Gaussian 16 GINC-LOCALHOST GILBERTO SMD(DCM)-wB97x-D/def2-SVP ES64L-G16RevA.03 5-Feb-2025 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 14 14 (5D, 7F) def2SVP RwB97XD def2SVP FOpt #opt wB97xd/def2svp freq=noraman scrf=(solvent=DiChloroEthane,smd) temperature=413.15 nosymm 96.0856 0 1 AuxInfo=1/0/N:1;2;3;4;5;6;12;13;7;8;9;10;11;14/rA:14nC0C0C0C0C0C0H0H0H0H0H0C0C0H0/rB:;;;;;;;;;;;;;/rC:-1.4868,-1.674,0;-.0916,-1.674,0;.6059,-.4663,0;-.0917,.7422,-.0012;-1.4866,.7422,-.0017;-2.1842,-.466,-.0007;-2.0365,-2.6263,.0004;.4579,-2.6265,.0013;1.7056,-.4662,.0006;-2.0367,1.6945,-.0026;-3.2838,-.4658,-.0009;.6788,2.0756,-.0013;1.2798,3.1157,-.0014;1.8151,4.0421,-.0014; /home/gilberto/opt/g16/g16 Output=/home/gilberto/projects/G12/b/alkyne.log nprocshared=44 mem=120GB chk=0.chk # opt wB97xd/def2svp freq=noraman scrf=(solvent=DiChloroEthane,smd) te 1/18=20,19=15,26=3,38=1,112=413150/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=43,7=101,11=2,25=1,30=1,70=32201,71=1,72=10,74=-58/1,2,3 4//1 5/5=2,38=5,53=10/2 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=43,7=101,11=2,25=1,30=1,70=32205,71=1,72=10,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=10/2 7/30=1/1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 SMD(DCM)-wB97x-D/def2-SVP Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 1 1 2 2 3 3 4 4 5 5 6 12 13 2 6 7 3 8 4 9 5 12 6 10 11 13 14 1.3952 1.3948 1.0996 1.3947 1.0997 1.3954 1.0997 1.3948 1.54 1.3951 1.0998 1.0996 1.2012 1.07 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 7 7 3 8 8 4 9 9 5 12 12 6 10 10 5 11 11 119.9985 119.9972 120.0043 120.0086 119.9808 120.0106 119.9942 120.0128 119.993 119.994 119.9811 120.0249 120.0047 120.0113 119.984 120.0 120.008 119.992 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A19 A20 A21 A22 4 12 4 12 12 13 12 13 13 14 13 14 9 9 9 9 -1 -1 -2 -2 180.0 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.0 180.0 180.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 6 6 7 7 2 2 7 7 1 1 8 8 2 2 9 9 3 3 12 12 4 4 10 10 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 3 8 3 8 5 11 5 11 4 9 4 9 5 12 5 12 6 10 6 10 1 11 1 11 0.0323 179.9532 -179.9729 -0.052 0.0149 179.9892 -179.9798 -0.0056 -0.0568 179.9619 -179.9777 0.041 0.0341 -179.9964 -179.9846 -0.0151 0.0131 -179.9995 -179.9563 0.0311 -0.0376 179.9881 179.975 0.0007 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 14 1.00e+00 60 F Berny optimization. local minimum Step number 8 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01943 0.02153 0.02154 0.02154 0.02155 0.02155 0.02155 0.02156 0.02157 0.02187 0.03987 0.05848 0.08616 0.15255 0.15763 0.16000 0.16000 0.16016 0.19907 0.21981 0.22004 0.24898 0.31974 0.33707 0.33713 0.33723 0.33784 0.34084 0.37405 0.42124 0.42748 0.46138 0.46449 0.46656 0.48210 1.02518 -7.75740481e-10 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 2.63737 2.63744 2.06433 2.63138 2.06410 2.65514 2.06361 2.65515 2.71880 2.63136 2.06356 2.06419 2.29021 2.03605 2.09308 2.09532 2.09479 2.09848 2.09673 2.08797 2.09629 2.10018 2.08671 2.08376 2.09986 2.09957 2.09618 2.08677 2.10023 2.09858 2.09641 2.08820 3.14269 3.14009 3.14158 3.14160 -0.00001 3.14159 3.14159 0.00000 0.00001 -3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 -0.00000 0.00000 -3.14158 -3.14159 0.00001 -0.00000 3.14159 3.14158 -0.00002 -0.00000 3.14159 3.14159 -0.00000 -0.00000 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 -0.00001 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 -0.00001 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00002 0.00002 -0.00001 0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00007 0.00002 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -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 0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00003 -0.00003 0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00002 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 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00009 0.00003 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 2.63737 2.63745 2.06433 2.63138 2.06410 2.65514 2.06361 2.65515 2.71879 2.63136 2.06356 2.06419 2.29021 2.03605 2.09308 2.09532 2.09479 2.09848 2.09674 2.08797 2.09629 2.10017 2.08672 2.08376 2.09986 2.09957 2.09618 2.08678 2.10023 2.09858 2.09642 2.08819 3.14260 3.14012 3.14158 3.14161 -0.00001 3.14159 3.14159 0.00000 0.00001 -3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 -0.00000 0.00000 -3.14158 -3.14159 0.00001 -0.00000 3.14159 3.14158 -0.00002 -0.00000 3.14159 3.14159 -0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000002 0.000151 0.000035 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.092067e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 1 1 2 2 3 3 4 4 5 5 6 12 13 2 6 7 3 8 4 9 5 12 6 10 11 13 14 1.3956 1.3957 1.0924 1.3925 1.0923 1.405 1.092 1.405 1.4387 1.3925 1.092 1.0923 1.2119 1.0774 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 7 7 3 8 8 4 9 9 5 12 12 6 10 10 5 11 11 119.9245 120.0528 120.0227 120.234 120.1339 119.6321 120.1086 120.3317 119.5596 119.3909 120.3129 120.2963 120.1023 119.5631 120.3345 120.2397 120.1155 119.6448 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A19 A20 A21 4 12 4 12 13 12 13 14 13 9 9 9 -1 -1 -2 180.063 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.9138 179.9991 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 6 6 7 7 2 2 7 7 1 1 8 8 2 2 9 9 3 3 12 12 4 4 10 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 3 8 3 8 5 11 5 11 4 9 4 9 5 12 5 12 6 10 6 10 1 11 1 -0.0005 179.9999 179.9998 0.0002 0.0005 -179.9996 -179.9998 0.0001 0.0002 -179.9996 179.9997 -0.0001 0.0002 -179.9991 -180.0 0.0007 -0.0002 179.9998 179.9991 -0.0009 -0.0002 180.0 179.9998 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:1;2;3;4;5;6;12;13;7;8;9;10;11;14/rA:14nC0C0C0C0C0C0H0H0H0H0H0C0C0H0/rB:;;;;;;;;;;;;;/rC:-1.4868,-1.674,0;-.0916,-1.674,0;.6059,-.4663,0;-.0917,.7423,-.0012;-1.4866,.7422,-.0017;-2.1842,-.466,-.0007;-2.0365,-2.6263,.0004;.4579,-2.6265,.0013;1.7056,-.4662,.0006;-2.0367,1.6945,-.0026;-3.2838,-.4658,-.0009;.6788,2.0756,-.0013;1.2798,3.1157,-.0013;1.8151,4.0421,-.0014; 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Gaussian 16 GINC-LOCALHOST GILBERTO SMD(DCM)-wB97x-D/def2-SVP ES64L-G16RevA.03 RwB97XD