Gaussian 16 GINC-KIMIK2181 LMORAN ch3c6h5-ch3-ts_6311+Gd_new AM64L-G16RevA.03 28-Mar-2022 Gaussian 16 25-Dec-2016 AM64L-G16RevA.03 19 19 (5D, 7F) 6-311+G(d) RB3LYP 6-311+G(d) FTS #p opt=(calcfc,ts,noeigentest,maxstep=6) freq=noraman b3lyp/6-311+g(d) scrf=(smd,solvent=water) nosymm empiricaldispersion=gd3 96.0856 -1 1 AuxInfo=1/0/N:16,12,14,10,11,9;1;5/E:(2,3)(4,5);;/CRV:1.3,2.3,3.3,4.3,5.3,6.2;2*1.3/rA:19C3HHHC3HHHC2C3C3C3HC3HC3HHH/rB:s1;s1;s1;;s5;s5;s5;;s9;s9;s10;s10;s11;s11;s12s14;s12;s14;s16;/rC:;;;;;;;;;;;;;;;;;;; g16 /mnt/data/applications/G16/g16/l1.exe "/scratch/Gau-46735.inp" -scrdir="/scratch/" mem=30000MB nprocshared=20 #p opt=(calcfc,ts,noeigentest,maxstep=6) freq=noraman b3lyp/6-311+g(d) 1/5=1,8=6,10=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=6,10=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=6,11=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 ch3c6h5-ch3-ts_6311+Gd_new 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 12 1 1 1 12 1 1 1 12 12 12 12 1 12 1 12 1 1 1 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 1 1 1 0 1 1 1 0 0 0 0 1 0 1 0 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /mnt/data/applications/G16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 1 1 1 5 5 5 9 9 10 10 11 11 12 12 14 14 16 2 3 4 5 9 6 7 8 10 11 12 13 14 15 16 17 16 18 19 1.0746 1.0766 1.074 2.2626 1.81 1.0999 1.0999 1.0999 1.3948 1.3951 1.3952 1.0996 1.3948 1.0998 1.3947 1.0997 1.3954 1.0997 1.0997 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 2 2 2 2 3 3 3 4 4 1 1 1 6 6 7 1 1 10 9 9 12 9 9 14 10 10 16 11 11 16 12 12 14 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 9 9 9 10 10 10 11 11 11 12 12 12 14 14 14 16 16 16 3 4 5 9 4 5 9 5 9 6 7 8 7 8 8 10 11 11 12 13 13 14 15 15 16 17 17 16 18 18 14 19 19 119.6617 120.3856 87.4656 89.8812 119.3165 86.2361 92.8382 88.3383 95.2379 109.5226 109.5767 110.6832 108.988 109.0152 109.0272 123.1695 116.8105 120.0 119.9985 120.0043 119.9972 120.0047 119.984 120.0113 120.0086 119.9808 120.0105 119.994 120.0249 119.9811 119.9942 120.0128 119.993 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A34 A35 5 5 1 1 9 9 2 2 -1 -2 177.3468 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 177.4121 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 2 2 2 3 3 3 4 4 4 6 6 7 7 8 8 2 2 3 3 4 4 1 1 11 11 1 1 10 10 9 9 13 13 9 9 15 15 10 10 17 17 11 11 18 18 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 1 1 1 1 1 1 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 16 16 16 16 16 16 16 16 6 7 8 6 7 8 6 7 8 10 11 10 11 10 11 10 11 10 11 10 11 12 13 12 13 14 15 14 15 16 17 16 17 16 18 16 18 14 19 14 19 12 19 12 19 -59.8531 59.6511 179.924 60.1037 179.6079 -60.1193 179.629 -60.8668 59.406 101.6274 -77.8784 -139.5925 40.9016 -18.2953 162.1988 162.4913 -19.1368 42.7962 -138.8319 -76.9947 101.3772 178.337 -1.6578 0.0149 -179.9798 -178.464 1.5487 -0.0376 179.975 0.0323 179.9532 -179.9729 -0.052 0.0131 -179.9563 -179.9995 0.0311 -0.0568 179.9619 -179.9777 0.041 0.0341 -179.9846 -179.9964 -0.0151 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 0.10000e-02 0.10000e-05 F 19 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= 209 RedAO= T EigKep= 3.04D-06 NBF= 209 NBsUse= 209 1.00D-06 EigRej= -1.00D+00 NBFU= 209 Berny optimization. saddle point Step number 54 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.07351 0.00018 0.00037 0.00210 0.00979 0.01096 0.01502 0.01696 0.01920 0.02331 0.02415 0.02533 0.02784 0.02950 0.02974 0.03128 0.04500 0.04853 0.05145 0.05391 0.05703 0.06713 0.07838 0.10801 0.11139 0.11334 0.11894 0.12224 0.12386 0.12695 0.14830 0.17924 0.19099 0.19225 0.27857 0.31561 0.31579 0.32051 0.32122 0.32570 0.32664 0.32699 0.32876 0.36127 0.36491 0.37101 0.39274 0.40490 0.45638 0.45771 0.49652 4.330147352e-12 0.00000000e+00 Linear search 1 2 0.00017531 0.00000003 0.00000003 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 2.03154 2.02977 2.03036 4.16427 4.07981 2.07964 2.07957 2.08021 2.65418 2.65270 2.64995 2.06646 2.65008 2.06697 2.64223 2.05722 2.64170 2.05720 2.05269 2.09441 2.10517 1.55472 1.56370 2.08328 1.56751 1.58811 1.56672 1.58425 1.91438 1.91325 1.93567 1.90003 1.90011 1.89996 2.14755 2.11279 2.02283 2.14070 2.08765 2.05484 2.14177 2.08591 2.05551 2.09098 2.10253 2.08968 2.09032 2.10278 2.09008 2.07978 2.10163 2.10177 3.11842 3.14441 -1.03454 1.05076 -3.13394 