Gaussian 16 GINC-NOEUD66 JRIO COMMENT EM64L-G16RevC.01 9-Jan-2025 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 RB3PW91 GenECP FOpt #P b3pw91 genecp opt=(calcfc) nosymm freq=noraman int=grid=ultrafine empiricaldispersion=GD3BJ SCRF=(SMD,solvent=THF) 109.0113 0 1 AuxInfo=1/0/N:10,13,8,9,7;1,2,3;6/E:(1,2)(3,4);;/CRV:;1.3,2.2,3.1;/rA:19nC3C2N2HHLi2O3CCCHHCHHHHHH/rB:s1;s2;s1;s1;s3;s6;s7;s7;s8;s8;s8;s9s10;s9;s9;s10;s10;s13;s13;/rC:-3.7694,-.0426,.0106;-5.0991,.1308,-.0015;-6.2918,.2867,-.0121;-3.1069,.8133,.0459;-3.3482,-1.0401,-.0147;-8.0284,.5141,-.0281;-9.9023,.7595,-.0455;-10.7259,.8289,1.122;-10.6946,.9016,-1.2278;-12.1755,1.0322,.6945;-10.5797,-.1318,1.6794;-10.3428,1.6821,1.7387;-12.1553,1.0793,-.8272;-10.2963,1.7913,-1.78;-10.5333,-.0231,-1.8393;-12.5835,1.9816,1.12;-12.817,.194,1.0615;-12.5526,2.0536,-1.2039;-12.7861,.2659,-1.2624;/R:/0/N:1,2,10,13,8,9,6,3,7/E:(3,4)(5,6)/CRV:1.3,2.2,7.2,8.2,9.3 /programmes/installation/Gaussian/G16_C01/g16/g16 /programmes/installation/Gaussian/G16_C01/g16/l1.exe "/scratch/jrio/1571097.master.lct.jussieu.fr/Gau-5378.inp" -scrdir="/scratch/jrio/1571097.master.lct.jussieu.fr/" nprocshared=16 chk=THF_LiN.chk #P b3pw91 genecp opt=(calcfc) nosymm freq=noraman int=grid=ultrafine e 1/10=4,18=20,19=15,26=6,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=32201,71=2,72=20,74=-6,75=-5,124=41,140=1/1,2,3 4//1 5/5=2,38=5,53=20/2 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=15,26=6/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,70=32205,71=1,72=20,74=-6,75=-5,82=7,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=20/2 7/30=1/1,2,3,16 1/18=20,19=15,26=6/3(-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 COMMENT 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 12 12 14 1 1 7 16 12 12 12 1 1 12 1 1 1 1 1 1 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 7.0160045 15.9949146 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 1 1 3 0 0 0 0 1 1 0 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /programmes/installation/Gaussian/G16_C01/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 1 2 3 6 7 7 8 8 8 9 9 9 10 10 10 13 13 2 4 5 3 6 7 8 9 10 11 12 13 14 15 13 16 17 18 19 1.3409 1.083 1.0831 1.2029 1.7515 1.89 1.4304 1.4304 1.525 1.1203 1.1203 1.525 1.1203 1.1203 1.5226 1.1176 1.1176 1.1176 1.1176 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 2 2 4 6 6 8 7 7 7 10 10 11 7 7 7 13 13 14 8 8 8 13 13 16 9 9 9 10 10 18 1 1 1 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 4 5 5 8 9 9 10 11 12 11 12 12 13 14 15 14 15 15 13 16 17 16 17 17 10 18 19 18 19 19 120.314 120.2976 119.3884 124.7272 124.7272 110.5455 108.9629 106.8196 106.8196 112.2011 112.2012 109.5484 108.9629 106.8196 106.8196 112.1817 112.1816 109.5889 105.7644 110.7069 110.7069 111.045 111.045 107.6128 105.7643 110.7069 110.7068 111.045 111.0451 107.6128 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 A31 A32 A33 A34 A35 A36 1 2 3 1 2 3 2 3 6 2 3 6 3 6 7 3 6 7 4 14 11 4 14 11 -1 -1 -1 -2 -2 -2 179.9787 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.9788 180.0 180.0159 179.9968 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 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 4 4 5 5 6 6 6 9 9 9 6 6 6 8 8 8 7 7 7 11 11 11 12 12 12 7 7 7 14 14 14 15 15 15 8 8 8 16 16 16 17 17 17 1 1 1 1 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 8 9 8 9 10 11 12 10 11 12 13 14 15 13 14 15 13 16 17 13 16 17 13 16 17 10 18 19 10 18 19 10 18 19 9 18 19 9 18 19 9 18 19 -89.9912 89.9975 90.0025 -90.0087 -180.0 -58.5827 58.5827 0.0 121.4173 -121.4173 180.0 -58.6061 58.6061 0.0 121.3939 -121.3939 0.0 -120.3722 120.3722 -118.0794 121.5484 2.2928 118.0794 -2.2928 -121.5484 0.0 120.3722 -120.3722 -118.0675 2.3047 121.5603 118.0675 -121.5603 -2.3047 0.0 -120.1511 120.1511 120.1512 0.0 -119.6977 -120.1512 119.6977 -0.0001 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|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 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. Berny optimization. local minimum Step number 27 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00010 0.00033 0.00102 0.00268 0.00307 0.00410 0.00490 0.00855 0.01864 0.02236 0.02271 0.02601 0.02981 0.03864 0.04176 0.04455 0.04561 0.04816 0.05438 0.06169 0.06230 0.06261 0.07325 0.07916 0.08473 0.08506 0.09103 0.09166 0.09757 0.10501 0.10918 0.13791 0.20944 0.22519 0.26239 0.26802 0.28744 0.28827 0.29288 0.29457 0.29661 0.29825 0.29978 0.30559 0.32932 0.34042 0.36792 0.37097 0.37350 0.55698 0.97540 -5.96559338e-11 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 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 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 2.55885 2.05004 2.05012 2.25965 3.49981 3.51584 2.74269 2.74259 2.87232 2.06638 2.07191 2.87159 2.06660 2.07209 2.89109 2.06536 2.07025 2.07040 2.06537 2.09839 2.09794 2.08685 2.18718 2.17383 1.92176 1.83572 1.88669 1.88819 1.98926 1.95155 1.90763 1.83480 1.88657 1.88901 1.98939 1.95187 1.90742 1.78084 1.95354 1.92807 1.97738 1.92816 1.89442 1.77995 1.92767 1.95416 1.92827 1.97748 1.89480 3.14143 3.14058 3.13547 3.14159 3.12967 3.19538 -1.50408 1.64063 