8847 -2.6856 0.6040 -12.9575 15.0084 -28.9602 7.5108 23.4240 -3.2977 -2.8187 7.9406 -4.4860 -1002.8206 -201.6371 -112.8118 17.5949 6.5387 32.9069 -1.8771 -28.9285 -5.6046 -196.0381 -197.1384 -51.1127 -24.2272 -0.9783 -0.5034 0 0 0 0 0 0 0 0 0 0 0 0 86.02629999999999 AuxInfo=1/0/N:1,7,9,5,6;10/CRV:2.3,3.1;1.2/rA:12CHHHOOC3HO1N2HH/rB:s1;s1;s1;s1;s5;s6;s7;s7;;s10;s10;/rC:;;;;;;;;;;;; 0.000000 1.075827 0.000000 1.076165 1.853389 0.000000 1.078198 1.851702 1.856093 0.000000 1.769884 2.199730 2.191189 2.117738 0.000000 2.605031 2.696731 2.651916 3.340624 1.449674 0.000000 3.291027 2.926761 3.575249 4.050849 2.338208 1.338636 0.000000 4.156259 3.783079 4.235853 5.012020 3.277154 1.974304 1.098422 0.000000 3.467158 2.875086 4.060242 4.054748 2.681182 2.282906 1.210053 2.048858 0.000000 2.283039 2.402335 2.440970 2.402017 4.050105 4.745509 5.247329 5.986896 5.271172 0.000000 2.651498 2.580382 2.545200 3.113765 4.368331 4.760949 5.188322 5.771063 5.325094 1.024733 0.000000 2.658540 3.116411 2.536521 2.605443 4.340414 5.105101 5.815249 6.537350 5.969422 1.024646 1.610056 0.000000 6.3525683 1.4139074 1.2828183 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= 156 156 156 156 156 MxSgAt= 12 MxSgA2= 12. 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 12 12 12 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0065384675 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 12 12 12 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0065413965 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 12 12 12 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0065430533 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 12 12 12 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0065433587 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 12 12 12 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0065424435 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 12 12 12 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0065406973 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 12 12 12 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0065388711 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 12 12 12 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0065381205 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 12 12 12 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0065405217 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 12 12 12 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0065484487 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 12 12 12 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0065616317 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 12 12 12 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0065714088 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 12 12 12 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0065644710 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 12 12 12 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0065484482 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 12 12 12 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0065274665 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 12 12 12 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0065107097 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 12 12 12 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0065123964 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 12 12 12 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0065199417 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 12 12 12 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0065289472 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 12 12 12 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0065382533 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 12 12 12 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0065487207 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 12 12 12 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0065611231 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 12 12 12 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0065747891 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 12 12 12 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0065894066 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 12 12 12 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0066045180 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 12 12 12 