Gaussian 16 GINC-KWY-DESKTOP KWY Title Card Required ES64L-G16RevC.01 19-Feb-2025 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 11 11 (5D, 7F) def2SVP RwB97XD def2SVP FOpt #opt=(calcfc,gdiis) freq wb97xd scrf=(solvent=diethylether) nosymm def2svp 50.0388 0 1 AuxInfo=1/0/N:2,1,3,10/E:(2,3)/rA:11nCCCHHHHHHNH/rB:s1;s2;s1;s1;s2;s2;s3;s3;s1s3;s10;/rC:1.6648,.4203,.0712;.5629,.8472,1.0387;-.0981,1.3911,-.2261;2.2988,1.2419,-.1897;2.325,-.388,.3072;.7653,1.4732,1.8825;.0329,.0054,1.4327;.3292,2.3264,-.5218;-1.1577,1.5299,-.2801;.5641,.253,-.9086;.0708,-.6105,-.8035; /home/kwy/g16/g16 Output=/mnt/Scratch/Working/Cody/NSF5/PCM/Properties/Azetidine_2.log mem=280GB chk=Azetidine_2.chk # opt=(calcfc,gdiis) freq wb97xd scrf=(solvent=diethylether) nosymm de 1/10=4,18=20,19=11,26=3,38=1/1,3 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=2201,71=2,72=8,74=-58,140=1/1,2,3 4//1 5/5=2,38=5,53=8/2 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=1,25=1,30=1/1,2,3,16 1/10=4,18=20,19=11,26=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=2205,71=1,72=8,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=8/2 7/30=1/1,2,3,16 1/18=20,19=11,26=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 Title Card Required Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 1 1 1 1 2 2 2 3 3 3 10 2 4 5 10 3 6 7 8 9 10 11 1.5273 1.07 1.07 1.4831 1.5273 1.07 1.07 1.07 1.07 1.4831 1.0 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 2 2 2 4 4 5 1 1 1 3 3 6 2 2 2 8 8 9 1 1 3 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 10 10 10 4 5 10 5 10 10 3 6 7 6 7 7 8 9 10 9 10 10 3 11 11 111.5491 121.1017 85.1001 105.5582 111.426 121.2275 83.5222 121.7811 111.7635 121.7811 111.7635 105.2781 111.5491 121.1017 85.1001 105.5582 111.426 121.2275 86.6038 113.2041 113.2041 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 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 4 4 4 5 5 5 10 10 10 2 2 4 4 5 5 1 1 1 6 6 6 7 7 7 2 2 8 8 9 9 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 2 2 2 2 2 2 2 2 2 10 10 10 10 10 10 3 3 3 3 3 3 3 3 3 10 10 10 10 10 10 3 6 7 3 6 7 3 6 7 3 11 3 11 3 11 8 9 10 8 9 10 8 9 10 1 11 1 11 1 11 78.9297 -44.6572 -170.1868 -155.9691 80.4439 -45.0857 -32.1912 -155.7781 78.6923 33.0967 -80.7317 -78.1493 168.0223 156.7606 42.9322 -78.9297 155.9691 32.1912 44.6572 -80.4439 155.7781 170.1868 45.0857 -78.6923 -33.0967 80.7317 78.1493 -168.0223 -156.7606 -42.9322 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 11 1.00e+00 60 F Berny optimization. local minimum Step number 18 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00214 0.01321 0.01734 0.03509 0.03977 0.04446 0.04794 0.04950 0.05445 0.05892 0.05992 0.07437 0.07667 0.08072 0.10841 0.17815 0.18895 0.19838 0.28679 0.31492 0.39986 0.40273 0.40305 0.40753 0.40935 0.42097 0.52793 1 2 0.00041069 0.00000010 0.00000181 0.00000180 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 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 2.91210 2.08400 2.09089 2.77955 2.91199 2.07624 2.07483 2.08403 2.09086 2.77972 1.92218 2.05164 1.95413 1.55365 1.88764 2.00875 1.99474 1.49596 1.96625 2.05033 1.96620 2.05014 1.90773 2.05161 1.95451 1.55363 1.88757 2.00850 1.99475 1.58628 