1.64150 -1.49697 -2.95914 -0.82782 1.23608 0.21220 2.34353 -1.87576 -2.88566 -0.75475 1.30927 0.22646 2.35737 -1.86180 -0.55696 -2.67663 1.49335 -2.62039 1.54312 -0.57008 1.48836 -0.63131 -2.74451 -0.56532 1.48448 -2.68488 -2.62808 -0.57828 1.53555 1.48060 -2.75279 -0.63896 0.68092 -1.36845 2.78428 2.78404 0.73468 -1.39578 -1.36933 2.86449 0.73403 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00002 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 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 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00003 0.00001 -0.00001 0.00001 -0.00001 0.00079 0.00074 0.00076 0.00071 -0.00006 -0.00006 -0.00006 -0.00003 -0.00004 -0.00004 0.00006 0.00005 0.00005 0.00003 0.00002 0.00003 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00003 -0.00002 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 -0.00000 -0.00000 -0.00000 0.00000 0.00003 0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00000 0.00001 0.00007 0.00002 0.00001 0.00002 -0.00002 -0.00000 0.00004 -0.00004 0.00001 0.00003 0.00003 0.00003 -0.00002 -0.00002 -0.00003 -0.00003 -0.00002 -0.00002 0.00002 0.00003 0.00003 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 -0.00001 -0.00002 -0.00002 -0.00001 -0.00003 -0.00003 -0.00001 -0.00002 -0.00003 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 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 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00004 0.00004 -0.00000 0.00004 -0.00003 0.00078 0.00078 0.00072 0.00072 -0.00003 -0.00003 -0.00004 -0.00006 -0.00006 -0.00006 0.00003 0.00003 0.00003 0.00005 0.00005 0.00005 0.00004 0.00004 0.00005 0.00004 0.00004 0.00004 0.00004 0.00004 0.00004 -0.00002 -0.00003 -0.00003 -0.00002 -0.00003 -0.00003 -0.00002 -0.00002 -0.00003 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 2.55885 2.05004 2.05012 2.25965 3.49982 3.51584 2.74270 2.74258 2.87232 2.06638 2.07190 2.87159 2.06660 2.07209 2.89109 2.06536 2.07025 2.07040 2.06537 2.09839 2.09794 2.08685 2.18719 2.17382 1.92176 1.83572 1.88669 1.88819 1.98926 1.95156 1.90763 1.83480 1.88657 1.88901 1.98940 1.95187 1.90742 1.78084 1.95353 1.92807 1.97738 1.92816 1.89441 1.77995 1.92767 1.95416 1.92827 1.97748 1.89479 3.14144 3.14062 3.13550 3.14158 3.12971 3.19534 -1.50330 1.64140 1.64222 -1.49625 -2.95917 -0.82785 1.23604 0.21214 2.34347 -1.87583 -2.88564 -0.75472 1.30930 0.22651 2.35742 -1.86174 -0.55692 -2.67659 1.49340 -2.62035 1.54316 -0.57003 1.48840 -0.63127 -2.74446 -0.56534 1.48445 -2.68491 -2.62810 -0.57830 1.53552 1.48058 -2.75281 -0.63899 0.68091 -1.36845 2.78428 2.78403 0.73467 -1.39578 -1.36935 2.86447 0.73402 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.001254 0.000192 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.390302e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 1 2 3 6 7 7 8 8 8 9 9 9 10 10 10 13 13 2 4 5 3 6 7 8 9 10 11 12 13 14 15 13 16 17 18 19 1.3541 1.0848 1.0849 1.1958 1.852 1.8605 1.4514 1.4513 1.52 1.0935 1.0964 1.5196 1.0936 1.0965 1.5299 1.0929 1.0955 1.0956 1.0929 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 2 2 4 6 6 8 7 7 7 10 10 11 7 7 7 13 13 14 8 8 8 13 13 16 9 9 9 10 10 18 1 1 1 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 4 5 5 8 9 9 10 11 12 11 12 12 13 14 15 14 15 15 13 16 17 16 17 17 10 18 19 18 19 19 120.2291 120.2032 119.5678 125.3161 124.5514 110.1089 105.1788 108.0995 108.1855 113.9761 111.8157 109.2994 105.1264 108.0924 108.2321 113.9838 111.8339 109.2872 102.0344 111.9295 110.4702 113.2955 110.4753 108.542 101.9834 110.4473 111.9651 110.4816 113.3013 108.5638 -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|-DE/DX = 0.0 A31 A32 A33 A34 A35 1 2 3 1 2 2 3 6 2 3 3 6 7 3 6 4 14 11 4 14 -1 -1 -1 -2 -2 179.9909 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.9421 179.649 179.9997 179.3169 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 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 4 4 5 5 6 6 6 9 9 9 6 6 6 8 8 8 7 7 7 11 11 11 12 12 12 7 7 7 14 14 14 15 15 15 8 8 8 16 16 16 17 17 1 1 1 1 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 8 9 8 9 10 11 12 10 11 12 13 14 15 13 14 15 13 16 17 13 16 17 13 16 17 10 18 19 10 18 19 10 18 19 9 18 19 9 18 19 9 18 -86.1777 94.0011 94.0511 -85.7701 -169.5462 -47.4304 70.8221 12.1584 134.2742 -107.4733 -165.3363 -43.2441 75.0156 12.975 135.0671 -106.6732 -31.9115 -153.3597 85.5629 -150.1373 88.4145 -32.6629 85.277 -36.1712 -157.2486 -32.3902 85.0545 -153.8322 -150.5776 -33.133 87.9804 84.8322 -157.7231 -36.6098 39.0137 -78.4062 159.5277 159.514 42.094 -79.972 -78.457 164.123 -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|-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 (5D, 7F) 6 1 2 8 9 10 13 4 5 11 12 14 15 16 17 18 19 3 7 6-31++G** 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 7 No pseudopotential on this center. 4 1 No pseudopotential on this center. 5 1 No pseudopotential on this center. 6 3 No pseudopotential on this center. 7 8 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 6 No pseudopotential on this center. 10 6 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 1 No pseudopotential on this center. 