1.06002 -3.13787 -1.03939 -3.13986 -1.05456 1.04392 2.37506 -0.76424 -1.82983 1.31405 0.27140 -2.86790 -2.88023 0.26922 1.30858 -1.82515 -0.77510 2.37435 -3.13353 0.00940 0.00059 -3.13967 3.13316 -0.00915 -0.00111 3.13976 0.00008 -3.14041 3.14036 -0.00013 0.00096 3.14157 -3.13993 0.00069 -0.00028 -3.14122 3.14022 -0.00072 -0.00022 3.14072 -3.14084 0.00010 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -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 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 0.00001 0.00003 -0.00006 0.00001 0.00002 -0.00001 -0.00005 0.00006 -0.00005 -0.00003 0.00008 0.00000 0.00000 -0.00001 0.00007 -0.00007 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00002 0.00000 0.00043 0.00039 0.00041 0.00041 0.00037 0.00039 0.00042 0.00038 0.00040 0.00040 0.00054 0.00035 0.00049 0.00038 0.00052 -0.00004 0.00011 -0.00002 0.00013 -0.00003 0.00012 0.00013 0.00013 -0.00001 -0.00001 -0.00013 -0.00014 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -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 -0.00002 0.00001 0.00003 -0.00006 0.00001 0.00002 -0.00001 -0.00005 0.00006 -0.00005 -0.00003 0.00008 0.00000 0.00000 -0.00001 0.00007 -0.00007 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00002 0.00000 0.00043 0.00039 0.00041 0.00041 0.00037 0.00039 0.00042 0.00038 0.00040 0.00040 0.00054 0.00035 0.00049 0.00038 0.00052 -0.00004 0.00011 -0.00002 0.00013 -0.00003 0.00012 0.00013 0.00013 -0.00001 -0.00001 -0.00013 -0.00014 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 2.03154 2.02977 2.03036 4.16427 4.07981 2.07964 2.07957 2.08021 2.65418 2.65270 2.64995 2.06645 2.65008 2.06697 2.64223 2.05722 2.64170 2.05720 2.05269 2.09439 2.10517 1.55475 1.56365 2.08330 1.56753 1.58811 1.56667 1.58431 1.91433 1.91321 1.93576 1.90004 1.90011 1.89995 2.14761 2.11272 2.02283 2.14069 2.08765 2.05484 2.14177 2.08591 2.05551 2.09098 2.10253 2.08968 2.09032 2.10278 2.09009 2.07978 2.10163 2.10177 3.11840 3.14442 -1.03411 1.05115 -3.13353 1.06043 -3.13750 -1.03900 -3.13944 -1.05418 1.04432 2.37546 -0.76370 -1.82948 1.31454 0.27178 -2.86738 -2.88027 0.26933 1.30857 -1.82502 -0.77514 2.37446 -3.13339 0.00954 0.00058 -3.13968 3.13303 -0.00929 -0.00110 3.13977 0.00009 -3.14040 3.14037 -0.00012 0.00096 3.14157 -3.13992 0.00069 -0.00028 -3.14122 3.14022 -0.00072 -0.00023 3.14072 -3.14085 0.00009 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000001 0.000905 0.000175 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.155155e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 1 1 1 5 5 5 9 9 10 10 11 11 12 12 14 14 16 2 3 4 5 9 6 7 8 10 11 12 13 14 15 16 17 16 18 19 1.075 1.0741 1.0744 2.2036 2.1589 1.1005 1.1005 1.1008 1.4045 1.4037 1.4023 1.0935 1.4024 1.0938 1.3982 1.0886 1.3979 1.0886 1.0862 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 2 2 2 2 3 3 3 4 4 1 1 1 6 6 7 1 1 10 9 9 12 9 9 14 10 10 16 11 11 16 12 12 14 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 9 9 9 10 10 10 11 11 11 12 12 12 14 14 14 16 16 16 3 4 5 9 4 5 9 5 9 6 7 8 7 8 8 10 11 11 12 13 13 14 15 15 16 17 17 16 18 18 14 19 19 120.0011 120.6172 89.0788 89.5937 119.3633 89.8115 90.9922 89.7663 90.7709 109.6856 109.6209 110.906 108.8639 108.8682 108.8595 123.0453 121.0539 115.8994 122.6528 119.6135 117.7336 122.7143 119.5138 117.7719 119.8042 120.466 119.7297 119.7665 120.4805 119.753 119.1628 120.4146 120.4226 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A34 5 1 9 2 -1 178.6725 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 2 2 2 3 3 3 4 4 4 6 6 7 7 8 8 2 2 3 3 4 4 1 1 11 11 1 1 10 10 9 9 13 13 9 9 15 15 10 10 17 17 11 11 18 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 1 1 1 1 1 1 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 16 16 16 16 16 16 16 6 7 8 6 7 8 6 7 8 10 11 10 11 10 11 10 11 10 11 10 11 12 13 12 13 14 15 14 15 16 17 16 17 16 18 16 18 14 19 14 19 12 19 12 -59.2746 60.2043 -179.5617 60.7345 -179.7867 -59.5526 -179.9009 -60.422 59.812 136.0812 -43.7876 -104.8416 75.2896 15.55 -164.3187 -165.0249 15.4252 74.9763 -104.5735 -44.4101 136.04 -179.5378 0.5388 0.0335 -179.8899 179.5171 -0.5243 -0.0634 179.8952 0.0049 -179.9321 179.9296 -0.0073 0.0547 179.9987 -179.9046 0.0394 -0.0159 -179.9785 179.9216 -0.0411 -0.0127 179.9499 -179.9571 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0106525219 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 