def2SVP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:1;2;3;4;5;6;12;13;7;8;9;10;11;14/rA:14nC0C0C0C0C0C0H0H0H0H0H0C0C0H0/rB:;;;;;;;;;;;;;/rC:-1.4789,-1.6605,-.0001;-.0833,-1.6599,.0005;.6174,-.4566,.0001;-.0783,.7641,-.0008;-1.4833,.757,-.0013;-2.1756,-.4511,-.001;-2.0256,-2.6062,.0002;.4654,-2.6044,.0012;1.7094,-.4543,.0005;-2.0269,1.7041,-.002;-3.2679,-.4479,-.0014;.6412,2.01,-.0012;1.2462,3.0601,-.0015;1.7854,3.9929,-.0018; SMD(DCM)-wB97x-D/def2-SVP Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 1 1 2 2 3 3 4 4 5 5 6 12 13 2 6 7 3 8 4 9 5 12 6 10 11 13 14 1.3956 1.3957 1.0924 1.3925 1.0923 1.405 1.092 1.405 1.4387 1.3925 1.092 1.0923 1.2119 1.0774 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 7 7 3 8 8 4 9 9 5 12 12 6 10 10 5 11 11 119.9245 120.0528 120.0227 120.234 120.1339 119.6321 120.1086 120.3317 119.5596 119.3909 120.3129 120.2963 120.1023 119.5631 120.3345 120.2397 120.1155 119.6448 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A19 A20 A21 A22 4 12 4 12 12 13 12 13 13 14 13 14 9 9 9 9 -1 -1 -2 -2 180.063 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.9138 179.9991 180.0007 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 6 6 7 7 2 2 7 7 1 1 8 8 2 2 9 9 3 3 12 12 4 4 10 10 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 3 8 3 8 5 11 5 11 4 9 4 9 5 12 5 12 6 10 6 10 1 11 1 11 -0.0005 179.9999 179.9998 0.0002 0.0005 -179.9996 -179.9998 0.0001 0.0002 -179.9996 179.9997 -0.0001 0.0002 -179.9991 -180.0 0.0007 -0.0002 179.9998 179.9991 -0.0009 -0.0002 180.0 179.9998 0.0 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|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.01767 0.01828 0.01967 0.02083 0.02485 0.02580 0.02793 0.03015 0.03047 0.03311 0.05444 0.06656 0.10048 0.10788 0.11255 0.11642 0.12169 0.12465 0.16898 0.19277 0.19546 0.19666 0.29161 0.36343 0.36414 0.36541 0.36590 0.36675 0.37514 0.40563 0.43288 0.44042 0.48630 0.49155 0.52781 1.10639 Angle between quadratic step and forces= 38.42 degrees. 1 2 0.00003513 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 2.63737 2.63744 2.06433 2.63138 2.06410 2.65514 2.06361 2.65515 2.71880 2.63136 2.06356 2.06419 2.29021 2.03605 2.09308 2.09532 2.09479 2.09848 2.09673 2.08797 2.09629 2.10018 2.08671 2.08376 2.09986 2.09957 2.09618 2.08677 2.10023 2.09858 2.09641 2.08820 3.14269 3.14009 3.14158 3.14160 -0.00001 3.14159 3.14159 0.00000 0.00001 -3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 -0.00000 0.00000 -3.14158 -3.14159 0.00001 -0.00000 3.14159 3.14158 -0.00002 -0.00000 3.14159 3.14159 -0.00000 -0.00000 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 -0.00001 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 -0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00002 -0.00002 0.00000 -0.00002 0.00002 -0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00008 0.00003 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -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 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00002 -0.00002 0.00000 -0.00002 0.00002 -0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00008 0.00003 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 2.63736 2.63745 2.06433 2.63139 2.06410 2.65514 2.06361 2.65516 2.71879 2.63136 2.06356 2.06419 2.29022 2.03605 2.09307 2.09533 2.09479 2.09848 2.09675 2.08795 2.09629 2.10016 2.08673 2.08376 2.09985 2.09957 2.09618 2.08678 2.10022 2.09858 2.09642 2.08818 3.14261 