Gaussian 16 GINC-LOCALHOST KWY Title Card Required ES64L-G16RevC.01 20-Mar-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 3 3 20 20 50 (5D, 7F) def2SVP 2 2 C2V[C2(C),SGV(Cl2)] C2V[C2(C),SGV(Cl2)] RM062X def2SVP FOpt # opt=tight freq M062X/def2SVP SCRF(SMD,solvent=n-pentane) 82.9167 0 1 AuxInfo=1/0/N:1;2;3/rA:3nC0Cl0Cl0/rB:;;/rC:-2.5,2.6179,0;-4.26,2.6179,0;-1.9134,.9586,0; /home/kwy/g16/g16 Output=/home/kwy/Working/PTSSI/CCl2.log mem=110GB chk=CCl2.chk # opt=tight freq M062X/def2SVP SCRF(SMD,solvent=n-pentane) 1/7=10,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,25=1,30=1,70=32201,71=1,72=152,74=-55/1,2,3 4//1 5/5=2,38=5,53=152/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/7=10,18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,70=32205,71=1,72=152,74=-55/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=152/2 7//1,2,3,16 1/7=10,18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Title Card Required Berny optimization. R1 R2 1 1 2 3 1.76 1.76 estimate D2E/DX2|estimate D2E/DX2 A1 2 1 3 109.4712 estimate|D2E/DX2 22 6 8 17 A1 A2 B1 B2 20 6 8 16 A1 A2 B1 B2 99 53 114.5475097882 2 2.25e+00 60 F Berny optimization. local minimum Step number 5 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.21717 0.29539 0.44578 0.00000000e+00 R1 R2 A1 3.23828 3.23828 1.91209 0.00000 0.00000 0.00001 0.00002 0.00002 0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00002 3.23830 3.23830 1.91211 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000007 0.000027 0.000025 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -1.605613e-10 Optimization completed. -- Stationary point found. R1 R2 1 1 2 3 1.7136 1.7136 -DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 82.9167 AuxInfo=1/0/N:1;2;3/rA:3nC0Cl0Cl0/rB:;;/rC:-2.5,2.6179,0;-4.26,2.6179,0;-1.9134,.9586,0; 0.000000 1.760000 0.000000 1.760000 2.874068 0.000000 CCl2 C2V 4 C2V 4 C2 2 0 0 0 82.9167 AuxInfo=1/0/N:1;2;3/rA:3nC0Cl0Cl0/rB:;;/rC:0,0,.8637;0,1.437,-.1524;0,-1.437,-.1524; 47.7864103 3.4992235 3.2604712 -102.68122 -102.68117 -10.71450 -9.85207 -9.85204 -7.57783 -7.57781 -7.57347 -7.57347 -7.57112 -7.57111 -1.02483 -0.94789 -0.68115 -0.52651 -0.48061 -0.47502 -0.41135 -0.39508 -0.32658 -0.09049 0.05310 0.10394 0.37657 0.44978 0.51560 0.52307 0.56780 0.59515 0.73070 0.74963 0.78387 0.79428 0.80327 0.80334 0.82337 0.83519 0.83555 0.83985 0.89268 0.92197 0.95291 1.06574 1.21158 1.30817 1.76265 1.78685 1.83654 2.05382 2.16222 1-A1. -0.0000 0.0000 -1.2087 1.2087 -29.4851 -29.0602 -33.0809 -0.0000 -0.0000 -0.0000 1.0570 1.4819 -2.5388 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -10.4609 0.0000 0.0000 -1.3996 0.0000 0.0000 -4.5420 -0.0000 -29.5828 -315.6428 -73.9967 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -59.5582 -15.6278 -63.9365 -0.0000 -0.0000 -0.0000 0 0 0 82.9167 