Gaussian 16 GINC-BERON207 GRUFOR coments ES64L-G16RevC.02 22-Jan-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 22 22 31 31 222 (6D, 7F) 6-31+G(d,p) 60 60 C1[X(C7H14N)] C1[X(C7H14N)] RM06 6-31+G(d,p) FOpt #p M06/6-31+G(d,p) scrf=(cpcm,solvent=acetonitrile) opt freq SCF=(XQC) 98.0816 1 1 AuxInfo=1/0/N:3,11,15,1,8,18,2,21/E:(1,2,3)(4,5,6)/CRV:8.4/rA:22nCCCHHHHCHHCHHHCHHCHHN4H/rB:;s1s2;s1;s1;s3;s3;;s8;s8;s2s8;s11;s11;s2;s2;s15;s15;s15;s18;s18;s1s8s18;s21;/rC:-.7389,.8726,-1.1286;1.3046,.0021,-.0003;.7753,1.0546,-.9776;-1.0176,.3618,-2.0549;-1.2958,1.8109,-1.0709;1.2536,.9505,-1.9568;1.006,2.0604,-.607;-.7347,-1.4161,-.1917;-1.013,-1.9627,.7141;-1.2893,-1.8381,-1.033;.7796,-1.3721,-.4232;1.2595,-2.1667,.1573;1.0116,-1.5537,-1.4794;2.3988,.004,-.0004;.7767,.3212,1.4007;1.0099,-.5022,2.0863;1.2538,1.2222,1.7996;-.738,.5404,1.3205;-1.2928,.0228,2.1066;-1.0181,1.5977,1.3387;-1.224,-.0025,0;-2.2461,-.0049,.0005; /NFS_R1/Userdata/grufor/SOFTWARE/g16/g16 Output=Quinuclidine_cat.log chk=Quinuclidine_cat.chk Mem=12000MB NProc=12 #p M06/6-31+G(d,p) scrf=(cpcm,solvent=acetonitrile) opt freq SCF=(XQC) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=1,6=6,7=111,11=2,25=1,30=1,70=2101,71=1,72=2,74=-54/1,2,3 4//1 5/5=2,8=3,13=1,38=5,53=2/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=1,6=6,7=111,11=2,25=1,30=1,70=2105,71=1,72=2,74=-54/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5,53=2/2,8 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 coments 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 12 12 12 1 1 1 1 12 1 1 12 1 1 1 12 1 1 12 1 1 14 1 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 14.0030740 1.0078250 0 0 0 1 1 1 1 0 1 1 0 1 1 1 0 1 1 0 1 1 2 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 -0.0000000 -0.0000000 -0.0000000 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 1 1 2 2 2 2 3 3 8 8 8 8 11 11 15 15 15 18 18 18 21 3 4 5 21 3 11 14 15 6 7 9 10 11 21 12 13 16 17 18 19 20 21 22 1.5325 1.0939 1.0927 1.5082 1.5307 1.5307 1.0942 1.5308 1.0948 1.0965 1.0939 1.0925 1.5324 1.5081 1.0948 1.0964 1.0965 1.0948 1.5325 1.0926 1.094 1.5082 1.0221 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 3 3 3 4 4 5 3 3 3 11 11 14 1 1 1 2 2 6 9 9 9 10 10 11 2 2 2 8 8 12 2 2 2 16 16 17 15 15 15 19 19 20 1 1 1 8 8 18 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 8 8 8 8 8 8 11 11 11 11 11 11 15 15 15 15 15 15 18 18 18 18 18 18 21 21 21 21 21 21 4 5 21 5 21 21 11 14 15 14 15 15 2 6 7 6 7 7 10 11 21 11 21 21 8 12 13 12 13 13 16 17 18 17 18 18 19 20 21 20 21 21 8 18 22 18 22 22 112.9902 113.3522 108.2385 108.4151 106.303 107.1471 108.8001 110.15 108.7685 110.1545 108.7688 110.1597 108.8387 109.4065 110.4934 110.7721 110.0098 107.3148 108.3908 113.0082 106.2917 113.353 107.1666 108.2356 108.8406 110.7723 110.0122 109.4032 110.4791 107.3276 110.0168 110.7796 108.8305 107.3065 110.5075 109.3945 113.3604 112.9815 108.2303 108.4143 107.2047 106.255 110.1442 110.037 108.8661 110.127 108.8043 108.8258 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 4 4 4 5 5 5 21 21 21 3 3 3 4 4 4 5 5 5 11 11 11 14 14 14 15 15 15 3 3 3 14 14 14 15 15 15 3 3 3 11 11 11 14 14 14 9 9 9 10 10 10 21 21 21 9 9 9 10 10 10 11 11 11 2 2 2 16 16 16 17 17 17 15 15 15 19 19 19 20 20 20 