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:16,12,14,10,11,9;1;5/E:(2,3)(4,5);;/CRV:1.3,2.3,3.3,4.3,5.3,6.2;2*1.3/rA:19C3HHHC3HHHC2C3C3C3HC3HC3HHH/rB:s1;s1;s1;;s5;s5;s5;;s9;s9;s10;s10;s11;s11;s12s14;s12;s14;s16;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 1.074573 0.000000 1.076629 1.859813 0.000000 1.074003 1.864325 1.856056 0.000000 2.262585 2.461499 2.441025 2.476255 0.000000 2.827048 2.789117 2.769366 3.347768 1.099858 0.000000 2.827856 2.788766 3.318218 2.811246 1.099895 1.790719 0.000000 2.843751 3.346484 2.787447 2.819721 1.099870 1.791002 1.791166 0.000000 1.810000 2.103032 2.151329 2.187353 4.070482 4.531645 4.564663 4.594809 0.000000 2.825633 3.394174 2.752309 3.013343 4.988442 5.465219 5.617606 5.275476 1.394829 0.000000 2.738695 2.473082 3.306888 3.107679 4.844757 5.224884 5.121975 5.563616 1.395138 2.416183 0.000000 4.113125 4.506981 4.102422 4.272101 6.332859 6.779867 6.905088 6.662770 2.416183 1.395160 2.789946 0.000000 2.988668 3.803090 2.623328 3.084817 4.870499 5.368084 5.619615 4.934716 2.165331 1.099610 3.413102 2.165553 0.000000 4.053672 3.860874 4.493077 4.339064 6.220035 6.587318 6.508015 6.892924 2.416236 2.790065 1.394825 2.416260 3.889675 0.000000 2.839785 2.190116 3.590025 3.247423 4.603267 4.921040 4.696361 5.470909 2.165516 3.413055 1.099761 3.889707 4.320781 2.165528 0.000000 4.598075 4.691127 4.809901 4.808953 6.856227 7.261421 7.285646 7.364350 2.790080 2.416205 2.416356 1.394712 3.412986 1.395427 3.413506 0.000000 4.990489 5.493979 4.840163 5.090622 7.136883 7.589252 7.772252 7.345955 3.412938 2.165414 3.889601 1.099655 2.494427 3.413316 4.989362 2.165330 0.000000 4.903245 4.529991 5.425666 5.191332 6.957810 7.280392 7.133882 7.716959 3.413344 3.889745 2.165606 3.413024 4.989355 1.099680 2.495147 2.165678 4.320917 0.000000 5.697504 5.763167 5.891238 5.885021 7.955025 8.348237 8.370607 8.459669 3.889760 3.413229 3.413209 2.165375 4.320860 2.165806 4.321228 1.099680 2.494768 2.494678 0.000000 5.2823207 0.9240748 0.7948964 -10.15271 -10.14213 -10.06638 -0.84227 -0.73552 -0.73399 -0.66198 -0.60011 -0.58950 -0.56696 -0.49548 -0.44209 -0.43407 -0.41086 -0.40598 -0.38487 -0.37115 -0.35593 -0.33223 -0.33099 -0.32790 -0.27605 -0.24889 -0.23696 -0.10979 -0.00715 0.00464 0.01125 0.02253 0.03285 0.04092 0.05182 0.05417 0.05766 0.06308 0.06886 0.07824 0.08953 0.09045 0.09765 0.10881 0.11657 0.12984 0.13252 0.13928 0.14231 0.15006 0.15754 0.15931 0.16644 0.17283 0.17924 0.18118 0.19607 0.19940 0.20828 0.20925 0.21099 0.21877 0.22037 0.22510 0.23266 0.24064 0.24221 0.25133 0.25866 0.26763 0.27232 0.27476 0.28778 0.30796 0.31206 0.33850 0.35035 0.35483 0.36538 0.41946 0.44448 0.46349 0.49079 0.50238 0.51986 0.52842 0.53478 0.54507 0.54829 0.55302 0.57347 0.58447 0.58485 0.60743 0.62430 0.64092 0.64761 0.65120 0.65887 0.67383 0.68993 0.70066 0.70132 0.70941 0.72105 0.73266 0.74838 0.75236 0.76845 0.79330 0.84412 0.84982 0.86049 0.86595 0.88589 0.88899 0.91163 0.93462 0.96115 1.00694 1.01726 1.02574 1.03238 1.04942 1.09145 1.17420 1.21588 1.23882 1.25208 1.29524 1.33689 1.38297 1.39883 1.48903 1.52203 1.54220 1.55049 1.56413 1.61258 1.64660 1.67628 1.68733 1.69517 1.72009 1.73677 1.76117 1.80122 1.83502 1.85387 1.87504 1.88719 1.94221 1.94409 1.99925 2.00336 2.02263 2.13788 2.26065 2.28537 2.29550 2.30768 2.35008 2.39358 2.40743 2.44841 2.48095 2.50853 2.51113 2.51464 2.52945 2.64784 2.65958 2.69278 2.72630 2.77573 2.79027 2.86957 2.89597 2.90307 2.92569 3.01195 3.08329 3.14047 3.16256 3.18222 3.22275 3.26641 3.29704 3.30127 3.31756 3.33480 3.41395 3.50531 3.61785 3.65389 3.78230 4.02599 4.04665 4.80968 23.29972 23.52022 23.55339 23.85980 23.88106 24.05543 24.06347 24.16621 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 C H H H C H H H C C C C H C H C H H H -0.827041 0.254968 0.253126 0.273198 -1.464076 0.160944 0.161529 0.162316 0.722815 -0.343361 -0.651405 -0.223916 0.228533 -0.334030 0.227099 -0.323781 0.240200 0.239490 0.243391 -1.00000 -11.7634 -0.0158 0.1761 11.7647 -108.7444 -55.0756 -56.9534 -6.0328 1.8660 -3.0953 -35.1532 18.5155 16.6377 -6.0328 1.8660 -3.0953 -144.1240 109.6750 -10.6406 25.6214 17.4195 -1.0438 34.0252 38.3190 4.4619 7.1873 -2947.5003 -517.7351 -178.8387 -319.8663 57.1287 -254.1787 47.8301 32.3634 74.9634 -442.8413 -402.5296 -110.4193 5.3434 -5.3798 -92.3377 