AuxInfo=1/0/N:1;2;3/rA:3nC0Cl0Cl0/rB:;;/rC:-2.5107,2.6028,0;-4.2243,2.6041,0;-1.9383,.9876,0; 0.000000 1.713625 0.000000 1.713625 2.799778 0.000000 CCl2 C2V 4 C2V 4 C2 2 0 0 0 82.9167 AuxInfo=1/0/N:1;2;3/rA:3nC0Cl0Cl0/rB:;;/rC:0,0,.8401;0,1.3999,-.1483;0,-1.3999,-.1483; 50.5118744 3.6873870 3.4365197 = 1.31D-01 ExpMax= 1.04D+04 ExpMxC= 1.57D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. : IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 (B2)|(A1)|(A1)|(B2)|(A1)|(B2)|(A1)|(B2)|(A2)|(B1)|(A1)|(A1)|(B2)|(A1)|(B2)|(A1)|(B1)|(A2)|(B2)|(A1) (B1)|(A1)|(B2)|(A1)|(B2)|(A1)|(B1)|(A1)|(B2)|(A2)|(A1)|(B2)|(B1)|(A2)|(B1)|(B2)|(B2)|(A1)|(A1)|(A1)|(A2)|(B1)|(B2)|(A1)|(B2)|(B1)|(A2)|(A1)|(A1)|(B2) 1 2 3 6 17 17 -0.010699573 -0.015131088 0.000000000 0.019833269 -0.002676091 -0.000000000 -0.009133697 0.017807179 -0.000000000 0.019833269 0.011276676 7 -958.024330677 PT84.100S 2024-03-20T21:30:14.000 1-A1. Mulliken charges: 1 1 2 3 C Cl Cl 0.069337 -0.034669 -0.034669 0.00000 -102.68192 -102.68187 -10.69961 -9.85371 -9.85368 -7.57941 -7.57940 -7.57517 -7.57517 -7.57268 -7.57266 -1.04077 -0.95397 -0.68076 -0.53417 -0.48875 -0.48450 -0.41338 -0.39477 -0.31747 -0.08185 0.07612 0.12662 0.36855 0.44146 0.51991 0.52902 0.56098 0.59741 0.72114 0.73381 0.77843 0.78757 0.79978 0.79982 0.82245 0.83660 0.85466 0.85595 0.89519 0.92599 0.95452 1.07841 1.23304 1.33858 1.78402 1.81198 1.86785 2.07536 2.19452 1-A1. Mulliken charges: 1 1 2 3 C Cl Cl 0.032857 -0.016429 -0.016429 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0000 -0.0000 -1.4375 1.4375 -29.3413 -28.7518 -33.2736 -0.0000 -0.0000 -0.0000 1.1143 1.7037 -2.8180 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -10.7957 0.0000 0.0000 -1.4573 0.0000 0.0000 -4.4323 -0.0000 -29.3684 -299.9649 -73.0747 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -56.6986 -15.4379 -61.0138 0.0000 -0.0000 -0.0000 (B1)|(A1)|(B2)|(A1)|(B2)|(A1)|(B1)|(A1)|(B2)|(A2)|(A1)|(B2)|(B1)|(A2)|(B1)|(B2)|(A1)|(B2)|(A1)|(A1)|(A2)|(B1)|(B2)|(A1)|(B2)|(B1)|(A2)|(A1)|(A1)|(B2) (B1)|(A1)|(B2)|(A1)|(B2)|(A1)|(B1)|(A1)|(B2)|(A2)|(A1)|(B2)|(B1)|(A2)|(B1)|(B2)|(A1)|(B2)|(A1)|(A1)|(A2)|(B1)|(B2)|(A1)|(B2)|(B1)|(A2)|(A1)|(A1)|(B2) (B2)|(A1)|(A1)|(B2)|(A1)|(B2)|(A1)|(A2)|(B1)|(B2)|(A1)|(A1)|(B2)|(A1)|(B2)|(A1)|(B1)|(A2)|(B2)|(A1) (B2)|(A1)|(A1)|(B2)|(A1)|(B2)|(A1)|(A2)|(B1)|(B2)|(A1)|(A1)|(B2)|(A1)|(B2)|(A1)|(B1)|(A2)|(B2)|(A1) 0 1-A1 -958.0243307 5.05E-9 2.691E-6 0.1460353,-0.9744944,0.8284591,-1.5847917,0.,0. C02V [C2(C1),SGV(Cl2)] -0.3265328 -0.4617751 0. 