Gaussian 16 GINC-KIMIK2142 LMORAN ch3nch AM64L-G16RevA.03 25-Mar-2022 Gaussian 16 25-Dec-2016 AM64L-G16RevA.03 7 7 (5D, 7F) 6-311+G(d) RB3LYP 6-311+G(d) FOpt #p opt freq b3lyp/6-311+g(d) scrf=(smd,solvent=water) nosymm empiricaldispersion=gd3 38.0281 1 1 AuxInfo=1/0/N:1,4,2/CRV:1.2,3.2/rA:7C2N2HCHHH/rB:s1;s1;s2;s4;s4;s4;/rC:;;;;;;; g16 /mnt/data/applications/G16/g16/l1.exe "/scratch/Gau-5067.inp" -scrdir="/scratch/" mem=16000MB nprocshared=12 #p opt freq b3lyp/6-311+g(d) scrf=(smd,solvent=water) nosymm empirical 1/18=20,19=15,26=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=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 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=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 1/18=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 ch3nch 1 2 3 4 5 6 7 12 14 1 12 1 1 1 12.0000000 14.0030740 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 2 1 0 1 1 1 -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 1 1 2 4 4 4 2 3 4 5 6 7 1.1512 1.0741 1.47 1.07 1.07 1.07 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 2 2 2 5 5 6 4 4 4 4 4 4 5 6 7 6 7 7 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A7 A8 A9 A10 2 1 2 1 1 2 1 2 3 4 3 4 7 7 7 7 -1 -1 -2 -2 180.0 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.9998 180.0 180.0 D1 5 4 7 6 120.0 estimate|D2E/DX2 0.10000e-02 0.10000e-05 F 7 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= 78 RedAO= T EigKep= 4.05D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Berny optimization. local minimum Step number 7 out of a maximum of 27 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00445 0.00766 0.05321 0.05895 0.08285 0.15195 0.16000 0.16000 0.16820 0.29801 0.36332 0.36977 0.37230 0.37249 1.31724 -2.93788668e-07 R1 R2 R3 R4 R5 R6 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 D1 2.14819 2.03776 2.69870 2.05683 2.05680 2.05620 1.88527 1.88535 1.88587 1.93512 1.93498 1.93515 3.14175 3.14442 3.14166 3.14143 2.15735 -0.00013 -0.00000 0.00026 0.00003 0.00003 0.00003 -0.00001 -0.00001 0.00005 -0.00001 -0.00000 -0.00001 0.00000 -0.00004 0.00000 -0.00000 -0.00003 -0.00001 -0.00001 0.00012 0.00001 0.00001 0.00000 -0.00005 -0.00005 -0.00003 0.00003 0.00005 0.00005 0.00044 -0.00013 -0.00000 -0.00000 0.00011 -0.00009 -0.00000 0.00078 0.00007 0.00008 0.00008 -0.00006 -0.00006 0.00025 -0.00015 0.00002 0.00001 -0.00028 -0.00038 0.00002 -0.00012 -0.00018 -0.00010 -0.00001 0.00090 0.00008 0.00009 0.00008 -0.00012 -0.00011 0.00022 -0.00012 0.00007 0.00006 0.00015 -0.00052 0.00002 -0.00013 -0.00006 2.14808 2.03776 2.69960 2.05691 2.05689 2.05628 1.88516 1.88524 1.88609 1.93500 1.93505 1.93521 3.14190 3.14391 3.14168 3.14130 2.15729 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000261 0.000074 0.000557 0.000316 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.468947e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 1 1 2 4 4 4 2 3 4 5 6 7 1.1368 1.0783 1.4281 1.0884 1.0884 1.0881 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 2 2 2 5 5 6 4 4 4 4 4 4 5 6 7 6 7 7 108.0182 108.0228 108.0523 110.8742 110.8663 110.876 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A7 A8 A9 A10 2 1 2 1 1 2 1 2 3 4 3 4 7 7 7 7 -1 -1 -2 -2 180.0088 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 180.1622 180.0039 179.9905 1 Grimme-D3 -0.0013245851 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 38.0281 AuxInfo=1/0/N:1,4,2/CRV:1.2,3.2/rA:7C2N2HCHHH/rB:s1;s1;s2;s4;s4;s4;/rC:;;;;;;; 