Gaussian 16 GINC-COMP-3-25 MICNIC Scaling factors ES64L-G16RevC.01 25-Jul-2023 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 3 3 7 7 74 (5D, 7F) CC-pVTZ 2 2 C*V[C*(HCN)] C*V[C*(HCN)] RM062X CC-pVTZ FOpt #opt freq cc-pVTZ geom=connectivity m062x 26.017400000000002 0 1 AuxInfo=1/0/N:1,3/CRV:1.2,2.1/rA:3C2HN1/rB:s1;s1;/rC:;;; g16 /share/apps/G16revC.01/AVX2/g16/l1.exe "/scratch/25032.1.all.q/Gau-78155.inp" -scrdir="/scratch/25032.1.all.q/" nprocshared=4 mem=16GB chk=HCN.chk # opt freq cc-pVTZ geom=connectivity m062x 1/18=20,19=15,26=3,38=1,57=2/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=16,6=1,11=2,25=1,30=1,71=1,74=-55/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=16,6=1,11=2,25=1,30=1,71=1,74=-55/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=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 Scaling factors Berny optimization. R1 R2 1 1 2 3 1.0584 1.1572 estimate D2E/DX2|estimate D2E/DX2 A1 A2 2 2 1 1 3 3 -1 -2 -1 -2 180.0 estimate D2E/DX2|estimate D2E/DX2 180.0 40 7 19 19 A1 A2 B1 B2 33 7 17 17 A1 A2 B1 B2 121 85 23.8787384235 3 1.00e+00 60 F Berny optimization. local minimum Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.04904 0.04904 0.40362 1.29073 -7.41388944e-10 R1 R2 A1 A2 2.01422 2.15914 3.14159 3.14159 0.00000 0.00003 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00001 0.00002 0.00000 0.00000 2.01423 2.15916 3.14159 3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000015 0.000018 0.000012 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.709922e-10 Optimization completed. -- Stationary point found. R1 R2 1 1 2 3 1.0659 1.1426 -DE/DX = 0.0|-DE/DX = 0.0 A1 2 1 3 -1 -1 180.0 -DE/DX|=|0.0 1 10061001 10011000 10071001 26.017400000000002 AuxInfo=1/0/N:1,3/CRV:1.2,2.1/rA:3C2HN1/rB:s1;s1;/rC:;;; 0.000000 1.058432 0.000000 1.157150 2.215582 0.000000 CHN C*V 4 C2V 4 C1 1 10061001 10011000 10071001 26.017400000000002 AuxInfo=1/0/N:1,3/CRV:1.2,2.1/rA:3C2HN1/rB:s1;s1;/rC:;;; 0.0000000 44.3457140 44.3457140 -14.77986 -10.59606 -1.03101 -0.69161 -0.46619 -0.43242 -0.43242 0.05353 0.05353 0.07431 0.16040 0.33682 0.33682 0.38586 0.44155 0.51576 0.57715 0.57715 0.66816 0.66816 0.72768 0.72768 0.81924 1.01862 1.21404 1.21404 1.22551 1.22551 1.44552 1.55020 1.71387 1.71387 1.82319 2.05798 2.05798 2.21151 2.56914 2.64164 2.64164 2.65191 2.65191 2.76688 2.76688 2.93556 2.93556 3.09622 3.09622 3.14515 3.23593 3.23593 3.51964 3.51964 3.70454 3.96176 3.96176 