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0066206785 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 12 12 12 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0066372043 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 12 12 12 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0066553181 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 12 12 12 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0066751717 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 12 12 12 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0066951590 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 12 12 12 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0067166758 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 12 12 12 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0067397119 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 12 12 12 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0067680905 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 12 12 12 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0067897222 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 12 12 12 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0068063007 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 12 12 12 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0068041718 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 12 12 12 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0068045162 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 12 12 12 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0068016336 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 12 12 12 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0067931687 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 12 12 12 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0067981054 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 12 12 12 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0068057389 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 12 12 12 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0068001083 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 12 12 12 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0068148804 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 12 12 12 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0068016965 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 12 12 12 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0068039248 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 12 12 12 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0068019961 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 7.09D-04 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 156 156 156 156 156 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 1 1 -360.035444856463 -360.040528641912 -0.005083785449 -360.292556568845 -0.252027926933 -360.308075442334 -0.015518873489 -360.311503840232 -0.003428397897 -360.311762371140 -0.000258530909 -360.311788116405 -0.000025745264 -360.311795569341 -0.000007452937 -360.311795996928 -0.000000427587 -360.311796074331 -0.000000077403 -360.311796080407 -0.000000006076 -360.311796081895 -0.000000001488 -360.311796081911 -0.000000000016 -360.311796082 13 3.592046208531e+02 -1.324485477129e+03 3.715580369248e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2097152000 LenX= 2032966633 LenY= 2032941856 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. Using compressed storage, NAtomX= 12. Will process 13 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. 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. 3661 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=75904160. 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 2097152000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 33 vectors produced by pass 0 Test12= 8.01D-15 2.56D-09 XBig12= 1.61D-01 1.39D-01. AX will form 33 AO Fock derivatives at one time. 33 vectors produced by pass 1 Test12= 8.01D-15 2.56D-09 XBig12= 7.28D-03 1.77D-02. 33 vectors produced by pass 2 Test12= 8.01D-15 2.56D-09 XBig12= 2.60D-04 3.93D-03. 33 vectors produced by pass 3 Test12= 8.01D-15 2.56D-09 XBig12= 1.40D-06 1.81D-04. 33 vectors produced by pass 4 Test12= 8.01D-15 2.56D-09 XBig12= 2.89D-09 8.36D-06. 31 vectors produced by pass 5 Test12= 8.01D-15 2.56D-09 XBig12= 6.23D-12 4.48D-07. 