0.000000 1.151228 0.000000 1.074105 2.225333 0.000000 2.621228 1.470000 3.695333 0.000000 3.144129 2.086720 4.175691 1.070000 0.000000 3.144129 2.086720 4.175691 1.070000 1.747303 0.000000 3.144127 2.086720 4.175688 1.070000 1.747303 1.747303 0.000000 164.2463484 8.8273609 8.8273608 -0.64187 -0.57280 -0.50634 -0.50634 -0.41052 -0.41052 -0.06321 -0.06321 0.00646 0.03151 0.03571 0.05216 0.05217 0.09109 0.09110 0.09709 0.12114 0.16109 0.16112 0.17026 0.19978 0.19978 0.20501 0.24629 0.28056 0.42226 0.42227 0.43379 0.49543 0.53066 0.53066 0.57202 0.57203 0.63442 0.69590 0.81011 0.81011 0.81814 0.86676 0.96381 1.12587 1.12587 1.18978 1.18978 1.21009 1.33900 1.51648 1.51648 1.55896 1.55897 1.70837 1.95553 1.96404 1.96404 2.33265 2.33266 2.46094 2.54881 2.54881 2.76779 2.81367 2.81367 2.96717 3.12912 3.12913 3.25180 3.79597 3.79597 3.80512 4.79592 23.46287 23.93419 35.63171 4.4192 0.0025 3.8860 5.8847 3.0045 -15.9496 -12.8059 0.0007 3.5752 0.0020 11.5882 -7.3659 -4.2222 0.0007 3.5752 0.0020 -22.0006 -1.0759 -36.1465 -20.7496 -0.0047 2.4307 -17.8576 1.0303 -12.9259 0.0006 -206.3194 -20.0721 -80.5797 -0.0354 -17.7994 -3.2390 -0.8705 -47.9553 2.4980 -54.1485 -52.1833 -17.1638 -0.0038 -16.8546 3.1750 0 0 0 0 0 0 0 38.0281 AuxInfo=1/0/N:1,4,2/CRV:1.2,3.2/rA:7C2N2HCHHH/rB:s1;s1;s2;s4;s4;s4;/rC:;;;;;;; 0.000000 1.136772 0.000000 1.078338 2.215110 0.000000 2.564858 1.428089 3.643195 0.000000 3.080047 2.045898 4.111400 1.088426 0.000000 3.080165 2.045948 4.111560 1.088414 1.792636 0.000000 3.082007 2.046081 4.114243 1.088095 1.792287 1.792383 0.000000 156.0774919 9.2010787 9.2009584 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= 81 81 81 81 81 MxSgAt= 7 MxSgA2= 7. 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= 78 RedAO= T EigKep= 3.78D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 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= 81 81 81 81 81 MxSgAt= 7 MxSgA2= 7. 1 1.73863043e+00 9.95100161e-04 1.52885756e+00 1 2 3 4 5 6 7 6 7 1 6 1 1 1 0.041052070 -0.000000206 -0.000000007 -0.012471070 -0.000038299 0.000000906 -0.003790221 0.000000087 0.000000005 -0.020325264 -0.000053313 0.000010506 -0.001464739 0.007076334 -0.012049190 -0.001464784 0.006907741 0.012136938 -0.001535991 -0.013892344 -0.000099158 0.041052070 0.011666443 (Enter /mnt/data/applications/G16/g16/l716.exe) Closed 1 1 1 -133.183344392546 -133.183352951214 -0.000008558668 -133.183352521962 0.000000429252 -133.183353437962 -0.000000916001 -133.183353464084 -0.000000026122 -133.183353467084 -0.000000003000 -133.183353467104 -0.000000000020 -133.183353467104 -0.000000000001 -133.183353467 8 1.325563154053e+02 -4.363201407895e+02 1.039971186434e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2097152000 LenX= 2092389291 LenY= 2092382289 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. (Enter /mnt/data/applications/G16/g16/l716.exe) PT646.400S 2022-03-25T14:54:52.000 Mulliken charges: 1 1 2 3 4 5 6 7 C N H C H H H 0.044825 0.276943 0.442833 -0.758572 0.331276 0.331279 0.331417 1.00000 -0.63643 -0.56796 -0.51337 -0.51335 -0.40711 -0.40707 -0.05819 -0.05818 0.00624 0.03276 0.03963 0.05297 0.05299 0.09095 0.09096 0.09765 0.13781 0.15646 0.15658 0.17614 0.20005 0.20007 0.20279 0.24544 0.28172 0.42293 0.42294 0.43448 0.50150 0.53276 0.53278 0.56339 0.56341 0.63631 0.68222 0.80915 0.80916 0.82544 0.86105 0.97917 1.12872 1.12872 1.18863 1.18865 1.21951 1.34671 1.52790 1.52817 1.57573 1.57595 1.72980 1.96894 1.96913 1.97210 2.33880 2.33918 2.47255 