3.98223 3.98223 4.03026 4.51045 4.51045 4.58940 4.58940 4.65214 4.65214 4.68876 5.04504 5.25866 5.25866 5.66776 6.15258 6.15258 6.37938 8.28016 14.47021 1-SG. 0.0000 0.0000 -3.0248 3.0248 -11.7618 -11.7618 -9.6357 0.0000 0.0000 0.0000 -0.7087 -0.7087 1.4174 0.0000 0.0000 0.0000 0.0000 0.0000 -7.4781 0.0000 0.0000 -0.2716 0.0000 0.0000 -0.2716 0.0000 -11.6943 -11.6943 -35.5181 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -3.8981 -9.0421 -9.0421 0.0000 0.0000 0.0000 10061001 10011000 10071001 26.017400000000002 AuxInfo=1/0/N:1,3/CRV:1.2,2.1/rA:3C2HN1/rB:s1;s1;/rC:;;; 0.000000 1.065878 0.000000 1.142566 2.208444 0.000000 CHN C*V 4 C2V 4 C1 1 10061001 10011000 10071001 26.017400000000002 AuxInfo=1/0/N:1,3/CRV:1.2,2.1/rA:3C2HN1/rB:s1;s1;/rC:;;; 0.0000000 45.2108148 45.2108148 = 1.03D-01 ExpMax= 1.14D+04 ExpMxC= 3.89D+02 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 (SG)|(SG)|(SG)|(SG)|(SG)|(PI)|(PI)|Virtual|(PI)|(PI)|(SG)|(SG)|(PI)|(PI)|(SG)|(SG)|(SG)|(PI)|(PI)|(DLTA)|(DLTA)|(PI)|(PI)|(SG)|(SG)|(DLTA)|(DLTA)|(PI)|(PI)|(SG)|(SG)|(PI)|(PI)|(SG)|(PI)|(PI)|(SG)|(SG)|(DLTA)|(DLTA)|(PHI)|(PHI)|(PI)|(PI)|(DLTA)|(DLTA)|(PI)|(PI)|(SG)|(PI)|(PI)|(DLTA)|(DLTA)|(SG)|(PHI)|(PHI)|(SG)|(PI)|(PI)|(DLTA)|(DLTA)|(PI)|(PI)|(DLTA)|(DLTA)|(SG)|(SG)|(PI)|(PI)|(SG)|(PI)|(PI)|(SG)|(SG)|(SG) 1 2 3 6 1 7 -0.000000000 -0.000000000 0.042209063 -0.000000000 -0.000000000 -0.006249936 -0.000000000 -0.000000000 -0.035959126 0.042209063 0.018600255 7 -93.4226607720 PT28.100S 2023-07-25T14:43:28.000 1-SG. Mulliken charges: 1 1 2 3 C H N -0.044377 0.147935 -0.103558 -0.00000 -14.77506 -10.59203 -1.03646 -0.68762 -0.46494 -0.43588 -0.43588 0.05869 0.05869 0.07377 0.16118 0.33678 0.33678 0.38592 0.44175 0.51728 0.57806 0.57806 0.66842 0.66842 0.72898 0.72898 0.82965 1.02672 1.21946 1.21946 1.22973 1.22973 1.43726 1.55824 1.71462 1.71462 1.84077 2.05570 2.05570 2.21050 2.57907 2.64810 2.64810 2.65195 2.65195 2.76723 2.76723 2.93502 2.93503 3.11368 3.11368 3.14855 3.24521 3.24521 3.51653 3.51653 3.69384 3.96714 3.96714 3.98460 3.98460 4.04652 4.52109 4.52109 4.58309 4.58309 4.66871 4.66871 4.68506 5.06058 5.27052 5.27052 5.68498 6.17316 6.17316 6.44310 8.21681 14.72694 1-SG. Mulliken charges: 1 1 2 3 C H N -0.054257 0.146351 -0.092093 0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.0000 -3.0335 3.0335 -11.7170 -11.7170 -9.6316 0.0000 0.0000 0.0000 -0.6951 -0.6951 1.3903 0.0000 0.0000 0.0000 0.0000 0.0000 -7.4932 0.0000 