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 3 3 3 3 3 3 3 3 3 21 21 21 21 21 21 21 21 21 3 3 3 3 3 3 3 3 3 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 11 11 11 11 11 11 11 11 11 21 21 21 21 21 21 21 21 21 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 2 6 7 2 6 7 2 6 7 8 18 22 8 18 22 8 18 22 1 6 7 1 6 7 1 6 7 8 12 13 8 12 13 8 12 13 16 17 18 16 17 18 16 17 18 2 12 13 2 12 13 2 12 13 1 18 22 1 18 22 1 18 22 19 20 21 19 20 21 19 20 21 1 8 22 1 8 22 1 8 22 -102.0253 19.1386 137.0778 134.1294 -104.7067 13.2326 15.4184 136.5823 -105.4785 -70.0289 51.5666 170.75 51.6286 173.2241 -67.5925 167.3939 -71.0106 48.1728 49.9251 -70.3991 171.1183 170.7634 50.4392 -68.0433 -68.4117 171.264 52.7815 -68.4173 171.2611 52.761 170.7471 50.4256 -68.0745 49.9194 -70.4022 171.0977 171.0988 -70.4198 49.889 52.7422 171.2236 -68.4675 -68.0824 50.399 170.7079 -101.9806 19.1828 137.1272 134.1918 -104.6448 13.2996 15.4579 136.6213 -105.4343 173.1545 51.6126 -67.5867 -71.1043 167.3538 48.1544 51.4837 -70.0582 170.7425 134.305 -101.8512 15.5226 13.396 137.2398 -105.3863 -104.5342 19.3095 136.6834 -70.1539 51.4518 170.638 167.2299 -71.1644 48.0218 51.4616 173.0673 -67.7465 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 222 A 222 A 354 222 432.7694382184 22 1.00e+00 60 F IExCor= 4235 DFT=T Ex+Corr=M06 ExCW=0 ScaHFX= 0.270000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 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. One-electron integral symmetry used in STVInt NBasis= 222 RedAO= T EigKep= 2.46D-05 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Berny optimization. local minimum Step number 3 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00326 0.00381 0.00734 0.01646 0.02317 0.02398 0.03202 0.03303 0.03828 0.04280 0.04418 0.04518 0.04705 0.04801 0.04929 0.05105 0.05290 0.05502 0.05918 0.06437 0.06582 0.07513 0.07653 0.07678 0.07690 0.07708 0.07747 0.07882 0.08194 0.08243 0.08605 0.10120 0.10336 0.11867 0.13852 0.17987 0.18585 0.25541 0.26593 0.27613 0.27803 0.28101 0.29009 0.30244 0.31971 0.32923 0.34072 0.34076 0.34174 0.34245 0.34266 0.34299 0.34334 0.34351 0.34365 0.34419 0.34513 0.39115 0.42735 0.49762 -8.32836203e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 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 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 2.89596 2.06726 2.06454 2.84974 2.89240 2.89258 2.06771 2.89278 2.06887 2.07205 2.06714 2.06495 2.89612 2.84954 2.06876 2.07206 2.07187 2.06888 2.89601 2.06472 2.06717 2.84985 1.93176 1.97127 1.97876 1.88955 1.89236 1.85495 1.87024 1.89822 1.92258 1.89877 1.92261 1.89863 1.92254 1.89936 1.90916 1.92902 1.93327 1.92020 1.87293 1.89287 1.97125 1.85509 1.97824 1.87034 1.88939 1.89946 1.93360 1.92001 1.90953 1.92835 1.87299 1.91989 1.93384 1.89964 1.87307 1.92800 1.90950 1.97823 1.97211 1.88932 1.89193 1.87020 1.85539 1.92111 1.92212 1.89891 1.92126 1.90001 1.90000 -1.77938 0.33490 2.39336 2.34239 -1.82651 0.23194 0.26975 2.38403 -1.84070 -1.22299 0.89846 2.97963 0.89943 3.02088 -1.18113 2.92000 -1.24174 0.83943 0.87148 -1.22796 2.98733 2.98019 0.88074 -1.18715 -1.19403 2.98972 0.92183 -1.19447 2.98855 0.92049 2.98002 0.87986 -1.18820 0.87112 -1.22905 2.98609 2.98626 -1.22871 0.87168 0.92101 2.98923 -1.19356 -1.18793 0.88029 2.98068 -1.77940 0.33556 