2.01884 2.01896 2.35637 0.38791 -1.85274 -1.72581 2.58891 0.34826 0.29690 -1.67155 2.37098 -0.31063 -2.39153 -2.40823 1.79406 1.67458 -0.40631 -2.35604 1.72590 -0.29689 -0.38753 -2.58877 1.67163 1.85289 -0.34835 -2.37114 0.31064 2.39144 2.40814 -1.79425 -1.67499 0.40580 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 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 0.00000 -0.00003 -0.00002 0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00011 -0.00009 -0.00010 0.00003 0.00006 -0.00002 -0.00006 -0.00003 0.00006 -0.00002 0.00005 -0.00001 0.00011 -0.00010 -0.00011 0.00004 0.00006 -0.00002 -0.00007 0.00005 0.00005 0.00054 0.00059 0.00058 0.00059 0.00065 0.00063 0.00051 0.00056 0.00055 -0.00054 -0.00057 -0.00062 -0.00066 -0.00070 -0.00073 -0.00054 -0.00060 -0.00051 -0.00060 -0.00066 -0.00057 -0.00059 -0.00065 -0.00056 0.00054 0.00057 0.00061 0.00065 0.00070 0.00074 0.00002 0.00000 0.00000 0.00002 -0.00000 0.00001 0.00001 0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00001 0.00003 -0.00002 -0.00000 0.00001 -0.00004 0.00000 -0.00003 0.00004 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00002 0.00003 0.00003 -0.00001 0.00002 0.00002 -0.00001 0.00000 -0.00000 -0.00004 -0.00000 -0.00002 -0.00001 -0.00003 -0.00003 -0.00005 -0.00001 0.00001 -0.00000 0.00001 0.00002 0.00001 0.00004 0.00006 0.00005 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00002 0.00001 -0.00001 -0.00000 0.00001 -0.00002 0.00001 0.00012 -0.00012 -0.00011 0.00004 0.00008 -0.00003 -0.00006 -0.00001 0.00002 -0.00002 0.00003 0.00003 0.00010 -0.00010 -0.00010 0.00003 0.00006 -0.00002 -0.00006 0.00005 0.00007 0.00057 0.00062 0.00058 0.00062 0.00066 0.00062 0.00051 0.00056 0.00051 -0.00054 -0.00059 -0.00063 -0.00069 -0.00073 -0.00078 -0.00055 -0.00059 -0.00051 -0.00059 -0.00063 -0.00055 -0.00055 -0.00059 -0.00051 0.00054 0.00058 0.00062 0.00066 0.00070 0.00074 2.91209 2.08400 2.09090 2.77955 2.91197 2.07625 2.07482 2.08403 2.09087 2.77970 1.92219 2.05176 1.95401 1.55354 1.88768 2.00884 1.99470 1.49590 1.96624 2.05035 1.96618 2.05017 1.90776 2.05172 1.95441 1.55353 1.88761 2.00856 1.99473 1.58622 2.01889 2.01903 2.35695 0.38853 -1.85216 -1.72520 2.58958 0.34888 0.29742 -1.67099 2.37150 -0.31117 -2.39212 -2.40887 1.79337 1.67386 -0.40710 -2.35659 1.72531 -0.29740 -0.38812 -2.58940 1.67107 1.85234 -0.34894 -2.37165 0.31118 2.39202 2.40876 -1.79359 -1.67429 0.40654 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000005 0.000002 0.001249 0.000411 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.350861e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 1 1 1 1 2 2 2 3 3 3 10 2 4 5 10 3 6 7 8 9 10 11 1.541 1.1028 1.1065 1.4709 1.541 1.0987 1.098 1.1028 1.1064 1.471 1.0172 -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 2 2 2 4 4 5 1 1 1 3 3 6 2 2 2 8 8 9 1 1 3 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 10 10 10 4 5 10 5 10 10 3 6 7 6 7 7 8 9 10 9 10 10 3 11 11 117.5504 111.9633 89.0173 108.154 115.0931 114.2901 85.7123 112.658 117.4753 112.6547 117.4645 109.3051 117.5489 111.9855 89.0163 108.15 115.0786 114.2905 90.8871 115.6709 115.6778 -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 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 