0.10000e-02 0.10000e-05 F IExCor= 408 DFT=T Ex+Corr=B3PW91 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=141 19 19 19 1.00e+00 60 F Grimme-D3(BJ) -0.0253241266 PCM SMD-Coulomb. Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 109.0113 AuxInfo=1/0/N:10,13,8,9,7;1,2,3;6/E:(1,2)(3,4);;/CRV:;1.3,2.2,3.1;/rA:19nC3C2N2HHLi2O3CCCHHCHHHHHH/rB:s1;s2;s1;s1;s3;s6;s7;s7;s8;s8;s8;s9s10;s9;s9;s10;s10;s13;s13;/rC:-3.7694,-.0426,.0106;-5.099,.1308,-.0015;-6.2918,.2867,-.0121;-3.1068,.8133,.0459;-3.3482,-1.0401,-.0147;-8.0284,.5141,-.0281;-9.9023,.7595,-.0455;-10.7259,.8289,1.122;-10.6946,.9016,-1.2278;-12.1755,1.0322,.6945;-10.5797,-.1318,1.6794;-10.3428,1.682,1.7387;-12.1553,1.0793,-.8272;-10.2962,1.7913,-1.78;-10.5333,-.0231,-1.8393;-12.5835,1.9816,1.12;-12.817,.194,1.0615;-12.5526,2.0536,-1.2039;-12.7861,.2659,-1.2623;/R:/0/N:1,2,10,13,8,9,6,3,7/E:(3,4)(5,6)/CRV:1.3,2.2,7.2,8.2,9.3 0.000000 1.340941 0.000000 2.543874 1.202934 0.000000 1.082994 2.106417 3.228692 0.000000 1.083118 2.106350 3.228830 1.870101 0.000000 4.295402 2.954461 1.751528 4.931207 4.931570 0.000000 6.185402 4.844461 3.641528 6.796318 6.796795 1.890000 0.000000 7.098382 5.780194 4.608819 7.694662 7.695165 2.949264 1.430371 0.000000 7.098150 5.780028 4.608818 7.694445 7.694948 2.949263 1.430371 2.351167 0.000000 8.502057 7.167490 5.972684 9.094438 9.094988 4.241322 2.406052 1.524960 2.430082 0.000000 7.012344 5.738625 4.628452 7.707487 7.482640 3.137191 2.056285 1.120270 3.087583 2.207159 0.000000 7.012115 5.738567 4.628452 7.481898 7.707717 3.137191 2.056285 1.120270 3.087583 2.207160 1.830264 0.000000 8.501933 7.167404 5.972685 9.094321 9.094870 4.241323 2.406053 2.430082 1.524961 1.522560 3.198796 3.198796 0.000000 7.012036 5.738576 4.628694 7.481813 7.707689 3.137375 2.056284 3.087421 1.120270 3.198526 3.968092 3.520660 2.206916 0.000000 7.012265 5.738634 4.628694 7.707459 7.482554 3.137375 2.056284 3.087421 1.120270 3.198526 3.520660 3.968092 2.206916 1.830720 0.000000 9.111334 7.791043 6.613621 9.608619 9.783132 4.921444 3.168686 2.186240 3.201027 1.117564 2.965613 2.343806 2.188424 3.698313 4.120653 0.000000 9.111508 7.791084 6.613621 9.782769 9.609374 4.921444 3.168687 2.186240 3.201028 1.117564 2.343805 2.965614 2.188425 4.120654 3.698313 1.803807 0.000000 9.111157 7.790922 6.613621 9.608449 9.782964 4.921445 3.168687 3.201027 2.186241 2.188424 4.120872 3.698669 1.117564 2.343456 2.965476 2.325197 2.942832 0.000000 9.111329 7.790962 6.613620 9.782601 9.609202 4.921444 3.168686 3.201027 2.186240 2.188425 3.698668 4.120873 1.117564 2.965476 2.343454 2.942833 2.325199 1.803807 0.000000 6.8818610 0.4596707 0.4371652 -10.17855 -10.17839 -10.12513 -1.94115 -1.07033 -0.86735 -0.79632 -0.75458 -0.70171 -0.60422 -0.60093 -0.51109 -0.51073 -0.46611 -0.44356 -0.43359 -0.41960 -0.41620 -0.38518 -0.37367 -0.36031 -0.35559 -0.33839 -0.32054 -0.29806 -0.27486 -0.17240 -0.00870 0.00385 0.00512 0.00744 0.02325 0.02932 0.03052 0.03162 0.03630 0.04439 0.04763 0.04951 0.05306 0.05761 0.06235 0.06613 0.06761 0.08866 0.09035 0.09568 0.09648 0.10075 0.11312 0.11531 0.12463 0.12879 0.14012 0.14359 0.14668 0.14677 0.15867 0.16027 0.16363 0.16386 0.16484 0.17228 0.18038 0.18165 0.18596 0.18897 0.20329 0.20770 0.20816 0.21262 0.22278 0.22928 0.23291 0.23534 0.25866 0.26384 0.26857 0.28866 0.29318 0.29416 0.30825 0.31054 0.33325 0.34326 0.34614 0.35131 0.36062 0.36983 0.37638 0.37664 0.38042 0.39911 0.40795 0.41511 0.43016 0.53689 0.56229 0.58131 0.59086 0.65844 0.67103 0.69012 0.69903 0.72119 0.72702 0.74314 0.74382 0.76726 0.77662 0.78665 0.79338 0.79746 0.81302 0.83590 0.84925 0.87460 0.88159 0.90932 0.92383 0.94912 0.97280 0.99266 0.99272 0.99380 1.03890 1.05097 1.08050 1.08668 1.10368 1.14240 1.14450 1.14830 1.16181 1.16914 1.18547 1.23583 1.23650 1.33820 1.34052 1.43009 1.47434 1.48429 1.52686 1.55021 1.55589 1.56989 1.59192 1.59454 1.64457 1.65391 1.68713 1.71601 1.71793 1.76224 1.81365 1.84422 1.89473 1.90382 1.92031 1.94125 1.95027 1.96016 1.96932 1.97480 2.01711 2.01875 2.02241 2.02653 2.09276 2.09767 2.12087 2.14409 2.17744 2.23990 2.28024 2.32020 2.33470 2.33821 2.35357 2.35520 2.40147 2.46079 2.52318 2.52783 2.53287 2.55020 2.58561 2.61331 2.61498 2.63155 2.67221 2.72066 2.72799 2.73878 2.75871 2.79269 2.84272 2.89511 2.91954 2.92337 2.92508 2.97434 3.01073 3.11129 3.21129 3.24572 3.30163 3.34080 3.37889 3.38334 3.39606 3.43676 3.46934 3.57745 3.61019 3.70637 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 C C N H H Li O C C C H H C H H H H H H -1.243248 0.219860 -0.024660 0.173246 0.173103 0.568673 -0.281778 -0.105806 -0.105545 -0.376378 0.159469 0.159750 -0.376445 0.159688 0.159482 0.185130 0.185167 0.185112 0.185178 -0.00000 -13.1494 1.7226 -0.1202 13.2623 150.0768 -47.7542 -52.0649 -19.0589 1.2683 -0.0113 133.3242 -64.5067 -68.8175 -19.0589 1.2683 -0.0113 -1117.4651 -89.1319 4.8624 415.5971 179.1528 -11.4184 433.7106 -28.8237 1.5630 1.0052 1576.4065 -246.4111 -265.6497 -1295.3037 80.3452 964.2139 7.0066 -55.1429 8.0031 -4138.7524 -4248.8165 -79.8377 -10.9641 -17.6573 316.2560 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 109.0113 