2.39393 2.34212 -1.82610 0.23226 0.26978 2.38474 -1.84008 3.02120 0.89924 -1.18209 -1.24072 2.92051 0.83918 0.89882 -1.22314 2.97872 2.34101 -1.78111 0.26890 0.23140 2.39247 -1.84071 -1.82683 0.33424 2.38425 -1.22182 0.89953 2.98086 2.92196 -1.23987 0.84146 0.90171 3.02306 -1.17879 0.00006 -0.00002 0.00007 0.00014 0.00011 -0.00004 0.00000 -0.00009 0.00003 -0.00002 -0.00001 -0.00017 0.00002 0.00014 0.00001 0.00001 0.00005 -0.00001 -0.00004 0.00006 -0.00001 -0.00007 -0.00007 0.00005 0.00002 -0.00008 -0.00006 0.00001 0.00006 0.00006 -0.00001 0.00003 -0.00000 -0.00008 0.00000 0.00003 -0.00000 -0.00002 -0.00001 -0.00001 0.00001 -0.00003 0.00001 0.00002 -0.00001 0.00007 -0.00005 0.00003 -0.00003 -0.00000 -0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00003 0.00003 0.00001 -0.00002 0.00000 0.00010 0.00004 -0.00004 -0.00012 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00005 -0.00001 0.00000 0.00007 0.00001 0.00003 0.00004 -0.00002 -0.00000 -0.00002 -0.00003 -0.00003 0.00001 0.00000 0.00000 0.00003 0.00002 0.00001 0.00001 0.00002 0.00003 -0.00002 -0.00000 0.00001 0.00003 0.00004 0.00006 0.00000 0.00000 -0.00002 -0.00004 -0.00004 -0.00006 0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00007 0.00004 0.00005 0.00003 -0.00000 0.00001 -0.00001 -0.00005 0.00001 -0.00000 -0.00004 0.00001 -0.00001 -0.00005 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00002 -0.00002 -0.00002 -0.00002 0.00005 -0.00000 -0.00003 0.00004 -0.00002 -0.00004 0.00003 -0.00003 -0.00002 0.00003 -0.00010 -0.00002 0.00002 -0.00012 -0.00000 0.00006 0.00002 -0.00002 0.00001 0.00009 0.00003 -0.00011 -0.00003 0.00006 -0.00007 0.00001 -0.00002 0.00005 -0.00006 -0.00009 0.00005 -0.00001 0.00010 0.00008 -0.00013 -0.00009 0.00005 -0.00014 0.00005 0.00014 -0.00002 -0.00002 -0.00001 -0.00002 -0.00008 0.00009 0.00002 0.00002 -0.00004 0.00032 -0.00035 -0.00006 0.00007 -0.00010 0.00012 -0.00009 -0.00006 0.00002 -0.00001 0.00021 -0.00006 -0.00006 0.00014 0.00007 0.00007 -0.00034 0.00011 -0.00016 0.00010 0.00001 0.00002 -0.00015 0.00019 -0.00008 0.00022 -0.00016 -0.00023 -0.00002 0.00028 -0.00007 -0.00011 -0.00014 0.00003 -0.00000 -0.00004 -0.00015 -0.00018 -0.00022 0.00018 -0.00002 0.00035 0.00015 -0.00004 0.00033 -0.00002 -0.00021 0.00016 0.00023 0.00033 0.00035 0.00015 0.00024 0.00026 0.00025 0.00035 0.00036 -0.00018 -0.00007 0.00003 -0.00014 -0.00003 0.00007 -0.00010 0.00001 0.00012 -0.00038 -0.00025 0.00002 -0.00029 -0.00016 0.00012 -0.00024 -0.00011 0.00016 0.00034 0.00020 0.00024 0.00013 -0.00001 0.00004 0.00014 -0.00000 0.00004 -0.00051 -0.00058 -0.00077 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-0.00008 -0.00011 -0.00001 -0.00014 -0.00017 -0.00003 0.00004 -0.00011 -0.00010 -0.00002 -0.00018 0.00002 0.00009 -0.00006 0.00053 0.00036 0.00000 0.00040 0.00023 -0.00012 0.00047 0.00030 -0.00006 0.00023 0.00028 0.00029 0.00087 0.00091 0.00092 0.00020 0.00025 0.00025 -0.00010 -0.00022 0.00027 -0.00039 -0.00051 -0.00001 -0.00018 -0.00029 0.00020 0.00010 0.00010 -0.00003 -0.00016 -0.00015 -0.00028 -0.00033 -0.00032 -0.00046 -0.00009 0.00023 0.00007 -0.00037 -0.00004 -0.00020 -0.00033 -0.00001 -0.00016 0.00004 -0.00003 0.00007 0.00005 0.00008 -0.00002 0.00000 -0.00008 0.00003 0.00000 -0.00002 -0.00015 0.00003 0.00017 0.00000 -0.00001 