0.0000 -0.2696 0.0000 0.0000 -0.2696 0.0000 -11.5990 -11.5990 -34.9896 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -3.8663 -8.9480 -8.9480 0.0000 0.0000 0.0000 (SG)|(SG)|(SG)|(SG)|(SG)|(PI)|(PI)|Virtual|(PI)|(PI)|(SG)|(SG)|(PI)|(PI)|(SG)|(SG)|(SG)|(PI)|(PI)|(DLTA)|(DLTA)|(PI)|(PI)|(SG)|(SG)|(PI)|(PI)|(DLTA)|(DLTA)|(SG)|(SG)|(PI)|(PI)|(SG)|(PI)|(PI)|(SG)|(SG)|(DLTA)|(DLTA)|(PHI)|(PHI)|(PI)|(PI)|(DLTA)|(DLTA)|(PI)|(PI)|(SG)|(PI)|(PI)|(DLTA)|(DLTA)|(SG)|(PHI)|(PHI)|(PI)|(PI)|(SG)|(DLTA)|(DLTA)|(PI)|(PI)|(DLTA)|(DLTA)|(SG)|(SG)|(PI)|(PI)|(SG)|(PI)|(PI)|(SG)|(SG)|(SG) (SG)|(SG)|(SG)|(SG)|(SG)|(PI)|(PI)|Virtual|(PI)|(PI)|(SG)|(SG)|(PI)|(PI)|(SG)|(SG)|(SG)|(PI)|(PI)|(DLTA)|(DLTA)|(PI)|(PI)|(SG)|(SG)|(PI)|(PI)|(DLTA)|(DLTA)|(SG)|(SG)|(PI)|(PI)|(SG)|(PI)|(PI)|(SG)|(SG)|(DLTA)|(DLTA)|(PHI)|(PHI)|(PI)|(PI)|(DLTA)|(DLTA)|(PI)|(PI)|(SG)|(PI)|(PI)|(DLTA)|(DLTA)|(SG)|(PHI)|(PHI)|(PI)|(PI)|(SG)|(DLTA)|(DLTA)|(PI)|(PI)|(DLTA)|(DLTA)|(SG)|(SG)|(PI)|(PI)|(SG)|(PI)|(PI)|(SG)|(SG)|(SG) 0 1-SG -93.4226608 1.65E-9 1.376E-5 -0.5168099,-0.5168099,1.0336199,0.,0.,0. C*V [C*(H1C1N1)] 0. 0. -1.1934839 -0.000000000 -0.000000000 -0.000027755 -0.000000000 -0.000000000 -0.000002672 -0.000000000 -0.000000000 0.000030428 26.017400000000002 AuxInfo=1/0/N:1,3/CRV:1.2,2.1/rA:3C2HN1/rB:s1;s1;/rC:;;; Gaussian 16 GINC-COMP-3-25 MICNIC Scaling factors ES64L-G16RevC.01 2 C*V[C*(HCN)] RM062X CC-pVTZ Freq #NGeom=AllCheck Guess=TCheck SCRF=Check GenChk RM062X/CC-pVTZ Freq 10061001 10011000 10071001 26.017400000000002 AuxInfo=1/0/N:1,3/CRV:1.2,2.1/rA:3C2HN1/rB:s1;s1;/rC:;;; Scaling factors Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 Berny optimization. R1 R2 1 1 2 3 1.0659 1.1426 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 2 2 1 1 3 3 -1 -2 -1 -2 180.0 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.0 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. 0.06892 0.06892 0.40578 1.35901 R1 R2 A1 A2 2.01422 2.15914 3.14159 3.14159 0.00000 0.00003 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00000 0.00000 0.00001 0.00002 0.00000 0.00000 2.01423 2.15916 3.14159 3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000015 0.000017 0.000011 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.517064e-10 Optimization completed. -- Stationary point found. R1 R2 1 1 2 3 1.0659 1.1426 -DE/DX = 0.0|-DE/DX = 0.0 A1 2 1 3 -1 -1 180.0 -DE/DX|=|0.0 1 CC-pVTZ (5D, 7F) 40 7 19 19 A1 A2 B1 B2 33 7 17 17 A1 A2 B1 B2 74 121 