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:16,12,14,10,11,9;1;5/E:(2,3)(4,5);;/CRV:1.3,2.3,3.3,4.3,5.3,6.2;2*1.3/rA:19C3HHHC3HHHC2C3C3C3HC3HC3HHH/rB:s1;s1;s1;;s5;s5;s5;;s9;s9;s10;s10;s11;s11;s12s14;s12;s14;s16;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 1.075043 0.000000 1.074109 1.861231 0.000000 1.074420 1.867251 1.854683 0.000000 2.203637 2.436301 2.448296 2.447668 0.000000 2.775059 2.762164 2.783578 3.325557 1.100499 0.000000 2.774105 2.766787 3.325346 2.779932 1.100463 1.790319 0.000000 2.792663 3.327999 2.795513 2.796331 1.100798 1.790639 1.790512 0.000000 2.158943 2.404960 2.427973 2.424424 4.362283 4.840722 4.837545 4.875555 0.000000 3.152901 3.673859 3.247736 3.061480 5.272210 5.875106 5.775386 5.555369 1.404531 0.000000 3.123809 2.894395 3.416004 3.585508 5.215628 5.505655 5.608170 5.908098 1.403748 2.380248 0.000000 4.481874 4.858771 4.553233 4.425906 6.642316 7.198955 7.119596 6.954722 2.462614 1.402291 2.775493 0.000000 3.238212 4.007823 3.248394 2.898109 5.120647 5.835081 5.651174 5.192740 2.164810 1.093521 3.382733 2.142291 0.000000 4.461522 4.292385 4.676486 4.808441 6.597156 6.896953 6.983185 7.243430 2.462713 2.776402 1.402364 2.411245 3.869449 0.000000 3.185389 2.606705 3.545498 3.832649 5.013213 5.140781 5.336379 5.853219 2.163255 3.382478 1.093791 3.868843 4.304566 2.142999 0.000000 5.013951 5.111317 5.144625 5.152247 7.216803 7.644739 7.648087 7.700007 2.855228 2.422907 2.422266 1.398208 3.398443 1.397927 3.398443 0.000000 5.318574 5.808560 5.332488 5.135005 7.407418 8.023736 7.895687 7.599152 3.442881 2.167850 3.864096 1.088633 2.463318 3.398884 4.957474 2.156337 0.000000 5.287626 4.949078 5.518979 5.715304 7.334696 7.535388 7.675042 8.065372 3.442791 3.864995 2.168062 3.399078 4.958073 1.088624 2.464395 2.156327 4.299837 0.000000 6.100160 6.176222 6.210935 6.220057 8.302901 8.720269 8.724909 8.779767 3.941465 3.410930 3.410501 2.161638 4.294328 2.161469 4.294738 1.086237 2.487998 2.488226 0.000000 5.3609323 0.8152563 0.7143404 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= 217 217 217 217 217 MxSgAt= 19 MxSgA2= 19. 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= 209 RedAO= T EigKep= 3.27D-06 NBF= 209 NBsUse= 209 1.00D-06 EigRej= -1.00D+00 NBFU= 209 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= 217 217 217 217 217 MxSgAt= 19 MxSgA2= 19. 1 Using compressed storage, NAtomX= 19. Will process 20 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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. 5838 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=261669486. 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= 21945 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3932160000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 54 vectors produced by pass 0 Test12= 8.95D-15 1.67D-09 XBig12= 2.22D-01 1.88D-01. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 8.95D-15 1.67D-09 XBig12= 1.83D-02 3.99D-02. 54 vectors produced by pass 2 Test12= 8.95D-15 1.67D-09 XBig12= 4.78D-04 6.08D-03. 54 vectors produced by pass 3 Test12= 8.95D-15 1.67D-09 XBig12= 3.09D-06 5.07D-04. 54 vectors produced by pass 4 Test12= 8.95D-15 1.67D-09 XBig12= 4.04D-09 2.22D-05. 51 vectors produced by pass 5 Test12= 8.95D-15 1.67D-09 XBig12= 4.30D-12 4.01D-07. 14 vectors produced by pass 6 Test12= 8.95D-15 1.67D-09 XBig12= 1.29D-14 2.42D-08. 4 vectors produced by pass 7 Test12= 8.95D-15 1.67D-09 XBig12= 3.88D-16 3.93D-09. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 339 with 60 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 286.582 25.454 167.851 4.409 -34.140 129.367 -4.62808589e+00 -6.20780625e-03 6.92681295e-02 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 13 14 15 16 17 18 19 6 1 1 1 6 1 1 1 6 6 6 6 1 6 1 6 1 1 1 -0.084591994 -0.010242543 0.007931708 0.019086731 0.001589138 0.000573033 0.013966122 0.003912846 -0.001501404 0.011636179 0.001445570 -0.002540858 0.024653023 0.004208241 -0.001286809 0.001640194 0.001457939 0.002850146 0.003499517 -0.002371395 -0.000416286 0.002346278 0.002516704 -0.002233442 0.023940676 0.000193948 -0.004296226 0.002368745 0.000795491 -0.000134175 -0.002908269 0.001085918 -0.000730231 -0.008410080 0.007832216 -0.005150606 -0.001616573 -0.005023264 0.002870393 -0.003082394 -0.010592844 0.006550867 -0.004619304 0.003189760 -0.002503091 -0.012070347 -0.003919667 0.001072112 0.004728628 -0.004901564 0.003483633 0.000919965 