0.00004 0.00000 0.00001 0.00005 -0.00001 -0.00010 -0.00003 0.00010 -0.00003 -0.00008 -0.00014 0.00005 0.00011 0.00002 0.00000 0.00017 0.00001 -0.00014 -0.00006 0.00007 0.00001 -0.00005 -0.00002 -0.00004 0.00004 -0.00019 -0.00021 -0.00007 -0.00000 0.00054 -0.00003 -0.00007 0.00002 0.00000 -0.00013 0.00015 0.00003 -0.00005 -0.00012 0.00003 0.00006 0.00011 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1.88947 1.89223 1.85500 1.87035 1.89824 1.92258 1.89894 1.92262 1.89849 1.92248 1.89943 1.90917 1.92897 1.93325 1.92016 1.87297 1.89268 1.97104 1.85502 1.97824 1.87089 1.88936 1.89939 1.93362 1.92001 1.90940 1.92849 1.87302 1.91984 1.93372 1.89967 1.87313 1.92810 1.90948 1.97830 1.97201 1.88934 1.89192 1.87004 1.85557 1.92141 1.92237 1.89878 1.92077 1.90017 1.89992 -1.77967 0.33462 2.39311 2.34223 -1.82666 0.23183 0.26952 2.38381 -1.84089 -1.22266 0.89852 2.97966 0.89985 3.02104 -1.18101 2.92034 -1.24166 0.83947 0.87166 -1.22782 2.98746 2.98039 0.88091 -1.18699 -1.19379 2.98992 0.92202 -1.19469 2.98852 0.92041 2.97978 0.87981 -1.18830 0.87104 -1.22894 2.98614 2.98640 -1.22859 0.87171 0.92112 2.98931 -1.19357 -1.18771 0.88048 2.98078 -1.77883 0.33604 2.39445 2.34312 -1.82519 0.23322 0.27012 2.38499 -1.83978 3.02058 0.89844 -1.18259 -1.24134 2.91971 0.83868 0.89850 -1.22364 2.97852 2.34061 -1.78153 0.26865 0.23098 2.39203 -1.84098 -1.82737 0.33367 2.38385 -1.22163 0.89994 2.98112 2.92216 -1.23946 0.84172 0.90189 3.02346 -1.17854 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000169 0.000040 0.001567 0.000320 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.998769e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 1 1 2 2 2 2 3 3 8 8 8 8 11 11 15 15 15 18 18 18 21 3 4 5 21 3 11 14 15 6 7 9 10 11 21 12 13 16 17 18 19 20 21 22 1.5325 1.0939 1.0925 1.508 1.5306 1.5307 1.0942 1.5308 1.0948 1.0965 1.0939 1.0927 1.5326 1.5079 1.0947 1.0965 1.0964 1.0948 1.5325 1.0926 1.0939 1.5081 1.0222 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001 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 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 3 3 3 4 4 5 3 3 3 11 11 14 1 1 1 2 2 6 9 9 9 10 10 11 2 2 2 8 8 12 2 2 2 16 16 17 15 15 15 19 19 20 1 1 1 8 8 18 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 8 8 8 8 8 8 11 11 11 11 11 11 15 15 15 15 15 15 18 18 18 18 18 18 21 21 21 21 21 21 4 5 21 5 21 21 11 14 15 14 15 15 2 6 7 6 7 7 10 11 21 11 21 21 8 12 13 12 13 13 16 17 18 17 18 18 19 20 21 20 21 21 8 18 22 18 22 22 112.9456 113.3749 108.2634 108.4244 106.2809 107.1569 108.76 110.1557 108.7915 110.1573 108.7835 110.1536 108.8255 109.3868 110.5247 110.7684 110.0194 107.3108 108.4535 112.9442 106.289 113.3449 107.1627 108.254 108.8312 110.7872 110.0084 109.4079 110.4861 107.3146 110.0018 110.8006 108.8413 107.3188 110.4662 109.4064 113.344 112.9933 108.2503 108.3994 107.1546 106.306 110.0713 110.1295 108.7995 110.0804 108.8623 108.8621 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 4 4 4 5 5 5 21 21 21 3 3 3 4 4 4 5 5 5 11 11 11 14 14 14 15 15 15 3 3 3 14 14 14 15 15 15 3 3 3 11 11 11 14 14 14 9 9 9 10 10 10 21 21 21 9 9 9 10 10 10 11 11 11 2 2 2 16 16 16 17 17 17 15 15 15 19 19 19 20 20 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 3 3 3 3 3 3 3 3 3 21 21 21 21 21 21 21 21 21 3 3 3 3 3 3 3 