4 4 4 5 5 5 10 10 10 2 2 4 4 5 5 1 1 1 6 6 6 7 7 7 2 2 8 8 9 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 2 2 2 2 2 2 2 2 2 10 10 10 10 10 10 3 3 3 3 3 3 3 3 3 10 10 10 10 10 3 6 7 3 6 7 3 6 7 3 11 3 11 3 11 8 9 10 8 9 10 8 9 10 1 11 1 11 1 135.0102 22.2258 -106.154 -98.8819 148.3338 19.954 17.0113 -95.773 135.8472 -17.798 -137.0244 -137.9817 102.7919 95.9464 -23.2801 -134.9914 98.8869 -17.0103 -22.2038 -148.3255 95.7773 106.1626 -19.9591 -135.8563 17.7986 137.0191 137.9764 -102.8031 -95.97 -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 0 0 0 0 0 0 0 0 0 0 0 50.0388 AuxInfo=1/0/N:2,1,3,10/E:(2,3)/rA:11nCCCHHHHHHNH/rB:s1;s2;s1;s1;s2;s2;s3;s3;s1s3;s10;/rC:1.6648,.4203,.0712;.5629,.8472,1.0387;-.0981,1.3911,-.2261;2.2988,1.2419,-.1897;2.325,-.388,.3072;.7653,1.4732,1.8826;.0329,.0054,1.4327;.3292,2.3265,-.5218;-1.1577,1.5299,-.2801;.5641,.253,-.9087;.0708,-.6105,-.8035; 0.000000 1.527253 0.000000 2.034381 1.527253 0.000000 1.070000 2.162834 2.401802 0.000000 1.070000 2.272814 3.053039 1.704102 0.000000 2.280076 1.070000 2.280076 2.588290 2.894511 0.000000 2.165461 1.070000 2.165461 3.048838 2.583664 1.700933 0.000000 2.401802 2.162834 1.070000 2.272806 3.469631 2.588290 3.048838 0.000000 3.053039 2.272814 1.070000 3.469631 4.018985 2.894511 2.583664 1.704102 0.000000 1.483126 2.035981 1.483126 2.122258 2.233836 3.052898 2.413620 2.122258 2.233836 0.000000 2.090069 2.400135 2.090069 2.961725 2.522786 3.469691 2.319775 2.961725 2.522786 1.000000 0.000000 11.8341162 11.3477200 7.2906609 -0.79663 -0.76084 -0.68548 -0.60010 -0.54181 -0.48458 -0.48301 -0.45750 -0.42305 -0.40915 -0.28959 0.15032 0.16739 0.18732 0.19590 0.21795 0.25180 0.26364 0.27093 0.27169 0.29615 0.35960 0.50185 0.51483 0.55172 0.55347 0.60522 0.65540 0.68092 0.69713 0.74741 0.75053 0.75343 0.77762 0.78748 0.79530 0.80482 0.81845 0.87607 0.93826 0.95338 1.06147 1.09540 1.10881 1.26454 1.30856 1.41721 1.48688 1.51931 1.53570 1.66994 1.70579 1.75063 1.78549 1.83594 1.85211 1.88226 1.89677 1.92503 2.00011 2.02554 2.05266 2.08697 2.09040 2.13275 2.17718 2.17921 2.28527 2.35323 2.41438 2.46849 2.52924 2.59033 2.61851 2.75314 2.77532 2.84449 2.87392 2.95067 2.97711 3.00593 3.17200 3.20176 3.22738 3.26766 3.45686 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 C C C H H H H H H N H 0.080774 -0.085451 0.080857 0.031511 0.028529 0.004672 0.033406 0.031512 0.028523 -0.359526 0.125192 -0.00000 -0.4007 -0.2590 1.5291 1.6018 -24.3698 -23.7267 -29.5175 -0.0077 1.6086 0.4730 1.5016 2.1446 -3.6462 -0.0077 1.6086 0.4730 -48.8034 -54.9498 3.1485 -16.6246 -18.1724 -0.1613 -20.6546 -21.1059 -2.4149 0.1408 -175.5309 -159.5621 -129.8647 -22.5333 -5.4965 -21.5386 -10.3355 -2.3718 -5.6609 -55.6720 -53.9626 -47.7602 -3.6093 -2.6115 -8.2823 0 0 0 0 0 0 0 0 0 0 0 50.0388 AuxInfo=1/0/N:2,1,3,10/E:(2,3)/rA:11nCCCHHHHHHNH/rB:s1;s2;s1;s1;s2;s2;s3;s3;s1s3;s10;/rC:1.5846,.2394,.1673;.6784,1.0737,1.0932;-.2322,1.2392,-.1389;2.6697,.4327,.2062;1.4231,-.8472,.2996;1.1458,2.0183,1.404;.2539,.5721,1.9729;-.6269,2.2472,-.3497;-1.0831,.5322,-.1231;.8891,.8177,-.9925;.6553,.1648,-1.7367; 0.000000 1.541017 0.000000 2.096237 1.540960 0.000000 1.102807 2.272223 3.031522 0.000000 1.106451 