7 vectors produced by pass 6 Test12= 8.01D-15 2.56D-09 XBig12= 1.30D-14 2.21D-08. InvSVY: IOpt=1 It= 1 EMax= 1.11D-15 Solved reduced A of dimension 203 with 33 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 103.255 0.845 77.313 4.535 4.218 81.642 2.92101132e-01 -5.76318675e-01 1.58502024e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 1 2 3 4 5 6 7 8 9 10 11 12 6 1 1 1 8 8 6 1 8 7 1 1 -0.067449030 -0.017028613 0.002311126 0.007716027 0.001675862 -0.000151333 0.009785422 0.002218810 -0.001122744 0.013927116 0.004746051 -0.001119988 0.021850653 0.009838121 -0.003100938 0.005410268 -0.002867587 -0.000014064 -0.002368294 0.005048015 0.004637503 0.000124119 -0.000709350 -0.000051617 0.000874410 -0.002206360 -0.003206211 0.033786382 0.006633568 0.000214304 -0.011036808 -0.007546718 0.001219811 -0.012620265 0.000198201 0.000384150 0.067449030 0.014378222 (Enter /mnt/data/applications/G16/g16/l716.exe) Closed 1 1 1 -360.315515577925 -360.315532806816 -0.000017228890 -360.315533007364 -0.000000200548 -360.315533004720 0.000000002644 -360.315533014206 -0.000000009486 -360.315533014279 -0.000000000072 -360.315533014331 -0.000000000052 -360.315533014328 0.000000000003 -360.315533014 8 3.590686320178e+02 -1.317849280544e+03 3.677663800813e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2097152000 LenX= 2032966633 LenY= 2032941856 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. (Enter /mnt/data/applications/G16/g16/l716.exe) PT13058.100S 2020-05-26T19:04:48.000+02:00 Mulliken charges with hydrogens summed into heavy atoms: 1 1 5 6 7 9 10 C O O C O N 0.139103 -0.446137 -0.055946 0.292762 -0.445173 -0.484609 -1.00000 -10.20410 -1.14445 -1.05343 -0.89648 -0.74747 -0.67582 -0.60378 -0.53074 -0.49505 -0.47401 -0.43483 -0.42207 -0.40284 -0.38222 -0.37532 -0.30733 -0.30108 -0.27805 -0.24041 -0.17226 -0.01428 -0.00150 0.01497 0.03451 0.04273 0.04881 0.06526 0.07353 0.07994 0.09627 0.11691 0.12028 0.12721 0.13564 0.14566 0.16651 0.18312 0.18883 0.19665 0.20883 0.21252 0.22713 0.23655 0.25889 0.26343 0.27369 0.28253 0.28539 0.29051 0.31724 0.32934 0.33288 0.35741 0.40894 0.43502 0.45137 0.48341 0.53062 0.55100 0.56369 0.58891 0.63187 0.65102 0.65589 0.67891 0.70069 0.79114 0.80895 0.85227 0.86912 0.90015 0.94314 1.00905 1.03143 1.06945 1.09267 1.09693 1.11633 1.13143 1.17535 1.20525 1.25337 1.28300 1.35867 1.37837 1.44409 1.48273 1.53123 1.54749 1.61676 1.61922 1.63737 1.73947 1.79818 1.93498 2.02780 2.04866 2.06089 2.10923 2.18155 2.36201 2.42265 2.44178 2.51880 2.53206 2.60234 2.62351 2.67818 2.71726 2.78698 2.81832 2.86320 2.87570 2.93266 2.97696 3.05835 3.11939 3.14708 3.16863 3.22493 3.26946 3.34875 3.44827 3.56223 3.69828 3.79401 3.95324 3.99045 4.01538 4.07880 4.85633 4.93880 4.97171 4.99596 5.10167 5.12305 5.32012 5.60234 5.82457 23.46282 23.75247 35.41116 49.80627 49.86295 49.91644 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 C H H H O O C H O N H H -0.622158 0.281655 0.282135 0.281049 -0.329984 -0.047471 0.032362 0.274836 -0.425628 -1.317076 0.294130 0.296150 -1.00000 2.25668893e+00 3.27226825e-01 2.63542025e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.7359 0.8317 6.6986 8.8580 -73.0781 -46.0057 -43.7430 -9.1920 -3.6143 -6.0725 -18.8025 8.2699 10.5326 -9.1920 -3.6143 -6.0725 79.8883 -6.0916 22.9936 -14.1965 30.7961 61.4985 3.5318 0.8996 10.9445 2.5282 -1373.6216 -198.0613 -129.7375 -79.3988 -129.2469 2.2268 -12.0180 -64.2312 -15.9512 -233.3150 -229.1633 -52.9678 -53.8807 -17.4959 -12.4736 0 -360.315533 5.94E-9 7.531E-6 -13.9791755,6.1484432,7.8307323,-6.8339992,-2.6871228,-4.5147269 C01 [X(C2H6N1O3)] 2.9986131 0.4558712 2.4652656 -0.000001167 -0.000001614 0.000009254 0.000002966 0.000007807 -0.000009037 -0.000001857 -0.000009638 0.000008211 0.000000435 0.000011833 0.000010726 0.000003079 0.000008571 0.000012352 -0.000004712 -0.000007770 0.000013434 -0.000003272 0.000001331 -0.000006266 -0.000000568 -0.000013332 -0.000006368 0.000003407 0.000009385 -0.000006593 0.000002144 0.000005052 -0.000007634 0.000000255 -0.000006420 -0.000017666 -0.000000709 -0.000005207 -0.000000414 86.02629999999999 AuxInfo=1/0/N:1,7,9,5,6;10/CRV:2.3,3.1;1.2/rA:12CHHHOOC3HO1N2HH/rB:s1;s1;s1;s1;s5;s6;s7;s7;;s10;s10;/rC:;;;;;;;;;;;; Gaussian 16 GINC-KIMIK2169 LMORAN ch3hcooo-nh2-ts_6311+Gd AM64L-G16RevA.03 RB3LYP 6-311+G(d) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d) Freq 0 0 0 0 0 0 0 0 0 0 0 0 86.02629999999999 AuxInfo=1/0/N:1,7,9,5,6;10/CRV:2.3,3.1;1.2/rA:12CHHHOOC3HO1N2HH/rB:s1;s1;s1;s1;s5;s6;s7;s7;;s10;s10;/rC:;;;;;;;;;;;; ch3hcooo-nh2-ts_6311+Gd Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 12 1 1 1 16 16 12 1 16 14 1 1 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 12.0000000 1.0078250 15.9949146 14.0030740 1.0078250 1.0078250 0 1 1 1 0 0 0 1 0 2 1 1 3.6000000 1.0000000 1.0000000 1.0000000 5.6000000 5.6000000 3.6000000 1.0000000 5.6000000 4.5500000 1.0000000 1.0000000 (Enter /mnt/data/applications/G16/g16/l101.exe) Structure from the checkpoint file: "/scratch/Gau-25426.