3 3 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 11 11 11 11 11 11 11 11 11 21 21 21 21 21 21 21 21 21 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 2 6 7 2 6 7 2 6 7 8 18 22 8 18 22 8 18 22 1 6 7 1 6 7 1 6 7 8 12 13 8 12 13 8 12 13 16 17 18 16 17 18 16 17 18 2 12 13 2 12 13 2 12 13 1 18 22 1 18 22 1 18 22 19 20 21 19 20 21 19 20 21 1 8 22 1 8 22 1 8 -101.9509 19.1884 137.1295 134.2091 -104.6516 13.2895 15.4553 136.5946 -105.4643 -70.0719 51.4781 170.7203 51.5338 173.0838 -67.674 167.3036 -71.1464 48.0957 49.932 -70.3572 171.1614 170.7521 50.4628 -68.0185 -68.4126 171.2981 52.8167 -68.4382 171.2312 52.7404 170.7427 50.4121 -68.0787 49.9115 -70.4191 171.0901 171.1001 -70.3997 49.9437 52.7702 171.2704 -68.3862 -68.0633 50.4369 170.7803 -101.9523 19.2264 137.162 134.1934 -104.6279 13.3077 15.457 136.6357 -105.4287 173.1019 51.5227 -67.7286 -71.0882 167.3326 48.0814 51.4984 -70.0809 170.6679 134.1302 -102.0499 15.407 13.2584 137.0784 -105.4647 -104.6694 19.1505 136.6075 -70.0053 51.5393 170.7907 167.4162 -71.0392 48.2122 51.6641 173.2087 -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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 C-PCM UFF Total charges None On-the-fly selection Acetonitrile 35.688000 1.806874 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 98.0816 AuxInfo=1/0/N:3,11,15,1,8,18,2,21/E:(1,2,3)(4,5,6)/CRV:8.4/rA:22nCCCHHHHCHHCHHHCHHCHHN4H/rB:;s1s2;s1;s1;s3;s3;;s8;s8;s2s8;s11;s11;s2;s2;s15;s15;s15;s18;s18;s1s8s18;s21;/rC:-.7389,.8726,-1.1286;1.3046,.0021,-.0003;.7753,1.0546,-.9776;-1.0176,.3617,-2.0549;-1.2958,1.8109,-1.0709;1.2536,.9505,-1.9568;1.006,2.0604,-.607;-.7347,-1.4161,-.1917;-1.013,-1.9627,.7141;-1.2893,-1.8381,-1.033;.7796,-1.3721,-.4232;1.2595,-2.1667,.1573;1.0116,-1.5537,-1.4794;2.3988,.004,-.0004;.7767,.3212,1.4007;1.0099,-.5022,2.0863;1.2538,1.2222,1.7996;-.738,.5404,1.3205;-1.2928,.0228,2.1066;-1.0181,1.5977,1.3387;-1.224,-.0025,0;-2.2461,-.0049,.0005; 0.000000 2.491337 0.000000 1.532545 1.530711 0.000000 1.093914 3.121417 2.203386 0.000000 1.092702 3.343706 2.206868 1.773654 0.000000 2.159212 2.174917 1.094780 2.348302 2.832814 0.000000 2.174291 2.166549 1.096468 3.012733 2.361281 1.765024 0.000000 2.473041 2.491291 3.000321 2.590804 3.391431 3.559477 3.910040 0.000000 3.392521 3.121197 3.894040 3.615246 4.184050 4.556088 4.691115 1.093897 0.000000 2.767620 3.343826 3.554305 2.440732 3.649211 3.885367 4.543995 1.092486 1.773194 0.000000 2.800371 1.530711 2.489246 2.983006 3.854702 2.823371 3.444911 1.532450 2.203509 2.206627 0.000000 3.858005 2.174949 3.449486 4.058529 4.884622 3.766497 4.303092 2.159115 2.348581 2.832192 1.094820 0.000000 3.012313 2.166566 2.666586 2.849126 4.100203 2.560780 3.717895 2.174012 3.012855 2.360972 1.096450 1.765186 0.000000 3.445600 1.094181 2.166616 4.002515 4.249808 2.456572 2.556659 3.445553 4.002338 4.249897 2.166674 2.456587 2.556957 0.000000 2.999720 1.530772 2.488805 3.893849 3.552940 3.449142 2.666116 2.799676 2.981705 3.854072 2.488808 2.822886 3.444584 2.166793 0.000000 3.909425 2.166738 3.444680 4.691068 4.542538 4.303069 3.717592 3.011287 2.847470 4.098895 2.665966 2.560003 3.717425 2.557249 1.096531 0.000000 3.559122 2.175043 2.823116 4.555933 3.884189 3.766276 2.560429 3.857427 4.057082 4.884285 3.449117 3.765834 