0.000000459 0.000000649 0.000000000 -0.000004856 0.000002947 -0.000000000 0.000004397 -0.000003596 -0.000000000 82.9167 AuxInfo=1/0/N:1;2;3/rA:3nC0Cl0Cl0/rB:;;/rC:-2.5107,2.6028,0;-4.2243,2.6041,0;-1.9383,.9876,0; Gaussian 16 GINC-LOCALHOST KWY Title Card Required ES64L-G16RevC.01 2 C2V[C2(C),SGV(Cl2)] RM062X def2SVP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM062X/def2SVP Freq 0 0 0 82.9167 AuxInfo=1/0/N:1;2;3/rA:3nC0Cl0Cl0/rB:;;/rC:-2.5107,2.6028,0;-4.2243,2.6041,0;-1.9383,.9876,0; Title Card Required Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 Berny optimization. R1 R2 1 1 2 3 1.7136 1.7136 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 2 1 3 109.5547 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. 0.17128 0.21709 0.44106 R1 R2 A1 3.23828 3.23828 1.91209 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00001 0.00001 0.00002 3.23830 3.23830 1.91211 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000007 0.000028 0.000026 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -1.619927e-10 Optimization completed. -- Stationary point found. R1 R2 1 1 2 3 1.7136 1.7136 -DE/DX = 0.0|-DE/DX = 0.0 1 def2SVP (5D, 7F) 22 6 8 17 A1 A2 B1 B2 20 6 8 16 A1 A2 B1 B2 50 99 53 20 20 117.6193652548 3 3 2 2.25e+00 60 F 0.000000 1.713625 0.000000 1.713625 2.799778 0.000000 CCl2 C2V 4 C2V 4 C2 2 0 0 0 82.9167 AuxInfo=1/0/N:1;2;3/rA:3nC0Cl0Cl0/rB:;;/rC:0,0,.8401;0,1.3999,-.1483;0,-1.3999,-.1483; 50.5118744 3.6873870 3.4365197 (B2)|(A1)|(A1)|(B2)|(A1)|(B2)|(A1)|(A2)|(B1)|(B2)|(A1)|(A1)|(B2)|(A1)|(B2)|(A1)|(B1)|(A2)|(B2)|(A1) (B1)|(A1)|(B2)|(A1)|(B2)|(A1)|(B1)|(A1)|(B2)|(A2)|(A1)|(B2)|(B1)|(A2)|(B1)|(B2)|(A1)|(B2)|(A1)|(A1)|(A2)|(B1)|(B2)|(A1)|(B2)|(B1)|(A2)|(A1)|(A1)|(B2) 1 -958.024330677 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 1.8371, EpsInf= 1.8428) 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 symmetry-blocked form, NReq=14805683. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. 9 vectors produced by pass 0 Test12= 6.67D-15 1.11D-08 XBig12= 3.38D+01 4.00D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 6.67D-15 1.11D-08 XBig12= 3.21D+00 9.73D-01. 9 vectors produced by pass 2 Test12= 6.67D-15 1.11D-08 XBig12= 1.44D-01 1.83D-01. 9 vectors produced by pass 3 Test12= 6.67D-15 1.11D-08 XBig12= 8.46D-03 2.43D-02. 9 vectors produced by pass 4 Test12= 6.67D-15 1.11D-08 XBig12= 1.11D-04 4.81D-03. 9 vectors produced by pass 5 Test12= 6.67D-15 1.11D-08 XBig12= 7.75D-07 3.20D-04. 8 vectors produced by pass 6 Test12= 6.67D-15 1.11D-08 XBig12= 3.01D-09 1.73D-05. 4 vectors produced by pass 7 Test12= 6.67D-15 1.11D-08 XBig12= 9.15D-12 9.41D-07. 2 vectors produced by pass 8 Test12= 6.67D-15 1.11D-08 XBig12= 2.43D-14 3.56D-08. InvSVY: IOpt=1 It= 1 EMax= 5.24D-16 Solved reduced A of dimension 68 with 9 vectors. Isotropic polarizability for W= 0.000000 30.