AuxInfo=1/0/N:10,13,8,9,7;1,2,3;6/E:(1,2)(3,4);;/CRV:;1.3,2.2,3.1;/rA:19nC3C2N2HHLi2O3CCCHHCHHHHHH/rB:s1;s2;s1;s1;s3;s6;s7;s7;s8;s8;s8;s9s10;s9;s9;s10;s10;s13;s13;/rC:-3.7281,-.0583,.0111;-5.068,.1366,.0055;-6.2513,.3089,.0006;-3.0526,.7904,-.0057;-3.323,-1.0645,.0319;-8.0852,.5669,-.0111;-9.9355,.7602,-.0316;-10.7696,.9756,1.1365;-10.7503,.7564,-1.2327;-12.197,.8036,.6434;-10.4741,.2537,1.9027;-10.5857,1.9915,1.5056;-12.0991,1.3053,-.7985;-10.2449,1.365,-1.9878;-10.8269,-.2767,-1.592;-12.9093,1.3684,1.2502;-12.4842,-.2535,.6627;-12.0928,2.4006,-.8238;-12.9108,.9473,-1.4369;/R:/0/N:1,2,10,13,8,9,6,3,7/E:(3,4)(5,6)/CRV:1.3,2.2,7.2,8.2,9.3 0.000000 1.354083 0.000000 2.549838 1.195755 0.000000 1.084836 2.118850 3.234729 0.000000 1.084878 2.118615 3.234536 1.874922 0.000000 4.401842 3.047763 1.852019 5.037582 5.034089 0.000000 6.261355 4.907432 3.711920 6.883047 6.859977 1.860501 0.000000 7.205463 5.872888 4.706349 7.803246 7.799625 2.947870 1.451372 0.000000 7.177901 5.848525 4.686372 7.794922 7.751085 2.937781 1.451315 2.379322 0.000000 8.536178 7.188504 6.000820 9.167454 9.089136 4.170319 2.360506 1.519964 2.369622 0.000000 7.013158 5.730483 4.631742 7.681687 7.508378 3.076948 2.070814 1.093481 3.187425 2.203806 0.000000 7.311797 6.011275 4.887031 7.776492 8.016103 3.253063 2.074090 1.096405 3.008408 2.179681 1.786137 0.000000 8.519966 7.172783 5.985704 9.095793 9.128313 4.156531 2.359330 2.370773 1.519581 1.529899 3.323169 2.840847 0.000000 6.963516 5.681748 4.584530 7.482517 7.608827 3.034524 2.070764 3.191836 1.093600 3.324062 4.052602 3.565427 2.203649 0.000000 7.280854 5.990599 4.880096 8.005904 7.717889 3.275270 2.074709 3.002687 1.096505 2.835754 3.552307 3.846817 2.179644 1.786181 0.000000 9.373712 8.034451 6.856627 9.953197 9.964991 5.050284 3.294898 2.178450 3.346721 1.092944 2.756592 2.419259 2.204009 4.193284 3.888566 0.000000 8.782573 7.455497 6.293209 9.512749 9.218694 4.525322 2.829418 2.162213 2.760279 1.095531 2.415684 3.058585 2.171026 3.828763 2.798451 1.776579 0.000000 8.758507 7.426993 6.259187 9.218806 9.468253 4.481432 2.823465 2.761098 2.161648 2.171167 3.829222 2.804348 1.095611 2.417030 3.059485 2.456293 3.067069 0.000000 9.350454 8.015434 6.842751 9.962804 9.906102 5.046177 3.295775 3.347818 2.178551 2.204080 4.191882 3.892939 1.092944 2.754105 2.421758 2.719897 2.456066 1.776887 0.000000 6.8284350 0.4534012 0.4328699 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= 231 231 231 231 231 MxSgAt= 19 MxSgA2= 19. 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. 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= 231 231 231 231 231 MxSgAt= 19 MxSgA2= 19. 1 Using compressed storage, NAtomX= 19. Will process 20 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. 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. 6041 words used for storage of precomputed grid. Two-electron integral symmetry not used. MDV= 104857600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 880000000 NMat= 57 IRICut= 142 DoRegI=T DoRafI=T ISym2E= 0 IDoP0=3 IntGTp=3. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 54 vectors produced by pass 0 Test12= 1.01D-14 1.67D-09 XBig12= 1.78D-01 1.43D-01. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 1.01D-14 1.67D-09 XBig12= 8.00D-02 6.65D-02. 54 vectors produced by pass 2 Test12= 1.01D-14 1.67D-09 XBig12= 1.96D-03 1.37D-02. 54 vectors produced by pass 3 Test12= 1.01D-14 1.67D-09 XBig12= 9.14D-06 5.99D-04. 54 vectors produced by pass 4 Test12= 1.01D-14 1.67D-09 XBig12= 1.39D-08 2.15D-05. 41 vectors produced by pass 5 Test12= 1.01D-14 1.67D-09 XBig12= 1.87D-11 9.11D-07. 10 vectors produced by pass 6 Test12= 1.01D-14 1.67D-09 XBig12= 1.97D-14 2.77D-08. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 321 with 60 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 167.092 -10.068 91.327 0.569 -0.387 99.545 -5.17339138e+00 6.77727314e-01 -4.73097086e-02 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 6 6 7 1 1 3 8 6 6 6 1 1 6 1 1 1 1 1 1 0.009045007 -0.001239925 0.000042152 -0.020238395 0.002663087 -0.000145801 0.025233974 -0.003342582 0.000230075 0.001015348 0.001091336 0.000051475 0.000682352 -0.001244431 -0.000028273 -0.017016849 0.002325344 -0.000221587 -0.003446945 0.000440957 0.000001646 0.011122670 -0.002373616 0.027380079 0.011808291 -0.000673289 -0.027118417 -0.015081947 0.001437728 0.016311241 -0.002431361 0.014336620 -0.004454280 -0.006011077 -0.012925726 -0.005372664 -0.014677133 0.002475842 -0.016563936 -0.006127452 -0.013302274 0.004391861 -0.002522254 0.014073425 0.005234800 0.005558506 -0.013503260 -0.004717433 0.008876720 0.011903412 -0.003895911 0.005449087 -0.013777393 0.004023826 0.008761458 0.011634745 0.004851147 0.027380079 0.010325144 (Enter /programmes/installation/Gaussian/G16_C01/g16/l716.exe) Closed 1 1 1 -372.089410525958 -372.089411889250 -0.000001363292 -372.089411932019 -0.000000042769 -372.089411932593 -0.000000000575 -372.089411934351 -0.000000001757 -372.089411934371 -0.000000000020 -372.089411934396 -0.000000000025 -372.089411934 7 3.693958980887e+02 -1.564653500094e+03 4.736492880638e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 104857600 LenX= 104744835 LenY= 