4.302997 2.456655 1.094751 1.764958 0.000000 2.471518 2.491245 2.799215 3.391658 2.764834 3.856888 3.011136 2.472789 2.590125 3.391189 3.000214 3.559645 3.909643 3.445541 1.532528 2.174501 2.159021 0.000000 3.390485 3.344538 3.854072 4.184334 3.646080 4.884311 4.098737 2.768452 2.441251 3.649696 3.555385 3.886898 4.544754 4.250630 2.206840 2.361908 2.831555 1.092556 0.000000 2.586702 3.119883 2.979293 3.611613 2.434850 4.054596 2.845400 3.391991 3.614785 4.183678 3.893063 4.555626 4.689582 4.001002 2.203311 3.013542 2.348372 1.093975 1.773576 0.000000 1.508238 2.528621 2.463802 2.097077 2.107264 3.297881 3.097879 1.508132 2.096823 2.107268 2.463593 3.297898 3.097162 3.622802 2.463666 3.097210 3.298184 1.508247 2.107915 2.096495 0.000000 2.077591 3.550706 3.347820 2.422424 2.312615 4.122114 3.900058 2.076739 2.421274 2.311695 3.347151 4.121522 3.898842 4.644887 3.347278 3.898650 4.122112 2.077104 2.312017 2.422251 1.022085 0.000000 C7H14N(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 98.0816 AuxInfo=1/0/N:3,11,15,1,8,18,2,21/E:(1,2,3)(4,5,6)/CRV:8.4/rA:22nCCCHHHHCHHCHHHCHHCHHN4H/rB:;s1s2;s1;s1;s3;s3;;s8;s8;s2s8;s11;s11;s2;s2;s15;s15;s15;s18;s18;s1s8s18;s21;/rC:.7389,-.8726,-1.1286;-1.3046,-.0021,-.0003;-.7753,-1.0546,-.9776;1.0176,-.3617,-2.0549;1.2958,-1.8109,-1.0709;-1.2536,-.9505,-1.9568;-1.006,-2.0604,-.607;.7347,1.4161,-.1917;1.013,1.9627,.7141;1.2893,1.8381,-1.033;-.7796,1.3721,-.4232;-1.2595,2.1667,.1573;-1.0116,1.5537,-1.4794;-2.3988,-.004,-.0004;-.7767,-.3212,1.4007;-1.0099,.5022,2.0863;-1.2538,-1.2222,1.7996;.738,-.5404,1.3205;1.2928,-.0228,2.1066;1.0181,-1.5977,1.3387;1.224,.0025,0;2.2461,.0049,.0005; 2.4957509 2.3972320 2.3962011 -14.54764 -10.33039 -10.33038 -10.33030 -10.28650 -10.28002 -10.28001 -10.27998 -1.05098 -0.85990 -0.80986 -0.80976 -0.68785 -0.67601 -0.67592 -0.61225 -0.54736 -0.54679 -0.54675 -0.47029 -0.45886 -0.45874 -0.45318 -0.43252 -0.43250 -0.42568 -0.42564 -0.37014 -0.35112 -0.34558 -0.34549 -0.03310 -0.01665 -0.01107 -0.01107 0.00405 0.00647 0.00647 0.01974 0.01975 0.03794 0.05326 0.05640 0.05642 0.06109 0.06452 0.06453 0.09306 0.09984 0.10170 0.10172 0.10518 0.10796 0.10801 0.12230 0.12612 0.12619 0.13481 0.14127 0.14130 0.15805 0.15812 0.18077 0.18080 0.18269 0.19839 0.21253 0.21261 0.21883 0.23888 0.23893 0.25460 0.25505 0.25510 0.27225 0.28916 0.31472 0.32077 0.32081 0.33861 0.33866 0.33970 0.36566 0.36567 0.42300 0.45825 0.56723 0.56727 0.61294 0.61299 0.61546 0.62839 0.64195 0.64209 0.69034 0.70248 0.70254 0.73499 0.75049 0.75064 0.77292 0.77296 0.82126 0.83854 0.86659 0.86667 0.88102 0.89726 0.89732 0.90479 0.94491 0.94499 0.99219 1.00823 1.01816 1.01826 1.03063 1.04301 1.04308 1.05198 1.08534 1.08546 1.16029 1.16039 1.16664 1.28006 1.32087 1.36729 1.36770 1.45344 1.48629 1.49629 1.49663 1.52832 1.52863 1.54388 1.66678 1.72110 1.72125 1.74352 1.74364 1.79032 1.79041 1.82157 1.83725 1.83742 1.84496 1.89535 1.89550 1.90053 1.92737 1.92750 1.95369 2.01953 2.01986 2.02631 2.04908 2.11312 2.11321 2.22600 2.23001 2.23012 2.25294 2.25314 2.25565 2.35425 2.35849 2.35858 2.38215 2.38228 2.38580 2.39547 2.42203 2.44822 2.44845 2.46708 2.48329 2.48342 2.52524 2.52539 2.57696 2.61570 2.67072 2.67097 2.71282 2.71294 2.71440 2.75339 2.75349 2.76862 2.76873 2.78290 2.80294 2.84921 