2.207802 2.699154 1.789072 0.000000 2.210509 1.098701 2.210418 2.504200 3.083399 0.000000 2.267478 1.097952 2.267303 2.996076 2.486204 1.791719 0.000000 3.031414 2.272165 1.102821 3.803768 3.768205 2.504011 2.995951 0.000000 2.699384 2.208018 1.106436 3.768458 2.891771 3.083496 2.486361 1.789026 0.000000 1.470877 2.111981 1.470964 2.180709 2.174083 2.692712 3.042590 2.180627 2.174155 0.000000 2.119995 2.972382 2.120150 2.811407 2.400012 3.679630 3.753339 2.811462 2.400130 1.017174 0.000000 11.5536692 11.4618048 6.6417956 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.2400, EpsInf= 1.8295) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=64594939. There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 30 vectors produced by pass 0 Test12= 3.33D-15 2.78D-09 XBig12= 5.76D-02 5.41D-02. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 3.33D-15 2.78D-09 XBig12= 3.31D-03 1.46D-02. 30 vectors produced by pass 2 Test12= 3.33D-15 2.78D-09 XBig12= 1.35D-04 2.78D-03. 30 vectors produced by pass 3 Test12= 3.33D-15 2.78D-09 XBig12= 1.70D-06 2.38D-04. 30 vectors produced by pass 4 Test12= 3.33D-15 2.78D-09 XBig12= 1.04D-08 1.65D-05. 30 vectors produced by pass 5 Test12= 3.33D-15 2.78D-09 XBig12= 4.65D-11 1.51D-06. 19 vectors produced by pass 6 Test12= 3.33D-15 2.78D-09 XBig12= 2.47D-13 9.52D-08. 2 vectors produced by pass 7 Test12= 3.33D-15 2.78D-09 XBig12= 1.08D-15 6.54D-09. InvSVY: IOpt=1 It= 1 EMax= 2.00D-15 Solved reduced A of dimension 201 with 30 vectors. End of Minotr F.D. properties file 721 does not exist. 1 2 3 4 5 6 7 8 9 10 11 6 6 6 1 1 1 1 1 1 7 1 -0.033847662 -0.016435155 0.015298869 0.013988169 0.027572005 0.007036748 -0.000488995 -0.034782512 0.020893245 0.009728369 0.019122867 -0.010094659 0.005881937 -0.023894265 0.002545361 0.008044610 0.019920081 0.017361263 -0.011226857 -0.019647530 0.002294360 0.013497804 0.017058753 -0.009473456 -0.023357430 -0.007788100 -0.002383961 0.025650521 0.030276668 -0.053032310 -0.007870465 -0.011402812 0.009554540 0.053032310 0.019541323 9 -173.064056178 PT3376.100S 2025-02-19T10:43:59.000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 10 C C C N 0.140815 -0.047373 0.140892 -0.234334 -0.00000 -0.80334 -0.75762 -0.63716 -0.60119 -0.56546 -0.48586 -0.46713 -0.44403 -0.41323 -0.40045 -0.30344 0.13894 0.16221 0.17997 0.18875 0.22316 0.23853 0.25018 0.26139 0.27606 0.31848 0.38304 0.50475 0.52747 0.53867 0.54187 0.64581 0.65425 0.68400 0.68999 0.71441 0.73101 0.74754 0.76058 0.77319 0.77928 0.79522 0.80052 0.83735 0.90186 0.93065 1.03518 1.10154 1.12615 1.24489 1.36611 1.41579 1.44551 1.53560 1.62666 1.68951 1.74775 1.76258 1.78145 1.83503 1.85391 1.86742 1.87198 1.90637 1.91244 1.95864 1.97923 2.03052 2.03863 2.10157 2.15163 2.17300 2.24541 2.34266 2.37699 2.44225 2.47102 2.59617 2.64913 2.66951 2.76781 2.80311 2.83261 2.91284 2.95421 3.00780 3.04928 3.07971 3.16082 3.20679 3.43817 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 C C C H H H H H H N H 0.092263 -0.145318 0.092215 0.032055 0.026215 0.049534 0.047802 0.032062 0.026230 -0.376839 0.123782 -0.00000 0.000 0.000 0.000 0.000 0.000 0.000 39.600 -0.564 39.183 0.963 0.437 35.790 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7254 -1.1431 0.5700 1.4689 -26.5382 -26.9628 -25.6644 -1.7293 1.5736 2.4126 -0.1498 -0.5743 0.7241 -1.7293 1.5736 2.4126 -55.0946 -64.3395 -6.9939 -20.7390 -23.0697 0.4687 -20.2735 -24.8210 1.6055 3.6476 -197.1942 -176.5555 -128.6509 -25.7782 -3.9336 -28.5747 -3.3680 -6.9191 -4.7118 -66.1908 -59.7485 -56.9843 1.6790 3.5632 -12.3297 0 -173.0640562 6.522E-9 8.28E-6 -0.1113487,-0.4270133,0.538362,-1.2857086,1.1699665,1.7937033 C01 [X(C3H7N1)] -0.2853796 -0.4497154 0.2242738 0.000000799 -0.000010264 -0.000008813 0.000011584 0.000013181 -0.000006153 -0.000014255 -0.000015689 0.000005153 0.000003088 0.000006222 -0.000010213 0.000006331 0.000005492 -0.000007390 0.000000659 0.000001251 0.000006587 0.000009670 -0.000008368 -0.000003146 -0.000011250 -0.000003828 0.000010201 0.000001341 -0.000006849 0.000010074 -0.000003441 0.000012546 0.000009884 -0.000004526 0.000006306 -0.000006185 50.0388 AuxInfo=1/0/N:2,1,3,10/E:(2,3)/rA:11nCCCHHHHHHNH/rB:s1;s2;s1;s1;s2;s2;s3;s3;s1s3;s10;/rC:1.5846,.2394,.1673;.6784,1.0737,1.0932;-.2322,1.2392,-.1389;2.6697,.4327,.2062;1.4231,-.8472,.2996;1.1458,2.0183,1.404;.2539,.5721,1.9729;-.6269,2.2472,-.3497;-1.0831,.5322,-.1231;.8891,.8177,-.9925;.6553,.1648,-1.7367; Gaussian 16 GINC-KWY-DESKTOP KWY Title Card Required ES64L-G16RevC.01 RwB97XD def2SVP Freq #NGeom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 50.0388 AuxInfo=1/0/N:2,1,3,10/E:(2,3)/rA:11nCCCHHHHHHNH/rB:s1;s2;s1;s1;s2;s2;s3;s3;s1s3;s10;/rC:1.5846,.2394,.1673;.6784,1.0737,1.0932;-.2322,1.2392,-.1389;2.6697,.4327,.2062;1.4231,-.8472,.2996;1.1458,2.0183,1.404;.2539,.5721,1.9729;-.6269,2.2472,-.3497;-1.0831,.5322,-.1231;.8891,.8177,-.9925;.6553,.1648,-1.7367; Title Card Required 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 1 1 1 1 2 2 2 3 3 3 10 2 4 5 10 3 6 7 8 9 10 11 1.541 1.1028 1.1065 1.4709 1.541 1.0987 1.098 1.1028 1.1064 1.471 1.0172 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 2 2 2 4 4 5 1 1 1 3 3 6 2 2 2 8 8 9 1 1 3 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 10 10 10 4 5 10 5 10 10 3 6 7 6 7 7 8 9 10 9 10 10 3 11 11 117.5504 111.9633 89.0173 108.154 115.0931 114.2901 85.7123 112.658 117.4753 112.6547 117.4645 109.3051 117.5489 111.9855 89.0163 108.15 115.0786 114.2905 90.8871 115.6709 115.6778 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 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 4 4 4 5 5 5 10 10 10 2 2 4 4 5 5 1 1 1 6 6 6 7 7 7 2 2 8 8 9 9 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 2 2 2 2 2 2 2 2 2 10 10 10 10 10 10 3 3 3 3 3 3 3 3 3 10 10 10 10 10 10 3 6 7 3 6 7 3 6 7 3 11 3 11 3 11 8 9 10 8 9 10 8 9 10 1 11 1 11 1 11 135.0102 22.2258 -106.154 -98.8819 148.3338 19.954 17.0113 -95.773 135.8472 -17.798 -137.0244 -137.9817 102.7919 95.9464 -23.2801 -134.9914 98.8869 -17.0103 -22.2038 -148.3255 95.7773 106.1626 -19.9591 -135.8563 17.7986 137.0191 137.9764 -102.8031 -95.97 23.2505 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. 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. 0.00221 0.01201 0.01862 0.03390 0.04150 0.04284 0.04410 0.04837 0.04909 0.06164 0.06481 0.07082 0.08115 0.08568 0.08846 0.22658 0.22703 0.28017 0.30366 0.31039 0.32528 0.32607 0.33950 0.34411 0.34619 0.34976 0.45679 Angle between quadratic step and forces= 63.10 degrees. 