3.14012 3.14158 3.14161 -0.00001 3.14159 3.14159 0.00000 0.00001 -3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 -0.00000 0.00000 -3.14158 -3.14159 0.00001 -0.00000 3.14159 3.14158 -0.00001 -0.00000 3.14159 3.14159 -0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000002 0.000151 0.000035 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.489771e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 1 1 2 2 3 3 4 4 5 5 6 12 13 2 6 7 3 8 4 9 5 12 6 10 11 13 14 1.3956 1.3957 1.0924 1.3925 1.0923 1.405 1.092 1.405 1.4387 1.3925 1.092 1.0923 1.2119 1.0774 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 7 7 3 8 8 4 9 9 5 12 12 6 10 10 5 11 11 119.9245 120.0528 120.0227 120.234 120.1339 119.6321 120.1086 120.3317 119.5596 119.3909 120.3129 120.2963 120.1023 119.5631 120.3345 120.2397 120.1155 119.6448 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A19 A20 A21 4 12 4 12 13 12 13 14 13 9 9 9 -1 -1 -2 180.063 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.9138 179.9991 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 6 6 7 7 2 2 7 7 1 1 8 8 2 2 9 9 3 3 12 12 4 4 10 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 3 8 3 8 5 11 5 11 4 9 4 9 5 12 5 12 6 10 6 10 1 11 1 -0.0005 179.9999 179.9998 0.0002 0.0005 -179.9996 -179.9998 0.0001 0.0002 -179.9996 179.9997 -0.0001 0.0002 -179.9991 -180.0 0.0007 -0.0002 179.9998 179.9991 -0.0009 -0.0002 180.0 179.9998 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 def2SVP (5D, 7F) 14 14 14 1.00e+00 60 F 0.000000 1.395637 0.000000 2.417410 1.392466 0.000000 2.800058 2.424046 1.405041 0.000000 2.417506 2.793176 2.426103 1.405046 0.000000 1.395676 2.416427 2.793041 2.423966 1.392458 0.000000 1.092398 2.160592 3.406827 3.892456 3.406694 2.160307 0.000000 2.161354 1.092274 2.153145 3.412088 3.885449 3.407590 2.491054 0.000000 3.408857 2.160389 1.092016 2.163446 3.414819 3.885050 4.310596 2.484002 0.000000 3.408926 3.885156 3.414814 2.163463 1.091986 2.160386 4.310351 4.977427 4.314945 0.000000 2.161232 3.407504 3.885361 3.412161 2.153312 1.092321 2.490317 4.311432 4.977369 2.484257 0.000000 4.238784 3.740751 2.466704 1.438726 2.466503 3.740561 5.331182 4.617712 2.685856 2.685575 4.617674 0.000000 5.450711 4.903720 3.572503 2.650653 3.571341 4.902830 6.543109 5.718062 3.544848 3.542825 5.716965 1.211928 0.000000 6.528140 5.953715 4.600269 3.728082 4.599515 5.953095 7.620538 6.728052 4.447890 4.446567 6.727352 2.289356 1.077429 0.000000 5.6720574 1.5223388 1.2002109 1 -308.071283597 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 10.1250, EpsInf= 2.0874) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=145868234. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 6.90D-15 2.22D-09 XBig12= 6.35D+01 4.46D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 6.90D-15 2.22D-09 XBig12= 5.57D+00 5.33D-01. 42 vectors produced by pass 2 Test12= 6.90D-15 2.22D-09 XBig12= 1.14D-01 6.62D-02. 42 vectors produced by pass 3 Test12= 6.90D-15 2.22D-09 XBig12= 1.17D-03 9.64D-03. 42 vectors produced by pass 4 Test12= 6.90D-15 2.22D-09 XBig12= 8.31D-06 6.06D-04. 42 vectors produced by pass 5 Test12= 6.90D-15 2.22D-09 XBig12= 3.63D-08 3.35D-05. 37 vectors produced by pass 6 Test12= 6.90D-15 2.22D-09 XBig12= 1.58D-10 1.77D-06. 