2.84946 2.92829 2.92844 3.00107 3.00263 3.00270 3.24469 3.26945 3.26960 3.30213 3.34598 3.34609 3.35837 3.41587 3.41610 3.44858 3.47878 3.49057 3.49580 3.49586 4.33726 4.43043 4.43081 4.55164 4.60017 4.77862 4.77871 5.03267 1-A. 3.9686 0.0113 -0.0024 3.9686 -37.2176 -41.7002 -41.6972 0.0146 -0.0009 0.0011 2.9874 -1.4952 -1.4922 0.0146 -0.0009 0.0011 20.9027 0.6070 -0.3868 5.2224 0.0332 -0.0031 5.2220 -0.5473 0.3792 -0.0014 -299.2099 -318.9038 -318.5978 0.0944 0.0046 -1.1570 -0.0134 3.2055 0.0104 -106.5469 -106.5013 -106.2714 0.0126 -3.2123 1.2039 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 98.0816 AuxInfo=1/0/N:3,11,15,1,8,18,2,21/E:(1,2,3)(4,5,6)/CRV:8.4/rA:22nCCCHHHHCHHCHHHCHHCHHN4H/rB:;s1s2;s1;s1;s3;s3;;s8;s8;s2s8;s11;s11;s2;s2;s15;s15;s15;s18;s18;s1s8s18;s21;/rC:-.7386,.872,-1.1288;1.3046,.0024,-.0001;.7755,1.0543,-.9779;-1.0163,.3594,-2.0545;-1.2958,1.8101,-1.0731;1.2536,.9493,-1.9572;1.0067,2.0604,-.6083;-.7351,-1.415,-.1917;-1.0124,-1.9614,.7145;-1.2899,-1.8367,-1.0333;.7793,-1.3716,-.4233;1.2589,-2.1665,.1567;1.0113,-1.5529,-1.4795;2.3988,.0041,-.0002;.7768,.3218,1.4009;1.0103,-.5015,2.0863;1.2535,1.223,1.7998;-.738,.5396,1.3213;-1.2921,.0193,2.1063;-1.0195,1.5964,1.3425;-1.2242,-.0016,.0003;-2.2465,-.0027,-.0003; 0.000000 2.490978 0.000000 1.532476 1.530590 0.000000 1.093946 3.120020 2.202805 0.000000 1.092507 3.343839 2.206932 1.773625 0.000000 2.158911 2.174776 1.094796 2.347261 2.832299 0.000000 2.174637 2.166576 1.096484 3.012828 2.362188 1.765004 0.000000 2.471579 2.491215 2.999612 2.587954 3.390061 3.558339 3.909681 0.000000 3.391322 3.120204 3.893009 3.612923 4.183302 4.554641 4.690540 1.093886 0.000000 2.765921 3.343906 3.553486 2.437316 3.647020 3.883929 4.543399 1.092724 1.774077 0.000000 2.799161 1.530687 2.488504 2.980074 3.853710 2.822114 3.444484 1.532561 2.202818 2.206811 0.000000 3.856857 2.175057 3.448907 4.055386 4.883895 3.765253 4.302987 2.159217 2.347748 2.832268 1.094743 0.000000 3.010838 2.166522 2.665479 2.845750 4.098459 2.558881 3.716865 2.174226 3.012578 2.361187 1.096485 1.765006 0.000000 3.445335 1.094183 2.166584 4.001146 4.250038 2.456636 2.556614 3.445546 4.001267 4.250045 2.166689 2.456729 2.556968 0.000000 2.999785 1.530794 2.489082 3.893095 3.554076 3.449368 2.666912 2.799749 2.980839 3.854348 2.489035 2.823466 3.444749 2.166737 0.000000 3.909224 2.166461 3.444604 4.689772 4.543474 4.302810 3.718081 3.011630 2.846807 4.099475 2.666197 2.560717 3.717606 2.556761 1.096388 0.000000 3.559261 2.175367 2.823622 4.555554 3.885471 3.767011 2.561439 3.857416 4.056202 4.884425 3.449544 3.766809 4.303335 2.457153 1.094804 1.765024 0.000000 2.472592 2.491412 2.800430 3.392025 2.767400 3.857885 3.013327 2.471763 2.588156 3.390525 2.999755 3.559082 3.909387 3.445701 1.532504 2.173850 2.159192 0.000000 3.391073 3.343634 3.854684 4.183732 3.649016 4.884395 4.101084 2.765548 2.436960 3.647191 3.553023 3.884099 4.542615 4.249697 2.206657 2.360592 2.832404 1.092605 0.000000 2.590623 3.121705 2.983376 3.615241 2.440755 4.058824 2.850631 3.391688 3.612883 4.183821 3.893959 4.555994 4.691093 4.002883 2.203375 3.012380 2.348347 1.093897 1.773386 0.000000 1.508017 2.528867 2.463954 2.096618 2.107057 3.297857 3.098259 1.507910 2.096587 2.107197 2.463791 3.298075 3.097405 3.623050 2.463820 