0.006448593 -0.003895809 0.008512904 0.002374914 -0.000642956 0.084591994 0.013301052 (Enter /mnt/data/applications/G16/g16/l716.exe) Closed 1 1 1 -311.499481307492 -311.499501231085 -0.000019923593 -311.499501449281 -0.000000218196 -311.499501449321 -0.000000000040 -311.499501452369 -0.000000003048 -311.499501452470 -0.000000000101 -311.499501452481 -0.000000000011 -311.499501452475 0.000000000006 -311.499501452473 0.000000000002 -311.499501452 9 3.100416265125e+02 -1.367191515186e+03 4.280447859946e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3932160000 LenX= 3932059598 LenY= 3932012068 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G16/g16/l716.exe) PT32964.600S 2022-03-28T15:33:50.000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 5 9 10 11 12 14 16 C C C C C C C C -0.045749 -0.979286 0.722815 -0.114828 -0.424306 0.016284 -0.094541 -0.080390 -1.00000 -10.14866 -10.11747 -10.09327 -0.82965 -0.72384 -0.71552 -0.66137 -0.60639 -0.57847 -0.56511 -0.49147 -0.42959 -0.42417 -0.40068 -0.40058 -0.39406 -0.36515 -0.35029 -0.34163 -0.34125 -0.31683 -0.25087 -0.24035 -0.23040 -0.12552 -0.00089 0.01029 0.01049 0.01933 0.03320 0.03790 0.05250 0.05361 0.05907 0.06226 0.06832 0.07682 0.08821 0.09038 0.09450 0.10772 0.10793 0.11681 0.13172 0.13315 0.13947 0.14301 0.14919 0.15656 0.16756 0.16863 0.17402 0.17775 0.18506 0.19059 0.20741 0.21120 0.21518 0.21818 0.21896 0.22257 0.22787 0.23855 0.24318 0.24690 0.25902 0.26548 0.27224 0.27520 0.28538 0.31180 0.31931 0.34330 0.35121 0.35194 0.36929 0.41589 0.43555 0.46129 0.48695 0.49967 0.52319 0.52861 0.53606 0.54609 0.55038 0.55456 0.58018 0.58326 0.59583 0.60745 0.62512 0.62930 0.63797 0.64721 0.65420 0.66226 0.68458 0.70034 0.70411 0.71018 0.72398 0.72915 0.74488 0.75627 0.75919 0.81552 0.84371 0.84832 0.85696 0.86613 0.87721 0.89067 0.90739 0.91032 0.96307 0.98884 1.00924 1.02844 1.03809 1.05838 1.10040 1.21420 1.22559 1.23687 1.24418 1.26750 1.33259 1.37166 1.39646 1.48237 1.51009 1.52422 1.55361 1.56109 1.57016 1.58450 1.66514 1.67245 1.68498 1.71205 1.73289 1.77847 1.79690 1.82683 1.83652 1.85989 1.86283 1.94164 1.95305 2.00022 2.01037 2.01908 2.06831 2.25434 2.25751 2.28694 2.30491 2.35745 2.39493 2.42317 2.43465 2.46580 2.49629 2.50071 2.50624 2.51801 2.61957 2.66316 2.67327 2.71490 2.77695 2.80219 2.87686 2.89603 2.90400 2.92178 3.05561 3.08528 3.11974 3.13496 3.15865 3.18733 3.21539 3.23985 3.30765 3.30941 3.32445 3.33198 3.43923 3.61003 3.62899 3.72108 4.02752 4.03171 4.79731 23.30369 23.50451 23.52688 23.85224 23.87525 24.04095 24.05069 24.15005 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 C H H H C H H H C C C C H C H C H H H -0.572966 0.269260 0.274405 0.266292 -1.299416 0.186368 0.185562 0.186834 0.176608 -0.331197 -0.574291 -0.248329 0.212839 -0.320117 0.209644 -0.332063 0.234118 0.234153 0.242297 -1.00000 -2.39855002e+00 4.90588237e-01 6.89589155e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.0965 1.2470 0.1753 6.2252 -94.7868 -57.2956 -56.5038 -6.0120 2.2866 -2.8256 -25.2581 12.2331 13.0249 -6.0120 2.2866 -2.8256 -47.5604 120.9272 -11.3150 38.1042 25.1548 -0.6403 40.8976 40.6241 4.2025 7.2594 -2821.7902 -530.9056 -211.4050 -342.5762 73.1055 -302.3122 59.5677 39.7433 79.6406 -468.4638 -423.8421 -114.1307 7.4774 -4.8920 -104.0626 0 -311.4995015 1.655E-9 5.723E-6 -18.7787543,9.0950458,9.6837085,-4.4697734,1.7000435,-2.1007344 C01 [X(C8H11)] -3.9140181 -0.9266705 0.1955186 0.000000577 -0.000002803 0.000004249 -0.000005857 -0.000006889 -0.000005309 0.000003723 -0.000006666 0.000004477 0.000002988 0.000003081 -0.000001221 0.000002238 -0.000005812 -0.000004134 0.000001784 -0.000014208 -0.000002156 -0.000001418 -0.000004891 -0.000007231 0.000004558 -0.000004312 0.000004365 0.000000198 -0.000003457 -0.000004857 -0.000001550 0.000009160 0.000007992 0.000001502 -0.000000726 -0.000003431 -0.000000549 0.000009967 0.000006311 0.000000573 0.000009600 0.000010075 -0.000001952 0.000000289 -0.000004424 -0.000000874 -0.000007509 -0.000010016 -0.000001560 0.000005815 0.000001361 -0.000000285 0.000014279 0.000010902 -0.000002267 -0.000002824 -0.000008561 -0.000001831 0.000007907 0.000001609 96.0856 AuxInfo=1/0/N:16,12,14,10,11,9;1;5/E:(2,3)(4,5);;/CRV:1.3,2.3,3.3,4.3,5.3,6.2;2*1.3/rA:19C3HHHC3HHHC2C3C3C3HC3HC3HHH/rB:s1;s1;s1;;s5;s5;s5;;s9;s9;s10;s10;s11;s11;s12s14;s12;s14;s16;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-KIMIK2181 