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT43.200S 2024-03-20T21:30:17.000 -102.68192 -102.68187 -10.69961 -9.85371 -9.85368 -7.57941 -7.57940 -7.57517 -7.57517 -7.57268 -7.57266 -1.04077 -0.95397 -0.68076 -0.53417 -0.48875 -0.48450 -0.41338 -0.39477 -0.31747 -0.08185 0.07612 0.12662 0.36855 0.44146 0.51991 0.52902 0.56098 0.59741 0.72114 0.73381 0.77843 0.78757 0.79978 0.79982 0.82245 0.83660 0.85466 0.85595 0.89519 0.92599 0.95452 1.07841 1.23304 1.33858 1.78402 1.81198 1.86785 2.07536 2.19452 1-A1. Mulliken charges: 1 1 2 3 C Cl Cl 0.032857 -0.016429 -0.016429 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 C Cl Cl 0.032857 -0.016429 -0.016429 -0.00000 17.912 0.000 49.105 0.000 0.000 24.863 22.607 0.000 62.018 0.000 0.000 32.184 -40.7616 -30.8336 -8.8568 -0.0017 0.0033 0.0062 352.1970 757.6272 795.9241 1 2 3 A1 A1 B2 352.1970 757.6272 795.9229 29.4123 14.3032 13.8622 2.1496 4.8372 5.1740 0.0237 54.0742 432.8952 -0.00 0.00 -0.49 0.00 0.61 0.08 -0.00 -0.61 0.08 0.00 0.00 0.95 -0.00 0.15 -0.16 -0.00 -0.15 -0.16 0.00 0.96 -0.00 0.00 -0.16 0.12 -0.00 -0.16 -0.12 6 17 17 298.150 1.00000 1 2 3 6 17 17 12.00000 34.96885 34.96885 81.93771 35.72905 489.43634 525.16539 0.0 0.0 1.0 1.0 0.0 0.0 -0.0 1.0 -0.0 asymmetric 2 2.42419 0.17697 0.16493 50.51187 3.68739 3.43652 11398.9 506.73 1090.06 1145.16 0.004342 0.007704 0.008648 -0.021329 -958.019989 -958.016627 -958.015682 -958.045659 4.834 8.913 63.092 0.000 0.000 0.000 0.889 2.981 39.124 0.889 2.981 22.356 3.057 2.951 1.612 1 0.729 1.571 1.156 0.646317e+10 9.810446 22.589386 0.641869e+12 11.807447 27.187650 0.129254e-01 -1.888556 -4.348562 1 0.523104e+00 -0.281412 -0.647975 0.128364e+01 0.108445 0.249703 1 0.122363e+01 0.087650 0.201820 0.100000e+01 0.000000 0.000000 0.291528e+08 7.464680 17.188060 0.171523e+05 4.234322 9.749888 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0000 0.0000 -1.4375 1.4375 -29.3413 -28.7518 -33.2736 -0.0000 -0.0000 0.0000 1.1143 1.7037 -2.8180 -0.0000 -0.0000 0.0000 0.0000 0.0000 -10.7957 0.0000 0.0000 -1.4573 0.0000 -0.0000 -4.4323 -0.0000 -29.3684 -299.9649 -73.0747 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -56.6986 -15.4379 -61.0138 -0.0000 -0.0000 -0.0000 (B1)|(A1)|(B2)|(A1)|(B2)|(A1)|(B1)|(A1)|(B2)|(A2)|(A1)|(B2)|(B1)|(A2)|(B1)|(B2)|(A1)|(B2)|(A1)|(A1)|(A2)|(B1)|(B2)|(A1)|(B2)|(B1)|(A2)|(A1)|(A1)|(B2) (B2)|(A1)|(A1)|(B2)|(A1)|(B2)|(A1)|(A2)|(B1)|(B2)|(A1)|(A1)|(B2)|(A1)|(B2)|(A1)|(B1)|(A2)|(B2)|(A1) 0 1-A1 -958.0243307 8.906E-10 2.691E-6 0.0043416 0.0077042 -958.0166265 -958.0156823 -958.0456592 0.1460354,-0.9744944,0.828459,-1.5847918,0.,0. C02V [C2(C1),SGV(Cl2)] -0.3265328 -0.4617752 0. 1.5933366 -0.6292586 0. -0.6292586 1.1484183 0. 0. 0. -0.3020595 -1.3530896 0.3537986 0. -0.1179586 -0.0177879 0. 0. 0. 0.1510298 -0.2402471 0.27546 0. 0.7472172 -1.1306304 0. 0. 0. 0.1510298 41.0241057|-11.4276563|32.9441612|0.|0.|17.9117055 0.000000458 0.000000648 -0.000000000 -0.000004857 0.000002948 -0.000000000 0.000004398 -0.000003596 0.000000000 82.9167 AuxInfo=1/0/N:1;2;3/rA:3nC0Cl0Cl0/rB:;;/rC:-2.5107,2.6028,0;-4.2243,2.6041,0;-1.9383,.9876,0;