1 2 0.00037036 0.00000008 0.00000007 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 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 2.91210 2.08400 2.09089 2.77955 2.91199 2.07624 2.07483 2.08403 2.09086 2.77972 1.92218 2.05164 1.95413 1.55365 1.88764 2.00875 1.99474 1.49596 1.96625 2.05033 1.96620 2.05014 1.90773 2.05161 1.95451 1.55363 1.88757 2.00850 1.99475 1.58628 2.01884 2.01896 2.35637 0.38791 -1.85274 -1.72581 2.58891 0.34826 0.29690 -1.67155 2.37098 -0.31063 -2.39153 -2.40823 1.79406 1.67458 -0.40631 -2.35604 1.72590 -0.29689 -0.38753 -2.58877 1.67163 1.85289 -0.34835 -2.37114 0.31064 2.39144 2.40814 -1.79425 -1.67499 0.40580 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00010 -0.00011 -0.00009 0.00003 0.00007 -0.00002 -0.00006 0.00000 0.00001 -0.00000 0.00000 0.00003 0.00009 -0.00009 -0.00009 0.00003 0.00006 -0.00001 -0.00005 0.00007 0.00009 0.00052 0.00055 0.00049 0.00055 0.00057 0.00052 0.00046 0.00049 0.00043 -0.00048 -0.00057 -0.00057 -0.00066 -0.00065 -0.00074 -0.00050 -0.00053 -0.00046 -0.00052 -0.00055 -0.00048 -0.00047 -0.00050 -0.00044 0.00048 0.00056 0.00055 0.00063 0.00064 0.00071 0.00000 -0.00000 0.00001 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00010 -0.00011 -0.00009 0.00003 0.00007 -0.00002 -0.00006 0.00000 0.00001 -0.00000 0.00000 0.00003 0.00009 -0.00009 -0.00009 0.00003 0.00006 -0.00001 -0.00005 0.00007 0.00009 0.00052 0.00055 0.00049 0.00055 0.00057 0.00052 0.00046 0.00049 0.00043 -0.00048 -0.00057 -0.00057 -0.00066 -0.00065 -0.00074 -0.00050 -0.00053 -0.00046 -0.00052 -0.00055 -0.00048 -0.00047 -0.00050 -0.00044 0.00048 0.00056 0.00055 0.00063 0.00064 0.00071 2.91210 2.08400 2.09090 2.77953 2.91199 2.07625 2.07482 2.08403 2.09087 2.77970 1.92219 2.05175 1.95402 1.55355 1.88767 2.00883 1.99471 1.49590 1.96625 2.05034 1.96619 2.05015 1.90777 2.05171 1.95442 1.55354 1.88760 2.00856 1.99474 1.58623 2.01891 2.01904 2.35689 0.38846 -1.85224 -1.72527 2.58949 0.34878 0.29736 -1.67107 2.37141 -0.31112 -2.39210 -2.40880 1.79340 1.67393 -0.40705 -2.35654 1.72537 -0.29735 -0.38805 -2.58932 1.67114 1.85242 -0.34886 -2.37157 0.31113 2.39200 2.40870 -1.79362 -1.67436 0.40651 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000005 0.000002 0.001134 0.000370 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.326546e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 1 1 1 1 2 2 2 3 3 3 10 2 4 5 10 3 6 7 8 9 10 11 1.541 1.1028 1.1065 1.4709 1.541 1.0987 1.098 1.1028 1.1064 1.471 1.0172 -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 2 2 2 4 4 5 1 1 1 3 3 6 2 2 2 8 8 9 1 1 3 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 10 10 10 4 5 10 5 10 10 3 6 7 6 7 7 8 9 10 9 10 10 3 11 11 117.5504 111.9633 89.0173 108.154 115.0931 114.2901 85.7123 112.658 117.4753 112.6547 117.4645 109.3051 117.5489 111.9855 89.0163 108.15 115.0786 114.2905 90.8871 115.6709 115.6778 -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 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 4 4 4 5 5 5 10 10 10 2 2 4 4 5 5 1 1 1 6 6 6 7 7 7 2 2 8 8 9 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 2 2 2 2 2 2 2 2 2 10 10 10 10 10 10 3 3 