85 7 7 24.1083510582 3 3 3 1.00e+00 60 F 0.000000 1.065878 0.000000 1.142566 2.208444 0.000000 CHN C*V 4 C2V 4 C1 1 10061001 10011000 10071001 26.017400000000002 AuxInfo=1/0/N:1,3/CRV:1.2,2.1/rA:3C2HN1/rB:s1;s1;/rC:;;; 0.0000000 45.2108148 45.2108148 (SG)|(SG)|(SG)|(SG)|(SG)|(PI)|(PI)|Virtual|(PI)|(PI)|(SG)|(SG)|(PI)|(PI)|(SG)|(SG)|(SG)|(PI)|(PI)|(DLTA)|(DLTA)|(PI)|(PI)|(SG)|(SG)|(PI)|(PI)|(DLTA)|(DLTA)|(SG)|(SG)|(PI)|(PI)|(SG)|(PI)|(PI)|(SG)|(SG)|(DLTA)|(DLTA)|(PHI)|(PHI)|(PI)|(PI)|(DLTA)|(DLTA)|(PI)|(PI)|(SG)|(PI)|(PI)|(DLTA)|(DLTA)|(SG)|(PHI)|(PHI)|(PI)|(PI)|(SG)|(DLTA)|(DLTA)|(PI)|(PI)|(DLTA)|(DLTA)|(SG)|(SG)|(PI)|(PI)|(SG)|(PI)|(PI)|(SG)|(SG)|(SG) 1 -93.4226607720 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111 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=7492629. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 9 vectors produced by pass 0 Test12= 3.91D-15 8.33D-09 XBig12= 1.35D+01 2.33D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 3.91D-15 8.33D-09 XBig12= 5.51D+00 8.43D-01. 9 vectors produced by pass 2 Test12= 3.91D-15 8.33D-09 XBig12= 9.04D-02 1.02D-01. 9 vectors produced by pass 3 Test12= 3.91D-15 8.33D-09 XBig12= 6.74D-04 9.04D-03. 9 vectors produced by pass 4 Test12= 3.91D-15 8.33D-09 XBig12= 3.56D-06 6.31D-04. 9 vectors produced by pass 5 Test12= 3.91D-15 8.33D-09 XBig12= 1.33D-08 3.67D-05. 5 vectors produced by pass 6 Test12= 3.91D-15 8.33D-09 XBig12= 4.21D-11 2.15D-06. 3 vectors produced by pass 7 Test12= 3.91D-15 8.33D-09 XBig12= 9.43D-14 1.00D-07. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 62 with 9 vectors. Isotropic polarizability for W= 0.000000 14.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT30.400S 2023-07-25T14:43:36.000 -14.77506 -10.59203 -1.03646 -0.68762 -0.46494 -0.43588 -0.43588 0.05869 0.05869 0.07377 0.16118 0.33678 0.33678 0.38592 0.44175 0.51728 0.57806 0.57806 0.66842 0.66842 0.72898 0.72898 0.82965 1.02672 1.21946 1.21946 1.22973 1.22973 1.43726 1.55824 1.71462 1.71462 1.84077 2.05570 2.05570 2.21050 2.57907 2.64810 2.64810 2.65195 2.65195 2.76723 2.76723 2.93502 2.93503 3.11368 3.11368 3.14855 3.24521 3.24521 3.51653 3.51653 3.69384 3.96714 3.96714 3.98460 3.98460 4.04652 4.52109 4.52109 4.58309 4.58309 4.66871 4.66871 4.68506 5.06058 5.27052 5.27052 5.68498 6.17316 6.17316 6.44310 8.21681 14.72694 1-SG. Mulliken charges: 1 1 2 3 C H N -0.054258 0.146351 -0.092093 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 