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 1 1 1 1 1 5 6 7 7 10 10 2 3 4 5 10 6 7 8 9 11 12 1.0758 1.0762 1.0782 1.7699 2.283 1.4497 1.3386 1.0984 1.2101 1.0247 1.0246 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 2 2 2 2 3 3 3 4 4 1 5 6 6 8 1 1 11 1 1 1 1 1 1 1 1 1 5 6 7 7 7 10 10 10 3 4 5 10 4 5 10 5 10 6 7 8 9 9 11 12 12 118.9129 118.5539 98.2876 83.0024 118.9822 97.7043 85.1897 92.8507 82.94 107.6062 113.9209 107.8086 127.1291 125.0611 99.4483 99.9159 103.5582 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 A18 A19 5 5 1 1 10 10 2 2 -1 -2 181.29 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 184.1473 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 2 3 4 6 6 2 2 3 3 4 4 1 5 5 6 1 1 1 5 5 1 1 1 1 1 1 5 6 6 7 5 5 5 10 10 10 10 10 10 10 10 6 7 7 8 6 6 6 11 12 11 12 11 12 11 12 7 8 9 9 -62.5513 58.295 178.0501 3.8518 109.8962 65.7419 171.4272 -54.2024 51.4828 -174.2281 -68.5428 91.3582 179.8199 0.198 -179.6317 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. saddle point 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. -0.04851 0.00018 0.00196 0.01216 0.01910 0.02230 0.02725 0.04327 0.04475 0.04953 0.05304 0.05695 0.06264 0.06881 0.08753 0.10205 0.13018 0.13436 0.17563 0.20819 0.25110 0.30138 0.33752 0.37196 0.37524 0.37673 0.41158 0.41539 0.42450 0.81608 R4 R5 A6 A3 A7 1 -0.65871 0.61729 0.17614 0.17386 -0.16892 A4 A9 A8 A2 A5 Angle between quadratic step and forces= 85.14 degrees. 1 2 0.00026300 0.00000008 0.00000009 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 2.03302 2.03366 2.03750 3.34460 4.31432 2.73949 2.52965 2.07572 2.28667 1.93646 1.93630 2.07542 2.06916 1.71544 1.44867 2.07663 1.70526 1.48684 1.62055 1.44758 1.87808 1.98829 1.88162 2.21882 2.18273 1.73570 1.74386 1.80743 3.16411 3.21398 -1.09173 1.01744 3.10756 0.06723 1.91805 1.14741 2.99197 -0.94601 0.89854 -3.04085 -1.19630 1.59450 3.13845 0.00346 -3.13516 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -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 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00002 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00003 0.00000 0.00001 0.00001 0.00001 0.00002 0.00001 -0.00005 -0.00005 -0.00001 0.00000 0.00001 -0.00002 0.00007 0.00009 -0.00001 0.00001 0.00004 -0.00003 -0.00002 -0.00000 0.00074 0.00077 0.00076 0.00079 0.00075 0.00078 0.00074 0.00077 -0.00011 -0.00001 -0.00002 -0.00001 -0.00001 -0.00000 -0.00000 -0.00002 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00003 0.00000 0.00001 0.00001 0.00001 0.00002 0.00001 -0.00005 -0.00005 -0.00001 0.00000 0.00001 -0.00002 0.00007 0.00009 -0.00001 0.00001 0.00004 -0.00003 -0.00002 -0.00000 0.00074 0.00077 0.00076 0.00079 0.00075 0.00078 0.00074 0.00077 -0.00011 -0.00001 -0.00002 -0.00001 2.03301 2.03366 2.03750 3.34458 4.31433 2.73949 2.52965 2.07572 2.28667 1.93646 1.93630 2.07543 2.06913 1.71544 1.44867 2.07664 1.70527 1.48686 1.62056 1.44753 1.87804 1.98828 1.88162 2.21883 2.18271 1.73577 1.74395 1.80743 3.16411 3.21401 -1.09176 1.01742 3.10756 0.06797 1.91882 1.14817 2.99276 -0.94526 0.89933 -3.04011 -1.19553 1.59439 3.13844 0.00344 -3.13517 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000002 0.001183 0.000263 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.306552e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 1 1 1 1 1 5 6 7 7 10 10 2 3 4 5 10 6 7 8 9 11 12 1.0758 1.0762 1.0782 1.7699 2.283 1.4497 1.3386 1.0984 1.2101 1.0247 1.0246 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 2 3 3 3 4 4 1 5 6 6 8 1 1 11 1 1 1 1 1 1 1 1 1 5 6 7 7 7 10 10 10 3 4 5 10 4 5 10 5 10 6 7 8 9 9 11 12 12 118.9129 118.5539 98.2876 83.0024 118.9822 97.7043 85.1897 92.8507 82.94 107.6062 113.9209 107.8086 127.1291 125.0611 99.4483 99.9159 103.5582 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A18 5 1 10 2 -1 181.29 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 2 3 4 6 6 2 2 3 3 4 4 1 5 5 1 1 1 5 5 1 1 1 1 1 1 5 6 6 5 5 5 10 10 10 10 10 10 10 10 6 7 7 6 6 6 11 12 11 12 11 12 11 12 7 8 9 -62.5513 58.295 178.0501 3.8518 109.8962 65.7419 171.4272 -54.2024 51.4828 -174.2281 -68.5428 91.3582 179.8199 