104691033 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. Fock matrices will be formed incrementally for 20 cycles. (Enter /programmes/installation/Gaussian/G16_C01/g16/l716.exe) PT16613.400S Thu Jan 9 10:40:14 2025 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 6 7 8 9 10 13 C C N Li O C C C C -0.896899 0.219860 -0.024660 0.568673 -0.281778 0.213413 0.213625 -0.006081 -0.006154 -0.00000 -10.17475 -10.17458 -10.12453 -1.94768 -1.06213 -0.86867 -0.80010 -0.75542 -0.69655 -0.60733 -0.60583 -0.51592 -0.51431 -0.46263 -0.44846 -0.43879 -0.41426 -0.41318 -0.38148 -0.37407 -0.36173 -0.35134 -0.33886 -0.33727 -0.29834 -0.28171 -0.16943 -0.00585 0.00422 0.00582 0.00730 0.02630 0.02924 0.03336 0.03477 0.03653 0.04454 0.04738 0.05172 0.05401 0.05671 0.05977 0.06350 0.06829 0.07677 0.09430 0.09830 0.10723 0.10937 0.11424 0.11683 0.11778 0.12648 0.13054 0.13343 0.14016 0.14325 0.15705 0.15916 0.16051 0.16932 0.17183 0.17506 0.17800 0.18414 0.19076 0.19209 0.19411 0.20601 0.21616 0.22117 0.22792 0.22999 0.23181 0.23511 0.24183 0.25468 0.26657 0.28432 0.28855 0.29658 0.30305 0.31173 0.31241 0.33125 0.34885 0.35270 0.35582 0.37270 0.37936 0.38766 0.39158 0.39932 0.40281 0.42694 0.43184 0.51310 0.54943 0.58393 0.59444 0.64831 0.67671 0.68369 0.70282 0.71977 0.73324 0.73487 0.74666 0.75600 0.76784 0.78049 0.79054 0.79674 0.81527 0.82482 0.84560 0.86615 0.87779 0.94124 0.95097 0.97355 0.99242 0.99764 1.02329 1.03524 1.05486 1.06337 1.08034 1.08726 1.11392 1.12784 1.13038 1.15629 1.16156 1.17791 1.20071 1.23239 1.25906 1.31818 1.33794 1.40106 1.43393 1.46790 1.53696 1.54332 1.55320 1.57346 1.59003 1.60166 1.63093 1.65446 1.69256 1.72983 1.75809 1.79682 1.80281 1.81885 1.87459 1.89549 1.92585 1.95709 1.95877 1.96813 1.97663 2.00932 2.01454 2.01645 2.04893 2.06198 2.08472 2.08697 2.11890 2.14935 2.17988 2.19502 2.26260 2.28236 2.31669 2.33869 2.37572 2.39756 2.40802 2.45291 2.47981 2.51134 2.52053 2.53411 2.58922 2.61407 2.67462 2.68212 2.73610 2.75123 2.78799 2.80137 2.80922 2.82896 2.83652 2.86083 2.89007 2.91357 2.95083 2.97768 3.01401 3.02189 3.28409 3.31027 3.33437 3.33515 3.36385 3.40477 3.47526 3.50994 3.53277 3.58249 3.60151 3.66898 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 C C N H H Li O C C C H H C H H H H H H -1.230241 0.236334 -0.108346 0.171835 0.171764 0.598775 -0.311046 -0.091214 -0.087339 -0.371668 0.162690 0.171236 -0.378843 0.160500 0.173153 0.186984 0.179503 0.179631 0.186290 -0.00000 -5.52511176e+00 7.57754084e-01 -5.20795992e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -14.0434 1.9260 -0.1324 14.1755 162.4341 -47.9448 -51.1449 -20.9915 1.2885 0.0339 141.3193 -69.0596 -72.2597 -20.9915 1.2885 0.0339 -1262.8411 -90.2997 4.2954 417.5421 198.9651 -11.9962 421.5954 -27.9108 2.1885 -1.9153 3247.7062 -254.3175 -250.7889 -1512.0713 95.4886 979.9905 8.4033 -51.2928 5.3952 -4173.8575 -4109.4543 -81.7035 36.1427 -26.6953 305.8306 0 -372.0894119 7.437E-9 3.258E-6 105.0674628,-51.3441257,-53.7233371,-15.6066936,0.9579782,0.0251704 C01 [X(C6H10Li1N1O1)] -5.5251118 0.7577541 -0.0520796 0.000000755 0.000008478 -0.000000594 0.000001435 0.000006624 -0.000001124 0.000001661 0.000004491 -0.000000944 -0.000000191 0.000009620 -0.000002782 0.000002721 0.000009201 0.000000013 -0.000000913 0.000001928 -0.000000303 -0.000000291 -0.000000300 -0.000001630 -0.000000641 -0.000000614 0.000000975 0.000000225 -0.000002933 0.000001447 -0.000000720 -0.000003509 0.000001767 0.000001386 0.000001343 0.000001258 -0.000000894 0.000000552 -0.000001633 -0.000000870 -0.000006815 -0.000001039 -0.000001624 -0.000004548 -0.000000750 0.000000858 -0.000004404 0.000002308 -0.000000318 -0.000003336 0.000000569 0.000001409 -0.000003256 0.000003041 -0.000002870 -0.000005475 -0.000001623 -0.000001119 -0.000007046 0.000001045 109.0113 AuxInfo=1/0/N:10,13,8,9,7;1,2,3;6/E:(1,2)(3,4);;/CRV:;1.3,2.2,3.1;/rA:19nC3C2N2HHLi2O3CCCHHCHHHHHH/rB:s1;s2;s1;s1;s3;s6;s7;s7;s8;s8;s8;s9s10;s9;s9;s10;s10;s13;s13;/rC:-3.7281,-.0583,.0111;-5.068,.1366,.0055;-6.2513,.3089,.0006;-3.0526,.7904,-.0057;-3.323,-1.0645,.0319;-8.0852,.5669,-.0111;-9.9355,.7602,-.0316;-10.7696,.9756,1.1365;-10.7503,.7564,-1.2327;-12.197,.8036,.6434;-10.4741,.2537,1.9027;-10.5857,1.9915,1.5056;-12.0991,1.3053,-.7985;-10.2449,1.365,-1.9878;-10.8269,-.2767,-1.592;-12.9093,1.3684,1.2502;-12.4842,-.2535,.6627;-12.0928,2.4006,-.8238;-12.9108,.9473,-1.4369;/R:/0/N:1,2,10,13,8,9,6,3,7/E:(3,4)(5,6)/CRV:1.3,2.2,7.2,8.2,9.3 Gaussian 16 GINC-NOEUD66 JRIO COMMENT EM64L-G16RevC.01 RB3PW91 GenECP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3PW91/GenECP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 109.0113 AuxInfo=1/0/N:10,13,8,9,7;1,2,3;6/E:(1,2)(3,4);;/CRV:;1.3,2.2,3.1;/rA:19nC3C2N2HHLi2O3CCCHHCHHHHHH/rB:s1;s2;s1;s1;s3;s6;s7;s7;s8;s8;s8;s9s10;s9;s9;s10;s10;s13;s13;/rC:-3.7281,-.0583,.0111;-5.068,.1366,.0055;-6.2513,.3089,.0006;-3.0526,.7904,-.0057;-3.323,-1.0645,.0319;-8.0852,.5669,-.0111;-9.9355,.7602,-.0316;-10.7696,.9756,1.1365;-10.7503,.7564,-1.2327;-12.197,.8036,.6434;-10.4741,.2537,1.9027;-10.5857,1.9915,1.5056;-12.0991,1.3053,-.7985;-10.2449,1.365,-1.9878;-10.8269,-.2767,-1.592;-12.9093,1.3684,1.2502;-12.4842,-.2535,.6627;-12.0928,2.4006,-.8238;-12.9108,.9473,-1.4369;/R:/0/N:1,2,10,13,8,9,6,3,7/E:(3,4)(5,6)/CRV:1.3,2.2,7.2,8.2,9.3 COMMENT Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 12 12 14 1 1 7 16 12 12 12 1 1 12 1 1 1 1 1 1 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 7.0160045 15.9949146 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 1 1 3 0 0 0 0 1 1 0 1 1 1 1 1 1 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.3500000 5.