3 3 3 3 3 3 3 10 10 10 10 10 3 6 7 3 6 7 3 6 7 3 11 3 11 3 11 8 9 10 8 9 10 8 9 10 1 11 1 11 1 135.0102 22.2258 -106.154 -98.8819 148.3338 19.954 17.0113 -95.773 135.8472 -17.798 -137.0244 -137.9817 102.7919 95.9464 -23.2801 -134.9914 98.8869 -17.0103 -22.2038 -148.3255 95.7773 106.1626 -19.9591 -135.8563 17.7986 137.0191 137.9764 -102.8031 -95.97 -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 def2SVP (5D, 7F) 11 11 11 1.00e+00 60 F 0.000000 1.541017 0.000000 2.096237 1.540960 0.000000 1.102807 2.272223 3.031522 0.000000 1.106451 2.207802 2.699154 1.789072 0.000000 2.210509 1.098701 2.210418 2.504200 3.083399 0.000000 2.267478 1.097952 2.267303 2.996076 2.486204 1.791719 0.000000 3.031414 2.272165 1.102821 3.803768 3.768205 2.504011 2.995951 0.000000 2.699384 2.208018 1.106436 3.768458 2.891771 3.083496 2.486361 1.789026 0.000000 1.470877 2.111981 1.470964 2.180709 2.174083 2.692712 3.042590 2.180627 2.174155 0.000000 2.119995 2.972382 2.120150 2.811407 2.400012 3.679630 3.753339 2.811462 2.400130 1.017174 0.000000 11.5536692 11.4618048 6.6417956 1 -173.064056178 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.2400, EpsInf= 1.8295) 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=64594939. There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 33 vectors produced by pass 0 Test12= 3.33D-15 2.78D-09 XBig12= 1.29D+01 1.05D+00. AX will form 33 AO Fock derivatives at one time. 33 vectors produced by pass 1 Test12= 3.33D-15 2.78D-09 XBig12= 5.59D-01 1.75D-01. 33 vectors produced by pass 2 Test12= 3.33D-15 2.78D-09 XBig12= 1.28D-02 2.27D-02. 33 vectors produced by pass 3 Test12= 3.33D-15 2.78D-09 XBig12= 4.39D-05 1.32D-03. 33 vectors produced by pass 4 Test12= 3.33D-15 2.78D-09 XBig12= 2.13D-07 1.01D-04. 33 vectors produced by pass 5 Test12= 3.33D-15 2.78D-09 XBig12= 8.73D-10 5.07D-06. 15 vectors produced by pass 6 Test12= 3.33D-15 2.78D-09 XBig12= 3.14D-12 4.08D-07. 3 vectors produced by pass 7 Test12= 3.33D-15 2.78D-09 XBig12= 1.29D-14 2.19D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 216 with 36 vectors. Isotropic polarizability for W= 0.000000 43.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT487.200S 2025-02-19T10:44:10.000 -0.80334 -0.75762 -0.63716 -0.60119 -0.56546 -0.48586 -0.46713 -0.44403 -0.41323 -0.40045 -0.30344 0.13894 0.16221 0.17997 0.18875 0.22316 0.23853 0.25018 0.26139 0.27606 0.31848 0.38304 0.50475 0.52747 0.53867 0.54187 0.64581 0.65425 0.68400 0.68999 0.71441 0.73101 0.74754 0.76058 0.77319 0.77928 0.79522 0.80052 0.83735 0.90186 0.93065 1.03518 1.10154 1.12615 1.24489 1.36611 1.41579 1.44551 1.53560 1.62666 1.68951 1.74775 1.76258 1.78145 1.83503 1.85391 1.86742 1.87198 1.90637 1.91244 1.95864 1.97923 2.03052 2.03863 2.10157 2.15163 2.17300 2.24541 2.34266 2.37699 2.44225 2.47102 2.59617 2.64913 2.66951 2.76781 2.80311 2.83261 2.91284 2.95421 3.00780 3.04928 3.07971 3.16082 3.20679 3.43817 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 C C C H H H H H H N H 0.092263 -0.145319 0.092215 0.032055 0.026215 0.049534 0.047802 0.032062 0.026230 -0.376839 0.123782 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 10 C C C N 0.150533 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