0.198 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 12 12 12 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0068019961 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.075827 0.000000 1.076165 1.853389 0.000000 1.078198 1.851702 1.856093 0.000000 1.769884 2.199730 2.191189 2.117738 0.000000 2.605031 2.696731 2.651916 3.340624 1.449674 0.000000 3.291027 2.926761 3.575249 4.050849 2.338208 1.338636 0.000000 4.156259 3.783079 4.235853 5.012020 3.277154 1.974304 1.098422 0.000000 3.467158 2.875086 4.060242 4.054748 2.681182 2.282906 1.210053 2.048858 0.000000 2.283039 2.402335 2.440970 2.402017 4.050105 4.745509 5.247329 5.986896 5.271172 0.000000 2.651498 2.580382 2.545200 3.113765 4.368331 4.760949 5.188322 5.771063 5.325094 1.024733 0.000000 2.658540 3.116411 2.536521 2.605443 4.340414 5.105101 5.815249 6.537350 5.969422 1.024646 1.610056 0.000000 6.3525683 1.4139074 1.2828183 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 7.09D-04 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 156 156 156 156 156 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 1 1 -360.315533014328 -360.315533014 1 3.590686325657e+02 -1.317849276590e+03 3.677663755794e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2097152000 LenX= 2032966633 LenY= 2032941856 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. Using compressed storage, NAtomX= 12. Will process 13 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 3661 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=75904160. 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 2097152000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 36 vectors produced by pass 0 Test12= 8.01D-15 2.56D-09 XBig12= 1.34D+02 6.65D+00. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 8.01D-15 2.56D-09 XBig12= 1.31D+01 8.11D-01. 36 vectors produced by pass 2 Test12= 8.01D-15 2.56D-09 XBig12= 2.95D-01 9.98D-02. 36 vectors produced by pass 3 Test12= 8.01D-15 2.56D-09 XBig12= 1.95D-03 7.20D-03. 36 vectors produced by pass 4 Test12= 8.01D-15 2.56D-09 XBig12= 3.98D-06 2.38D-04. 31 vectors produced by pass 5 Test12= 8.01D-15 2.56D-09 XBig12= 4.38D-09 1.12D-05. 5 vectors produced by pass 6 Test12= 8.01D-15 2.56D-09 XBig12= 4.29D-12 2.82D-07. 3 vectors produced by pass 7 Test12= 8.01D-15 2.56D-09 XBig12= 6.72D-15 1.77D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 219 with 39 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 105.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 156.579 15.079 82.098 12.152 4.559 76.896 133.576 12.712 81.848 9.518 5.160 77.853 (Enter /mnt/data/applications/G16/g16/l716.exe) PT1273.200S 2020-05-26T19:06:36.000+02:00 -10.20410 -1.14445 -1.05343 -0.89648 -0.74747 -0.67582 -0.60378 -0.53074 -0.49505 -0.47401 -0.43483 -0.42207 -0.40284 -0.38222 -0.37532 -0.30733 -0.30108 -0.27805 -0.24041 -0.17226 -0.01428 -0.00150 0.01497 0.03451 0.04273 0.04881 0.06526 0.07353 0.07994 0.09627 0.11691 0.12028 0.12721 0.13564 0.14566 0.16651 0.18312 0.18883 0.19665 0.20883 0.21252 0.22713 0.23655 0.25889 0.26343 0.27369 0.28253 0.28539 0.29051 0.31724 0.32934 0.33288 0.35741 0.40894 0.43502 0.45137 0.48341 0.53062 0.55100 0.56369 0.58891 0.63187 0.65102 0.65589 0.67891 0.70069 0.79114 0.80895 0.85227 0.86912 0.90015 0.94314 1.00905 1.03143 1.06945 1.09267 1.09693 1.11633 1.13143 1.17535 1.20525 1.25337 1.28300 1.35867 1.37837 1.44409 1.48273 1.53123 1.54749 1.61676 1.61922 1.63737 1.73947 1.79818 1.93498 2.02780 2.04866 2.06089 2.10923 2.18155 2.36201 2.42265 2.44178 2.51880 2.53206 2.60234 2.62351 2.67818 2.71726 2.78698 2.81832 2.86320 2.87570 2.93266 2.97696 3.05835 3.11939 3.14708 3.16863 3.22493 3.26946 3.34875 3.44827 3.56223 3.69828 3.79401 3.95324 3.99045 4.01538 4.07880 4.85633 4.93880 4.97171 4.99596 5.10167 5.12305 5.32012 5.60234 5.82457 23.46282 23.75247 35.41116 49.80627 49.86295 49.91644 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 C H H H O O C H O N H H -0.622158 0.281655 0.282135 0.281049 -0.329984 -0.047471 0.032362 0.274836 -0.425628 -1.317076 0.294130 0.296150 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 5 6 7 9 10 C O O C O N 0.222681 -0.329984 -0.047471 0.307198 -0.425628 -0.726796 -1.00000 2.25668957e+00 3.27227412e-01 2.63541993e+00 1.56579189e+02 1.50787663e+01 8.20975913e+01 1.21520359e+01 4.55926552e+00 7.68957229e+01 -616.6651 -16.6837 -13.7382 -0.0009 -0.0007 0.0006 12.7590 45.2999 55.1645 1 2 3 4 5 6 7 8 9 10 11 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