LMORAN ch3c6h5-ch3-ts_6311+Gd_new AM64L-G16RevA.03 RB3LYP 6-311+G(d) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d)Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:16,12,14,10,11,9;1;5/E:(2,3)(4,5);;/CRV:1.3,2.3,3.3,4.3,5.3,6.2;2*1.3/rA:19C3HHHC3HHHC2C3C3C3HC3HC3HHH/rB:s1;s1;s1;;s5;s5;s5;;s9;s9;s10;s10;s11;s11;s12s14;s12;s14;s16;/rC:;;;;;;;;;;;;;;;;;;; ch3c6h5-ch3-ts_6311+Gd_new Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 12 1 1 1 12 1 1 1 12 12 12 12 1 12 1 12 1 1 1 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 1 1 1 0 1 1 1 0 0 0 0 1 0 1 0 1 1 1 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /mnt/data/applications/G16/g16/l101.exe) Structure from the checkpoint file: "/scratch/Gau-46736.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 1 1 1 5 5 5 9 9 10 10 11 11 12 12 14 14 16 2 3 4 5 9 6 7 8 10 11 12 13 14 15 16 17 16 18 19 1.075 1.0741 1.0744 2.2036 2.1589 1.1005 1.1005 1.1008 1.4045 1.4037 1.4023 1.0935 1.4024 1.0938 1.3982 1.0886 1.3979 1.0886 1.0862 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 2 2 2 2 3 3 3 4 4 1 1 1 6 6 7 1 1 10 9 9 12 9 9 14 10 10 16 11 11 16 12 12 14 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 9 9 9 10 10 10 11 11 11 12 12 12 14 14 14 16 16 16 3 4 5 9 4 5 9 5 9 6 7 8 7 8 8 10 11 11 12 13 13 14 15 15 16 17 17 16 18 18 14 19 19 120.0011 120.6172 89.0788 89.5937 119.3633 89.8115 90.9922 89.7663 90.7709 109.6856 109.6209 110.906 108.8639 108.8682 108.8595 123.0453 121.0539 115.8994 122.6528 119.6135 117.7336 122.7143 119.5138 117.7719 119.8042 120.466 119.7297 119.7665 120.4805 119.753 119.1628 120.4146 120.4226 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A34 A35 5 5 1 1 9 9 2 2 -1 -2 178.6725 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.1615 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 2 2 2 3 3 3 4 4 4 6 6 7 7 8 8 2 2 3 3 4 4 1 1 11 11 1 1 10 10 9 9 13 13 9 9 15 15 10 10 17 17 11 11 18 18 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 1 1 1 1 1 1 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 16 16 16 16 16 16 16 16 6 7 8 6 7 8 6 7 8 10 11 10 11 10 11 10 11 10 11 10 11 12 13 12 13 14 15 14 15 16 17 16 17 16 18 16 18 14 19 14 19 12 19 12 19 -59.2746 60.2043 -179.5617 60.7345 -179.7867 -59.5526 -179.9009 -60.422 59.812 136.0812 -43.7876 -104.8416 75.2896 15.55 -164.3187 -165.0249 15.4252 74.9763 -104.5735 -44.4101 136.04 -179.5378 0.5388 0.0335 -179.8899 179.5171 -0.5243 -0.0634 179.8952 0.0049 -179.9321 179.9296 -0.0073 0.0547 179.9987 -179.9046 0.0394 -0.0159 -179.9785 179.9216 -0.0411 -0.0127 179.9499 -179.9571 0.0056 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. 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. -0.07552 0.00018 0.00043 0.00107 0.01007 0.01049 0.01389 0.01688 0.01801 0.01977 0.02364 0.02429 0.02445 0.02731 0.03008 0.03119 0.03215 0.04273 0.05120 0.05293 0.06358 0.06468 0.08247 0.08393 0.09047 0.09331 0.10701 0.11224 0.12101 0.12183 0.12765 0.17144 0.18972 0.19320 0.26485 0.31520 0.31576 0.32500 0.32572 0.32801 0.34620 0.34657 0.35287 0.37142 0.37456 0.37571 0.38277 0.38926 0.43905 0.44308 0.48262 R5 R4 A4 A3 A9 1 0.66142 -0.62031 -0.17160 0.16903 -0.16354 A6 A8 A7 A18 A16 Angle between quadratic step and forces= 71.94 degrees. 1 2 0.00071833 0.00000032 0.00000020 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 2.03154 2.02977 2.03036 4.16427 4.07981 2.07964 2.07957 2.08021 2.65418 2.65270 2.64995 2.06646 2.65008 2.06697 2.64223 2.05722 2.64170 2.05720 2.05269 2.09441 2.10517 1.55472 1.56370 2.08328 1.56751 1.58811 1.56672 1.58425 1.91438 1.91325 1.93567 1.90003 1.90011 1.89996 2.14755 2.11279 2.02283 2.14070 2.08765 2.05484 2.14177 2.08591 2.05551 2.09098 2.10253 2.08968 2.09032 2.10278 2.09008 2.07978 2.10163 2.10177 3.11842 3.14441 -1.03454 1.05076 -3.13394 1.06002 -3.13787 -1.03939 -3.13986 -1.05456 1.04392 2.37506 -0.76424 -1.82983 1.31405 0.27140 -2.86790 -2.88023 0.26922 1.30858 -1.82515 -0.77510 2.37435 -3.13353 0.00940 0.00059 -3.13967 3.13316 -0.00915 -0.00111 3.13976 0.00008 -3.14041 3.14036 -0.00013 0.00096 3.14157 -3.13993 0.00069 -0.00028 -3.14122 3.14022 -0.00072 -0.00022 3.14072 -3.14084 0.00010 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -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 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00004 0.00002 