3 C N 0.092093 -0.092093 0.00000 11.028 0.000 11.028 -0.000 -0.000 21.160 12.610 -0.000 12.610 -0.000 -0.000 30.050 -10.5700 -10.5700 -0.0015 -0.0014 -0.0010 782.9103 782.9103 2255.1562 3475.0667 1 2 3 4 PI|PI|SG|SG 782.9103 782.9103 2255.1562 3475.0667 1.3457 1.3457 4.8730 1.2038 0.4860 0.4860 14.6017 8.5651 34.9125 34.9125 2.7950 66.1328 -0.16 -0.00 -0.00 0.98 0.00 -0.00 0.07 0.00 0.00 0.00 -0.16 -0.00 -0.00 0.98 -0.00 -0.00 0.07 0.00 0.00 0.00 -0.40 -0.00 -0.00 -0.82 -0.00 -0.00 0.40 -0.00 -0.00 -0.13 0.00 0.00 0.99 0.00 0.00 0.04 6 1 7 298.150 1.00000 1 2 3 6 1 7 12.00000 1.00783 14.00307 27.01090 0.00000 39.91835 39.91835 0.0 -0.0 1.0 0.0 1.0 0.0 1.0 0.0 0.0 1 2.16978 43640.0 1126.43 1126.43 3244.67 4999.85 0.016622 0.019149 0.020093 -0.002727 -93.406039 -93.403512 -93.402567 -93.425388 12.016 6.331 48.030 0.000 0.000 0.000 0.889 2.981 35.816 0.592 1.987 11.770 10.535 1.363 0.444 0.179672e+02 1.254479 2.888546 0.794114e+09 8.899883 20.492737 0.236972e-07 -7.625303 -17.557908 0.104737e+01 0.020101 0.046283 0.100000e+01 0.000000 0.000000 0.551776e+07 6.741762 15.523482 0.137410e+03 2.138020 4.922972 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.0000 -3.0335 3.0335 -11.7170 -11.7170 -9.6316 0.0000 0.0000 0.0000 -0.6951 -0.6951 1.3903 0.0000 0.0000 0.0000 0.0000 0.0000 -7.4932 0.0000 0.0000 -0.2696 0.0000 0.0000 -0.2696 0.0000 -11.5990 -11.5990 -34.9896 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -3.8663 -8.9480 -8.9480 0.0000 0.0000 0.0000 (SG)|(SG)|(SG)|(SG)|(SG)|(PI)|(PI)|Virtual|(PI)|(PI)|(SG)|(SG)|(PI)|(PI)|(SG)|(SG)|(SG)|(PI)|(PI)|(DLTA)|(DLTA)|(PI)|(PI)|(SG)|(SG)|(PI)|(PI)|(DLTA)|(DLTA)|(SG)|(SG)|(PI)|(PI)|(SG)|(PI)|(PI)|(SG)|(SG)|(DLTA)|(DLTA)|(PHI)|(PHI)|(PI)|(PI)|(DLTA)|(DLTA)|(PI)|(PI)|(SG)|(PI)|(PI)|(DLTA)|(DLTA)|(SG)|(PHI)|(PHI)|(PI)|(PI)|(SG)|(DLTA)|(DLTA)|(PI)|(PI)|(DLTA)|(DLTA)|(SG)|(SG)|(PI)|(PI)|(SG)|(PI)|(PI)|(SG)|(SG)|(SG) 0 1-SG -93.4226608 3.051E-10 1.375E-5 0.0166216 0.0191492 -93.4035115 -93.4025674 -93.4253881 -0.5168099,-0.5168099,1.0336198,0.,0.,0. C*V [C*(H1C1N1)] 0. 0. -1.1934837 0.0616875 0. 0. 0. 0.0616875 0. 0. 0. -0.2455719 0.2541012 0. 0. 0. 0.2541012 0. 0. 0. 0.2572596 -0.3157887 0. 0. 0. -0.3157887 0. 0. 0. -0.0116876 11.0279778|0.|11.0279778|0.|0.|21.1600216 -0.000000000 -0.000000000 -0.000027741 -0.000000000 -0.000000000 -0.000002679 -0.000000000 -0.000000000 0.000030420 26.017400000000002 AuxInfo=1/0/N:1,3/CRV:1.2,2.1/rA:3C2HN1/rB:s1;s1;/rC:;;;