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /programmes/installation/Gaussian/G16_C01/g16/l101.exe) Structure from the checkpoint file: "THF_LiN.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 1 2 3 6 7 7 8 8 8 9 9 9 10 10 10 13 13 2 4 5 3 6 7 8 9 10 11 12 13 14 15 13 16 17 18 19 1.3541 1.0848 1.0849 1.1958 1.852 1.8605 1.4514 1.4513 1.52 1.0935 1.0964 1.5196 1.0936 1.0965 1.5299 1.0929 1.0955 1.0956 1.0929 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 2 2 4 6 6 8 7 7 7 10 10 11 7 7 7 13 13 14 8 8 8 13 13 16 9 9 9 10 10 18 1 1 1 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 4 5 5 8 9 9 10 11 12 11 12 12 13 14 15 14 15 15 13 16 17 16 17 17 10 18 19 18 19 19 120.2291 120.2032 119.5678 125.3161 124.5514 110.1089 105.1788 108.0995 108.1855 113.9761 111.8157 109.2994 105.1264 108.0924 108.2321 113.9838 111.8339 109.2872 102.0344 111.9295 110.4702 113.2955 110.4753 108.542 101.9834 110.4473 111.9651 110.4816 113.3013 108.5638 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 A31 A32 A33 A34 A35 A36 1 2 3 1 2 3 2 3 6 2 3 6 3 6 7 3 6 7 4 14 11 4 14 11 -1 -1 -1 -2 -2 -2 179.9909 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.9421 179.649 179.9997 179.3169 183.0816 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 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 4 4 5 5 6 6 6 9 9 9 6 6 6 8 8 8 7 7 7 11 11 11 12 12 12 7 7 7 14 14 14 15 15 15 8 8 8 16 16 16 17 17 17 1 1 1 1 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 8 9 8 9 10 11 12 10 11 12 13 14 15 13 14 15 13 16 17 13 16 17 13 16 17 10 18 19 10 18 19 10 18 19 9 18 19 9 18 19 9 18 19 -86.1777 94.0011 94.0511 -85.7701 -169.5462 -47.4304 70.8221 12.1584 134.2742 -107.4733 -165.3363 -43.2441 75.0156 12.975 135.0671 -106.6732 -31.9115 -153.3597 85.5629 -150.1373 88.4145 -32.6629 85.277 -36.1712 -157.2486 -32.3902 85.0545 -153.8322 -150.5776 -33.133 87.9804 84.8322 -157.7231 -36.6098 39.0137 -78.4062 159.5277 159.514 42.094 -79.972 -78.457 164.123 42.057 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|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. 0.00011 0.00038 0.00091 0.00287 0.00339 0.00395 0.00407 0.00785 0.01876 0.02022 0.02133 0.02228 0.02898 0.03986 0.04073 0.04456 0.04465 0.04931 0.05008 0.05138 0.05834 0.06281 0.06819 0.06829 0.07245 0.08032 0.08735 0.08866 0.09136 0.09380 0.10180 0.13654 0.20910 0.22348 0.24272 0.25912 0.28765 0.30438 0.31479 0.33631 0.33732 0.33930 0.34039 0.34752 0.34822 0.34968 0.35286 0.36728 0.36975 0.52186 1.01451 Angle between quadratic step and forces= 83.33 degrees. 1 2 0.00020285 0.00000005 0.00000005 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 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 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 2.55885 2.05004 2.05012 2.25965 3.49981 3.51584 2.74269 2.74259 2.87232 2.06638 2.07191 2.87159 2.06660 2.07209 2.89109 2.06536 2.07025 2.07040 2.06537 2.09839 2.09794 2.08685 2.18718 2.17383 1.92176 1.83572 1.88669 1.88819 1.98926 1.95155 1.90763 1.83480 1.88657 1.88901 1.98939 1.95187 1.90742 1.78084 1.95354 1.92807 1.97738 1.92816 1.89442 1.77995 1.92767 1.95416 1.92827 1.97748 1.89480 3.14143 3.14058 3.13547 3.14159 3.12967 3.19538 -1.50408 1.64063 1.64150 -1.49697 -2.95914 -0.82782 1.23608 0.21220 2.34353 -1.87576 -2.88566 -0.75475 1.30927 0.22646 2.35737 -1.86180 -0.55696 -2.67663 1.49335 -2.62039 1.54312 -0.57008 1.48836 -0.63131 -2.74451 -0.56532 1.48448 -2.68488 -2.62808 -0.57828 1.53555 1.48060 -2.75279 -0.63896 0.68092 -1.36845 2.78428 2.78404 0.73468 -1.39578 -1.36933 2.86449 0.73403 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00001 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 0.00003 -0.00003 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00005 0.00007 0.00000 0.00007 -0.00003 0.00071 0.00068 0.00069 0.00065 -0.00009 -0.00010 -0.00010 -0.00011 -0.00011 -0.00011 0.00008 0.00008 0.00008 0.00009 0.00010 0.00009 0.00008 0.00008 0.00009 0.00007 0.00007 0.00008 0.00007 0.00008 0.00008 -0.00004 -0.00004 -0.00004 -0.00004 -0.00004 -0.00004 -0.00004 -0.00004 -0.00004 -0.00002 -0.00002 -0.00002 -0.00003 -0.00003 -0.00002 -0.00004 -0.00003 -0.00003 -0.00000 -0.00000 -0.00000 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00001 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 0.00003 -0.00003 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00005 0.00007 0.00000 0.00007 -0.00003 0.00071 0.00068 0.00069 0.00065 -0.00009 -0.00010 -0.00010 -0.00011 -0.00011 -0.00011 0.00008 0.00008 0.00008 0.00009 0.00010 0.00009 0.00008 0.00008 0.00009 0.00007 0.00007 0.00008 0.00007 0.00008 0.00008 -0.00004 -0.00004 -0.00004 -0.00004 -0.00004 -0.00004 -0.00004 -0.00004 -0.00004 -0.00002 -0.00002 -0.00002 -0.00003 -0.00003 -0.00002 -0.00004 -0.00003 -0.00003 2.55885 2.05004 2.05012 2.25965 3.49983 3.51584 2.74270 2.74258 2.87232 2.06638 2.07190 2.87159 2.06660 2.07210 2.89109 2.06536 2.07025 2.07040 2.06537 2.09839 2.09794 2.08685 2.18721 2.17380 1.92176 1.83573 1.88670 1.88818 1.98925 1.95156 1.90763 1.83480 1.88657 1.88901 1.98940 1.95187 1.90742 1.78084 1.95353 1.92807 1.97738 1.92816 1.89441 1.77995 1.92766 1.95417 1.92827 1.97748 1.89479 3.14143 3.14064 3.13554 3.14159 3.12974 3.19535 -1.50337 1.64130 1.64219 -1.49632 -2.95923 -0.82791 1.23598 0.21210 2.34342 -1.87588 -2.88558 -0.75467 1.30935 0.22655 2.35746 -1.86170 -0.55688 -2.67655 1.49344 -2.62032 1.54320 -0.56999 1.48844 -0.63123 -2.74442 -0.56536 1.48444 -2.68492 -2.62811 -0.57832 1.53550 1.48057 -2.75283 -0.63900 0.68089 -1.36847 2.78427 2.78401 0.73465 -1.39580 -1.36937 2.86446 0.73401 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.001237 0.000203 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.697454e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 1 2 3 6 7 7 8 8 8 9 9 9 10 10 10 13 13 2 4 5 3 6 7 8 9 10 11 12 13 14 15 13 16 17 18 19 1.3541 1.0848 1.0849 1.1958 1.852 1.8605 1.4514 1.4513 1.52 1.0935 1.0964 1.5196 1.0936 1.0965 1.5299 1.0929 1.0955 1.0956 1.0929 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 2 2 4 6 6 8 7 7 7 10 10 11 7 7 7 13 13 14 8 8 8 13 13 16 9 9 9 10 10 18 1 1 1 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 4 5 5 8 9 9 10 11 12 11 12 12 13 14 15 14 15 15 13 16 17 16 17 17 10 18 19 18 19 19 120.2291 120.2032 119.5678 125.3161 124.5514 110.1089 105.1788 108.0995 108.1855 113.9761 111.8157 109.2994 105.1264 108.0924 108.2321 113.9838 111.8339 109.2872 102.0344 111.9295 110.4702 113.2955 110.4753 108.542 101.9834 110.4473 111.9651 110.4816 113.3013 108.5638 -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|-DE/DX = 0.0 A31 A32 A33 A34 A35 1 2 3 1 2 2 3 6 2 3 3 6 7 3 6 4 14 11 4 14 -1 -1 -1 -2 -2 179.9909 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.9421 179.649 179.9997 179.3169 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 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 4 4 5 5 6 6 6 9 9 9 6 6 6 8 8 8 7 7 7 11 11 11 12 12 12 7 7 7 14 14 14 15 15 15 8 8 8 16 16 16 17 17 1 1 1 1 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 8 9 8 9 10 11 12 10 11 12 13 14 15 13 14 15 13 16 17 13 16 17 13 16 17 10 18 19 10 18 19 10 18 19 9 18 19 9 18 19 9 18 -86.1777 94.0011 94.0511 -85.7701 -169.5462 -47.4304 70.8221 12.1584 134.2742 -107.4733 -165.3363 -43.2441 75.0156 12.975 135.0671 -106.6732 -31.9115 -153.3597 85.5629 -150.1373 88.4145 -32.6629 85.277 -36.1712 -157.2486 -32.3902 85.0545 -153.8322 -150.5776 -33.133 87.9804 84.8322 -157.7231 -36.6098 39.0137 -78.4062 159.5277 159.514 42.094 -79.972 -78.457 164.123 -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|-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 Grimme-D3(BJ) -0.0255745600 PCM SMD-Coulomb. Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 0.000000 1.354083 0.000000 2.549838 1.195755 0.000000 1.084836 2.118850 3.234729 0.000000 1.084878 2.118615 3.234536 1.874922 0.000000 4.401842 3.047763 1.852019 5.037582 5.034089 0.000000 6.261355 4.907432 3.711920 6.883047 6.859977 1.860501 0.000000 7.205463 5.872888 4.706349 7.803246 7.799625 2.947870 1.451372 0.000000 7.177901 5.848525 4.686372 7.794922 7.751085 2.937781 1.451315 2.379322 0.000000 8.536178 7.188504 6.000820 9.167454 9.089136 4.170319 2.360506 1.519964 2.369622 0.000000 7.013158 5.730483 4.631742 7.681687 7.508378 3.076948 2.070814 1.093481 3.187425 2.203806 0.000000 7.311797 6.011275 4.887031 7.776492 8.016103 3.253063 2.074090 1.096405 3.008408 2.179681 1.786137 0.000000 8.519966 7.172783 5.985704 9.095793 9.128313 4.156531 2.359330 2.370773 1.519581 1.529899 3.323169 2.840847 0.000000 6.963516 5.681748 4.584530 7.482517 7.608827 3.034524 2.070764 3.191836 1.093600 3.324062 4.052602 3.565427 2.203649 0.000000 7.280854 5.990599 4.880096 8.005904 7.717889 3.275270 2.074709 3.002687 1.096505 2.835754 3.552307 3.846817 2.179644 1.786181 0.000000 9.373712 8.034451 6.856627 9.953197 9.964991 5.050284 3.294898 2.178450 3.346721 1.092944 2.756592 2.419259 2.204009 4.193284 3.888566 0.000000 8.782573 7.455497 6.293209 9.512749 9.218694 4.525322 2.829418 2.162213 2.760279 1.095531 2.415684 3.058585 2.171026 3.828763 2.798451 1.776579 0.000000 8.758507 7.426993 6.259187 9.218806 9.468253 4.481432 2.823465 2.761098 2.161648 2.171167 3.829222 2.804348 1.095611 2.417030 3.059485 2.456293 3.067069 0.000000 9.350454 8.015434 6.842751 9.962804 9.906102 5.046177 3.295775 3.347818 2.178551 2.204080 4.191882 3.892939 1.092944 2.754105 2.421758 2.719897 2.456066 1.776887 0.000000 6.8284350 0.4534012 0.4328699 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. 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= 231 231 231 231 231 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -372.089411934400 -372.089411934 1 3.693958963182e+02 -1.564653500551e+03 4.736492902911e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 104857600 LenX= 104744835 LenY= 104691033 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. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 19. Will process 20 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) 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. 6041 words used for storage of precomputed grid. Two-electron integral symmetry not used. MDV= 104857600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 880000000 NMat= 57 IRICut= 142 DoRegI=T DoRafI=T ISym2E= 0 IDoP0=3 IntGTp=3. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 1.01D-14 1.67D-09 XBig12= 1.15D+02 4.39D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.01D-14 1.67D-09 XBig12= 3.16D+01 1.14D+00. 57 vectors produced by pass 2 Test12= 1.01D-14 1.67D-09 XBig12= 2.38D-01 7.01D-02. 57 vectors produced by pass 3 Test12= 1.01D-14 1.67D-09 XBig12= 1.63D-03 5.68D-03. 57 vectors produced by pass 4 Test12= 1.01D-14 1.67D-09 XBig12= 4.87D-06 3.66D-04. 40 vectors produced by pass 5 Test12= 1.01D-14 1.67D-09 XBig12= 5.93D-09 1.09D-05. 7 vectors produced by pass 6 Test12= 1.01D-14 1.67D-09 XBig12= 5.20D-12 4.02D-07. 2 vectors produced by pass 7 Test12= 1.01D-14 1.67D-09 XBig12= 3.60D-15 1.01D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 334 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 114.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 154.969 -10.282 85.032 0.241 0.653 102.848 166.231 -11.253 90.328 0.317 0.663 100.838 (Enter /programmes/installation/Gaussian/G16_C01/g16/l716.exe) PT2698.500S Thu Jan 9 10:43:22 2025 -10.17475 -10.17458 -10.12453 -1.94768 -1.06213 -0.86867 -0.80010 -0.75542 -0.69655 -0.60733 -0.60583 -0.51592 -0.51431 -0.46263 -0.44846 -0.43879 -0.41426 -0.41318 -0.38148 -0.37407 -0.36173 -0.35134 -0.33886 -0.33727 -0.29834 -0.28171 -0.16943 -0.00585 0.00422 0.00582 0.00730 0.02630 0.02924 0.03336 0.03477 0.03653 0.04454 0.04738 0.05172 0.05401 0.05671 0.05977 0.06350 0.06829 0.07677 0.09430 0.09830 0.10723 0.10937 0.11424 0.11683 0.11778 0.12648 0.13054 0.13343 0.14016 0.14325 0.15705 0.15916 0.16051 0.16932 0.17183 0.17506 0.17800 0.18414 0.19076 0.19209 0.19411 0.20601 0.21616 0.22117 0.22792 0.22999 0.23181 0.23511 0.24183 0.25468 0.26657 0.28432 0.28855 0.29658 0.30305 0.31173 0.31241 0.33125 0.34885 0.35270 0.35582 0.37270 0.37936 0.38766 0.39158 0.39932 0.40281 0.42694 0.43184 0.51310 0.54943 0.58393 0.59444 0.64831 0.67671 0.68369 0.70282 0.71977 0.73324 0.73487 0.74666 0.75600 0.76784 0.78049 0.79054 0.79674 0.81527 0.82482 0.84560 0.86615 0.87779 0.94124 0.95097 0.97355 0.99242 0.99764 1.02329 1.03524 1.05486 1.06337 1.08034 1.08726 1.11392 1.12784 1.13038 1.15629 1.16156 1.17791 1.20071 1.23239 1.25906 1.31818 1.33794 1.40106 1.43393 1.46790 1.53696 1.54332 1.55320 1.57346 1.59003 1.60166 1.63093 1.65446 1.69256 1.72983 1.75809 1.79682 1.80281 1.81885 1.87459 1.89549 1.92585 1.95709 1.95877 1.96813 1.97663 2.00932 2.01454 2.01645 2.04893 2.06198 2.08472 2.08697 2.11890 2.14935 2.17988 2.19502 2.26260 2.28236 2.31669 2.33869 2.37572 2.39756 2.40802 2.45291 2.47981 2.51134 2.52053 2.53411 2.58922 2.61407 2.67462 2.68212 2.73610 2.75123 2.78799 2.80137 2.80922 2.82896 2.83652 2.86083 2.89007 2.91357 2.95083 2.97768 3.01401 3.02189 3.28409 3.31027 3.33437 3.33515 3.36385 3.40477 3.47526 3.50994 3.53277 3.58249 3.60151 3.66898 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 C C N H H Li O C C C H H C H H H H H H -1.230241 0.236334 -0.108346 0.171835 0.171764 0.598775 -0.311045 -0.091214 -0.087339 -0.371668 0.162690 0.171236 -0.378843 0.160500 0.173153 0.186984 0.179503 0.179631 0.186290 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 6 7 8 9 10 13 C C N Li O C C C C -0.886642 0.236334 -0.108346 0.598775 -0.311045 0.242713 0.246314 -0.005182 -0.012922 -0.00000 -5.52511117e+00 7.57753952e-01 -5.20797911e-02 1.54968585e+02 -1.02824157e+01 8.50324853e+01 2.40986956e-01 6.52570453e-01 1.02847736e+02 -4.2798 0.0003 0.0007 0.0008 8.6129 11.1447 22.6277 34.2681 45.2234 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 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.0515 32.9366 44.8063 57.1777 74.4062 111.3246 165.1818 172.8284 196.3593 263.1004 314.1891 444.1216 572.0406 576.1899 622.6777 721.9926 865.7171 880.1364 905.6672 924.9035 942.9430 975.1498 1005.3701 1050.3411 1062.5838 1163.8539 1174.7275 1191.9673 1194.6282 1263.8388 1267.0167 1317.2999 1346.3836 1377.8278 1403.9065 1413.3911 1472.5808 1483.2167 1510.4102 1519.7364 2141.0981 3064.2912 3068.7429 3078.1576 3081.3794 3132.5145 3133.7094 3145.4897 3152.5250 3180.9462 3274.5725 3.3558 3.9827 1.0686 3.3248 6.0028 3.0839 6.2547 6.3577 6.3158 1.6082 1.2959 2.8183 7.5254 1.7716 5.1628 2.9569 1.7140 1.9856 4.2411 1.5114 2.5443 1.5284 1.6419 1.5447 5.8408 1.7900 3.0288 1.2595 1.6067 1.1673 1.2170 1.3890 1.3352 1.3238 1.3436 1.3730 1.0955 1.1132 1.0899 1.1003 12.1398 1.0615 1.0634 1.0680 1.0616 1.1048 1.1035 1.1030 1.1067 1.0532 1.1179 0.0008 0.0025 0.0013 0.0064 0.0196 0.0225 0.1006 0.1119 0.1435 0.0656 0.0754 0.3275 1.4509 0.3465 1.1794 0.9081 0.7568 0.9062 2.0496 0.7618 1.3329 0.8563 0.9778 1.0041 3.8855 1.4286 2.4626 1.0543 1.3510 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