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00003 -0.00001 0.00001 -0.00015 -0.00001 0.00000 -0.00012 0.00001 0.00024 -0.00008 -0.00007 0.00013 0.00001 0.00000 0.00001 0.00034 -0.00035 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00014 -0.00022 0.00061 0.00053 0.00058 0.00064 0.00056 0.00060 0.00063 0.00054 0.00059 -0.00080 0.00034 -0.00092 0.00022 -0.00078 0.00036 -0.00134 -0.00032 -0.00136 -0.00035 -0.00136 -0.00034 0.00090 0.00090 -0.00007 -0.00007 -0.00089 -0.00089 0.00006 0.00006 0.00004 0.00003 0.00004 0.00003 -0.00002 -0.00001 -0.00002 -0.00001 0.00001 -0.00002 0.00002 -0.00000 -0.00002 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00000 0.00004 0.00002 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00003 -0.00001 0.00001 -0.00015 -0.00001 0.00000 -0.00012 0.00001 0.00024 -0.00008 -0.00007 0.00013 0.00001 0.00000 0.00001 0.00034 -0.00035 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00014 -0.00022 0.00061 0.00053 0.00058 0.00064 0.00056 0.00060 0.00063 0.00054 0.00059 -0.00080 0.00034 -0.00092 0.00022 -0.00078 0.00036 -0.00134 -0.00032 -0.00136 -0.00035 -0.00136 -0.00034 0.00090 0.00090 -0.00007 -0.00007 -0.00089 -0.00089 0.00006 0.00006 0.00004 0.00003 0.00004 0.00003 -0.00002 -0.00001 -0.00002 -0.00001 0.00001 -0.00002 0.00002 -0.00000 -0.00002 0.00001 -0.00002 0.00000 2.03154 2.02977 2.03036 4.16431 4.07983 2.07964 2.07957 2.08021 2.65419 2.65269 2.64995 2.06645 2.65008 2.06697 2.64223 2.05722 2.64170 2.05720 2.05269 2.09444 2.10515 1.55473 1.56356 2.08327 1.56751 1.58799 1.56673 1.58450 1.91430 1.91317 1.93581 1.90004 1.90011 1.89996 2.14789 2.11244 2.02283 2.14069 2.08766 2.05483 2.14177 2.08590 2.05552 2.09098 2.10253 2.08968 2.09032 2.10278 2.09009 2.07978 2.10163 2.10177 3.11829 3.14419 -1.03393 1.05129 -3.13337 1.06065 -3.13731 -1.03879 -3.13924 -1.05402 1.04451 2.37427 -0.76389 -1.83075 1.31428 0.27062 -2.86755 -2.88157 0.26890 1.30722 -1.82550 -0.77646 2.37401 -3.13262 0.01031 0.00052 -3.13974 3.13227 -0.01004 -0.00105 3.13982 0.00012 -3.14038 3.14040 -0.00010 0.00094 3.14156 -3.13994 0.00068 -0.00027 -3.14123 3.14024 -0.00072 -0.00024 3.14072 -3.14087 0.00010 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000001 0.002208 0.000718 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -8.590541e-09 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 19 19 19 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 -0.0106816229 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.075043 0.000000 1.074109 1.861231 0.000000 1.074420 1.867251 1.854683 0.000000 2.203637 2.436301 2.448296 2.447668 0.000000 2.775059 2.762164 2.783578 3.325557 1.100499 0.000000 2.774105 2.766787 3.325346 2.779932 1.100463 1.790319 0.000000 2.792663 3.327999 2.795513 2.796331 1.100798 1.790639 1.790512 0.000000 2.158943 2.404960 2.427973 2.424424 4.362283 4.840722 4.837545 4.875555 0.000000 3.152901 3.673859 3.247736 3.061480 5.272210 5.875106 5.775386 5.555369 1.404531 0.000000 3.123809 2.894395 3.416004 3.585508 5.215628 5.505655 5.608170 5.908098 1.403748 2.380248 0.000000 4.481874 4.858771 4.553233 4.425906 6.642316 7.198955 7.119596 6.954722 2.462614 1.402291 2.775493 0.000000 3.238212 4.007823 3.248394 2.898109 5.120647 5.835081 5.651174 5.192740 2.164810 1.093521 3.382733 2.142291 0.000000 4.461522 4.292385 4.676486 4.808441 6.597156 6.896953 6.983185 7.243430 2.462713 2.776402 1.402364 2.411245 3.869449 0.000000 3.185389 2.606705 3.545498 3.832649 5.013213 5.140781 5.336379 5.853219 2.163255 3.382478 1.093791 3.868843 4.304566 2.142999 0.000000 5.013951 5.111317 5.144625 5.152247 7.216803 7.644739 7.648087 7.700007 2.855228 2.422907 2.422266 1.398208 3.398443 1.397927 3.398443 0.000000 5.318574 5.808560 5.332488 5.135005 7.407418 8.023736 7.895687 7.599152 3.442881 2.167850 3.864096 1.088633 2.463318 3.398884 4.957474 2.156337 0.000000 5.287626 4.949078 5.518979 5.715304 7.334696 7.535388 7.675042 8.065372 3.442791 3.864995 2.168062 3.399078 4.958073 1.088624 2.464395 2.156327 4.299837 0.000000 6.100160 6.176222 6.210935 6.220057 8.302901 8.720269 8.724909 8.779767 3.941465 3.410930 3.410501 2.161638 4.294328 2.161469 4.294738 1.086237 2.487998 2.488226 0.000000 5.3609323 0.8152563 0.7143404 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= 209 RedAO= T EigKep= 3.27D-06 NBF= 209 NBsUse= 209 1.00D-06 EigRej= -1.00D+00 NBFU= 209 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= 217 217 217 217 217 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -311.499501452476 -311.499501452 1 3.100416262276e+02 -1.367191516137e+03 4.280447872306e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3932160000 LenX= 3932059598 LenY= 3932012068 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 19. Will process 20 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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. 