2.55305 2.55314 2.80384 2.81319 2.81340 2.99956 3.12302 3.12338 3.25345 3.80071 3.80072 3.82657 4.83800 23.48844 23.98164 35.67457 Mulliken charges: 1 1 2 3 4 5 6 7 C N H C H H H 0.051125 0.296611 0.443880 -0.771728 0.326683 0.326676 0.326753 1.00000 1.75636972e+00 2.32058298e-03 1.52880279e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.4642 0.0059 3.8858 5.9185 2.1387 -15.8004 -12.6557 -0.0024 3.6118 0.0050 10.9112 -7.0280 -3.8832 -0.0024 3.6118 0.0050 -26.1927 -1.1369 -35.7812 -20.7498 0.0049 1.7296 -17.8279 1.1452 -12.8078 -0.0013 -220.9005 -20.1178 -80.0319 -0.0245 -21.1931 -3.4319 -0.9197 -47.9288 2.7730 -53.5846 -52.1981 -17.0837 0.0061 -16.8610 3.4408 0 -133.1833535 2.163E-9 1.012E-4 8.1122121,-5.2251324,-2.8870797,-0.0018001,2.6852589,0.0036823 C01 [X(C2H4N1)] -0.8790068 0.0022191 -0.0001119 0.000129193 -0.000038112 -0.000000092 -0.000390624 0.000050132 0.000001967 0.000000774 -0.000026735 0.000001071 0.000177638 -0.000050343 -0.000003316 0.000012889 0.000033773 -0.000020599 0.000014914 0.000039253 0.000018077 0.000055216 -0.000007968 0.000002892 38.0281 AuxInfo=1/0/N:1,4,2/CRV:1.2,3.2/rA:7C2N2HCHHH/rB:s1;s1;s2;s4;s4;s4;/rC:;;;;;;; Gaussian 16 GINC-KIMIK2142 LMORAN ch3nch 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 38.0281 AuxInfo=1/0/N:1,4,2/CRV:1.2,3.2/rA:7C2N2HCHHH/rB:s1;s1;s2;s4;s4;s4;/rC:;;;;;;; ch3nch Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 12 14 1 12 1 1 1 12.0000000 14.0030740 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 2 1 0 1 1 1 3.6000000 4.5500000 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-5068.chk" Berny optimization. R1 R2 R3 R4 R5 R6 1 1 2 4 4 4 2 3 4 5 6 7 1.1368 1.0783 1.4281 1.0884 1.0884 1.0881 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 2 2 2 5 5 6 4 4 4 4 4 4 5 6 7 6 7 7 108.0182 108.0228 108.0523 110.8742 110.8663 110.876 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A7 A8 A9 A10 2 1 2 1 1 2 1 2 3 4 3 4 7 7 7 7 -1 -1 -2 -2 180.0088 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.1622 180.0039 179.9905 D1 5 4 7 6 123.6073 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. 0.00715 0.01792 0.05292 0.05686 0.08371 0.11413 0.11818 0.18962 0.19394 0.31649 0.35244 0.35384 0.36385 0.38367 1.39158 Angle between quadratic step and forces= 33.69 degrees. 1 2 0.00028531 0.00000005 0.00000004 0.00000000 R1 R2 R3 R4 R5 R6 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 D1 2.14819 2.03776 2.69870 2.05683 2.05680 2.05620 1.88527 1.88535 1.88587 1.93512 1.93498 1.93515 3.14175 3.14442 3.14166 3.14143 2.15735 -0.00013 -0.00000 0.00026 0.00003 0.00003 0.00003 -0.00001 -0.00001 0.00005 -0.00001 -0.00000 -0.00001 0.00000 -0.00004 0.00000 -0.00000 -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 -0.00010 -0.00000 0.00085 0.00007 0.00008 0.00006 -0.00013 -0.00013 0.00016 -0.00012 0.00011 0.00010 0.00020 -0.00051 -0.00001 -0.00006 -0.00001 -0.00010 -0.00000 0.00085 0.00007 0.00008 0.00006 -0.00013 -0.00013 0.00016 -0.00012 0.00011 0.00010 0.00020 -0.00051 -0.00001 -0.00006 -0.00001 2.14809 2.03776 2.69955 2.05690 2.05688 2.05626 1.88514 1.88523 1.88603 1.93500 1.93510 1.93525 3.14195 3.14391 3.14165 3.14136 2.15735 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000261 0.000074 0.000518 0.000285 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.359894e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 1 1 2 4 4 4 2 3 4 5 6 7 1.1368 1.0783 1.4281 1.0884 1.0884 1.0881 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 