10 vectors produced by pass 7 Test12= 6.90D-15 2.22D-09 XBig12= 6.03D-13 1.11D-07. 3 vectors produced by pass 8 Test12= 6.90D-15 2.22D-09 XBig12= 1.95D-15 6.77D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 302 with 45 vectors. Isotropic polarizability for W= 0.000000 111.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT1006.600S Wed Feb 5 19:11:30 2025 -10.30744 -10.30737 -10.30473 -0.96411 -0.88015 -0.84525 -0.82196 -0.71605 -0.70029 -0.63827 -0.60012 -0.56108 -0.55155 -0.52097 -0.51042 -0.48036 -0.44213 -0.43379 -0.40310 -0.36943 -0.34086 -0.31721 0.02643 0.05481 0.11582 0.15052 0.15596 0.19138 0.19353 0.20334 0.24019 0.24125 0.24915 0.29312 0.30829 0.36612 0.36899 0.38408 0.39518 0.39695 0.45677 0.48791 0.50451 0.51390 0.53261 0.53736 0.56017 0.56762 0.57488 0.61506 0.61672 0.63360 0.68363 0.68466 0.70034 0.70339 0.72631 0.73814 0.75983 0.77330 0.77702 0.78707 0.79631 0.79929 0.81745 0.84242 0.85539 0.88201 0.93483 0.94011 1.02286 1.02678 1.10409 1.16272 1.16365 1.25265 1.28546 1.31713 1.32015 1.32462 1.35581 1.38020 1.38136 1.39242 1.54484 1.60452 1.61290 1.61390 1.61739 1.74432 1.76467 1.79360 1.81680 1.83118 1.83253 1.84249 1.85138 1.88140 1.88891 1.90285 1.93868 2.00193 2.02028 2.05693 2.06368 2.06619 2.07110 2.08555 2.11468 2.18436 2.20353 2.21996 2.24241 2.32978 2.35915 2.37808 2.38631 2.39227 2.42855 2.44646 2.59686 2.66541 2.68730 2.72487 2.73228 2.81516 2.81555 2.89864 2.95625 2.97211 2.97827 3.07536 3.18080 3.22458 3.37836 3.68484 3.93030 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 C C C C C C H H H H H C C H -0.029315 -0.038787 -0.012518 -0.054859 -0.012186 -0.039227 0.052390 0.052080 0.044109 0.044141 0.052059 0.320495 -0.471903 0.093520 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 12 13 C C C C C C C C 0.023075 0.013293 0.031591 -0.054859 0.031956 0.012832 0.320495 -0.378383 0.00000 126.654 29.732 161.094 0.015 -0.049 46.050 104.242 20.759 128.290 0.012 -0.037 43.924 -10.5241 -0.0008 0.0003 0.0005 8.7131 12.8914 143.2684 166.2212 377.2944 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 143.2529 166.2207 377.2940 419.2330 473.6369 544.5782 569.7453 636.4967 714.4991 722.5299 740.0820 780.8012 798.6836 879.7944 969.5411 1018.5828 1025.5234 1049.7297 1058.2694 1105.6737 1168.4463 1187.7688 1236.5884 1324.4401 1361.8225 1484.3586 1534.7383 1660.8715 1691.7313 2238.4351 3208.2723 3214.7713 3221.6241 3227.4775 3233.0423 3451.0174 3.9765 3.7168 3.9057 2.8459 7.0606 5.1534 3.1915 6.1747 1.3211 1.6903 1.3311 5.6440 1.8687 1.2491 1.4353 5.8629 1.3802 1.3495 2.0765 1.4443 1.0847 1.1027 3.5467 1.5972 3.8413 2.4415 2.5105 6.1973 6.3449 5.8899 1.0872 1.0905 1.0947 1.0983 1.1018 1.1676 0.0481 0.0605 0.3276 0.2947 0.9332 0.9005 0.6104 1.4739 0.3974 0.5199 0.4295 2.0273 0.7023 0.5696 0.7949 3.5839 0.8552 0.8761 1.3701 1.0403 0.8726 0.9166 3.1954 1.6507 4.1973 3.1695 3.4840 10.0722 10.6988 17.3879 6.5935 6.6403 6.6940 6.7407 6.7851 8.1929 2.9069 1.9209 6.0400 0.0009 0.5575 9.1452 3.9935 0.4516 90.4834 26.8483 53.4443 4.9671 52.8107 0.0001 5.6060 1.1100 0.0019 0.0541 11.8796 15.5339 0.1370 0.2906 0.0349 0.3743 1.9706 11.1907 28.2144 1.6512 0.7858 12.2215 0.4038 0.9341 7.1428 12.9166 7.2203 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