5838 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=261669486. 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= 21945 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3932160000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 8.95D-15 1.67D-09 XBig12= 3.62D+02 1.08D+01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 8.95D-15 1.67D-09 XBig12= 1.68D+01 1.15D+00. 57 vectors produced by pass 2 Test12= 8.95D-15 1.67D-09 XBig12= 2.57D-01 1.15D-01. 57 vectors produced by pass 3 Test12= 8.95D-15 1.67D-09 XBig12= 1.43D-03 1.01D-02. 57 vectors produced by pass 4 Test12= 8.95D-15 1.67D-09 XBig12= 1.68D-06 2.83D-04. 53 vectors produced by pass 5 Test12= 8.95D-15 1.67D-09 XBig12= 1.40D-09 5.89D-06. 8 vectors produced by pass 6 Test12= 8.95D-15 1.67D-09 XBig12= 1.73D-12 1.70D-07. 2 vectors produced by pass 7 Test12= 8.95D-15 1.67D-09 XBig12= 4.12D-15 1.34D-08. 1 vectors produced by pass 8 Test12= 8.95D-15 1.67D-09 XBig12= 3.05D-16 4.57D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 349 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 224.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 378.661 51.715 159.625 -3.041 -33.582 135.594 319.820 37.377 158.276 0.445 -36.060 136.197 (Enter /mnt/data/applications/G16/g16/l716.exe) PT3306.300S 2022-03-28T15:36:38.000 -10.14866 -10.11747 -10.09327 -0.82965 -0.72384 -0.71552 -0.66137 -0.60639 -0.57847 -0.56511 -0.49147 -0.42959 -0.42417 -0.40068 -0.40058 -0.39406 -0.36515 -0.35029 -0.34163 -0.34125 -0.31683 -0.25087 -0.24035 -0.23040 -0.12552 -0.00089 0.01029 0.01049 0.01933 0.03320 0.03790 0.05250 0.05361 0.05907 0.06226 0.06832 0.07682 0.08821 0.09038 0.09450 0.10772 0.10793 0.11681 0.13172 0.13315 0.13947 0.14301 0.14919 0.15656 0.16756 0.16863 0.17402 0.17775 0.18506 0.19059 0.20741 0.21120 0.21518 0.21818 0.21896 0.22257 0.22787 0.23855 0.24318 0.24690 0.25902 0.26548 0.27224 0.27520 0.28538 0.31180 0.31931 0.34330 0.35121 0.35194 0.36929 0.41589 0.43555 0.46129 0.48695 0.49967 0.52319 0.52861 0.53606 0.54609 0.55038 0.55456 0.58018 0.58326 0.59583 0.60745 0.62512 0.62930 0.63797 0.64721 0.65420 0.66226 0.68458 0.70034 0.70411 0.71018 0.72398 0.72915 0.74488 0.75627 0.75919 0.81552 0.84371 0.84832 0.85696 0.86613 0.87721 0.89067 0.90739 0.91032 0.96307 0.98884 1.00924 1.02844 1.03809 1.05838 1.10040 1.21420 1.22559 1.23687 1.24418 1.26750 1.33259 1.37166 1.39646 1.48237 1.51009 1.52422 1.55361 1.56109 1.57016 1.58450 1.66514 1.67245 1.68498 1.71205 1.73289 1.77847 1.79690 1.82683 1.83652 1.85989 1.86283 1.94164 1.95305 2.00022 2.01037 2.01908 2.06831 2.25434 2.25751 2.28694 2.30491 2.35745 2.39493 2.42317 2.43465 2.46580 2.49629 2.50071 2.50624 2.51801 2.61957 2.66316 2.67327 2.71490 2.77695 2.80219 2.87686 2.89603 2.90400 2.92178 3.05561 3.08528 3.11974 3.13496 3.15865 3.18733 3.21539 3.23985 3.30765 3.30941 3.32445 3.33198 3.43923 3.61003 3.62899 3.72108 4.02752 4.03171 4.79731 23.30369 23.50451 23.52688 23.85224 23.87525 24.04095 24.05069 24.15005 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 C H H H C H H H C C C C H C H C H H H -0.572966 0.269260 0.274405 0.266292 -1.299416 0.186368 0.185562 0.186834 0.176608 -0.331197 -0.574291 -0.248329 0.212839 -0.320117 0.209644 -0.332063 0.234118 0.234153 0.242297 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 5 9 10 11 12 14 16 C C C C C C C C 0.236990 -0.740652 0.176608 -0.118358 -0.364646 -0.014211 -0.085964 -0.089766 -1.00000 -2.39855014e+00 4.90588148e-01 6.89589633e-02 3.78661490e+02 5.17146590e+01 1.59624839e+02 -3.04086156e+00 -3.35818115e+01 1.35593599e+02 -741.2046 -11.1930 -0.0006 -0.0006 0.0008 2.9599 32.5932 42.2338 49.6645 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -741.2045 39.1218 48.5957 55.6948 149.6697 197.9815 213.9302 225.4818 371.8771 405.2177 492.9112 508.5427 616.4078 628.7297 708.7501 727.9907 870.0733 899.5490 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