2 2 2 5 5 6 4 4 4 4 4 4 5 6 7 6 7 7 108.0182 108.0228 108.0523 110.8742 110.8663 110.876 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A7 A8 A9 A10 2 1 2 1 1 2 1 2 3 4 3 4 7 7 7 7 -1 -1 -2 -2 180.0088 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 180.1622 180.0039 179.9905 1 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 7 7 7 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 -0.0013534353 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.136772 0.000000 1.078338 2.215110 0.000000 2.564858 1.428089 3.643195 0.000000 3.080047 2.045898 4.111400 1.088426 0.000000 3.080165 2.045948 4.111560 1.088414 1.792636 0.000000 3.082007 2.046081 4.114243 1.088095 1.792287 1.792383 0.000000 156.0774919 9.2010787 9.2009584 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= 78 RedAO= T EigKep= 3.78D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 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= 81 81 81 81 81 MxSgAt= 7 MxSgA2= 7. 1 Closed 1 1 1 -133.183353467104 -133.183353467 1 1.325563149337e+02 -4.363201423239e+02 1.039971206494e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2097152000 LenX= 2092389291 LenY= 2092382289 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using compressed storage, NAtomX= 7. Will process 8 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111 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. 2122 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=15567273. 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= 3081 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 2097152000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 24 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 21 vectors produced by pass 0 Test12= 3.07D-15 4.17D-09 XBig12= 3.54D+01 3.71D+00. AX will form 21 AO Fock derivatives at one time. 21 vectors produced by pass 1 Test12= 3.07D-15 4.17D-09 XBig12= 9.78D+00 9.11D-01. 21 vectors produced by pass 2 Test12= 3.07D-15 4.17D-09 XBig12= 1.29D-01 8.80D-02. 21 vectors produced by pass 3 Test12= 3.07D-15 4.17D-09 XBig12= 1.71D-04 3.03D-03. 21 vectors produced by pass 4 Test12= 3.07D-15 4.17D-09 XBig12= 2.99D-07 1.70D-04. 9 vectors produced by pass 5 Test12= 3.07D-15 4.17D-09 XBig12= 3.97D-10 5.39D-06. 3 vectors produced by pass 6 Test12= 3.07D-15 4.17D-09 XBig12= 2.06D-13 1.06D-07. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 117 with 24 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 30.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 48.508 -0.020 21.598 0.000 -0.000 21.605 58.456 -0.037 22.531 0.001 0.000 22.537 (Enter /mnt/data/applications/G16/g16/l716.exe) PT330.100S 2022-03-25T14:55:20.000 -0.63643 -0.56796 -0.51337 -0.51335 -0.40711 -0.40707 -0.05819 -0.05818 0.00624 0.03276 0.03963 0.05297 0.05299 0.09095 0.09096 0.09765 0.13781 0.15646 0.15658 0.17614 0.20005 0.20007 0.20279 0.24544 0.28172 0.42293 0.42294 0.43448 0.50150 0.53276 0.53278 0.56339 0.56341 0.63631 0.68222 0.80915 0.80916 0.82544 0.86105 0.97917 1.12872 1.12872 1.18863 1.18865 1.21951 1.34671 1.52790 1.52817 1.57573 1.57595 1.72980 1.96894 1.96913 1.97210 2.33880 2.33918 2.47255 2.55305 2.55314 2.80384 2.81319 2.81340 2.99956 3.12302 3.12338 3.25345 3.80071 3.80072 3.82657 4.83800 23.48844 23.98164 35.67457 Mulliken charges: 1 1 2 3 4 5 6 7 C N H C H H H 0.051125 0.296611 0.443880 -0.771728 0.326683 0.326676 0.326753 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 4 C 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