3.097438 3.298014 1.508076 2.107149 2.096963 0.000000 2.076692 3.551108 3.347496 2.421646 2.311099 4.121470 3.899884 2.077367 2.422861 2.312055 3.347802 4.122425 3.899245 4.645290 3.347966 3.899847 4.122173 2.077512 2.312767 2.421985 1.022241 0.000000 C7H14N(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 98.0816 AuxInfo=1/0/N:3,11,15,1,8,18,2,21/E:(1,2,3)(4,5,6)/CRV:8.4/rA:22nCCCHHHHCHHCHHHCHHCHHN4H/rB:;s1s2;s1;s1;s3;s3;;s8;s8;s2s8;s11;s11;s2;s2;s15;s15;s15;s18;s18;s1s8s18;s21;/rC:.7328,-1.084,.9317;-1.3047,.0031,-.0022;-.7815,-.9202,1.1008;1.0098,-2.0356,.4686;1.2871,-.981,1.8675;-1.2617,-1.9025,1.045;-1.0149,-.4984,2.0856;.7391,-.2666,-1.4008;1.0205,.6094,-1.9925;1.2932,-1.1303,-1.7765;-.7759,-.4921,-1.3506;-1.2515,.0472,-2.1761;-1.01,-1.5557,-1.4777;-2.3988,.0057,-.0042;-.7743,1.4175,.246;-1.0033,2.0598,-.6125;-1.2528,1.8637,1.1238;.7396,1.3457,.4727;1.2973,2.1013,-.0856;1.0177,1.421,1.528;1.2242,-.0027,.0023;2.2464,-.0058,.0047; 2.4962224 2.3972490 2.3963473 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= 222 222 222 222 222 MxSgAt= 22 MxSgA2= 22. 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. One-electron integral symmetry used in STVInt NBasis= 222 RedAO= T EigKep= 2.46D-05 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 222 222 222 222 222 MxSgAt= 22 MxSgA2= 22. 1 1.56135104e+00 4.43867657e-03 -9.36942678e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 6 6 6 1 1 1 1 6 1 1 6 1 1 1 6 1 1 6 1 1 7 1 -0.000028221 0.000034254 0.000060670 -0.000032045 -0.000053693 0.000013182 -0.000034729 -0.000013395 -0.000015344 -0.000017678 -0.000013694 -0.000019090 0.000029092 -0.000108386 -0.000036889 -0.000012845 0.000002436 -0.000029739 0.000026377 -0.000016604 -0.000020164 -0.000059753 0.000150536 0.000082484 0.000126487 0.000039701 0.000071052 -0.000044285 0.000025065 -0.000126812 0.000018193 0.000000344 0.000051154 -0.000007283 0.000024923 -0.000032821 0.000057880 -0.000017098 -0.000040253 0.000000190 -0.000007775 0.000010738 0.000075340 0.000008027 0.000057167 -0.000091429 0.000028298 -0.000051614 0.000008392 0.000006578 0.000015447 0.000035215 -0.000010134 -0.000114362 -0.000009832 -0.000068628 0.000016528 0.000007918 -0.000058743 0.000055819 0.000033313 0.000023767 0.000162194 -0.000080296 0.000024221 -0.000109348 0.000162194 0.000056052 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l716.exe) Closed 1 1 1 -329.541428210372 -329.541429436179 -0.000001225807 -329.541429460386 -0.000000024207 -329.541429482905 -0.000000022519 -329.541429484096 -0.000000001191 -329.541429484141 -0.000000000045 -329.541429484153 -0.000000000012 -329.541429484 7 3.258453281030e+02 -1.615126687357e+03 5.269536658425e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572759778 LenY= 1572710053 Requested convergence on RMS density matrix=1.00D-08 within 32 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 /NFS_R1/Userdata/grufor/SOFTWARE/g16/l716.exe) PT930.600S 2025-01-22T17:17:45.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 C C C H H H H C H H C H H H C H H C H H N H -0.164156 0.062269 -0.361364 0.208525 0.217454 0.190290 0.181254 -0.165435 0.208506 0.217670 -0.359619 0.190176 0.181271 0.179780 -0.360973 0.181287 0.190237 -0.162983 0.217682 0.208154 -0.501308 0.441283 1.00000 -14.54765 -10.33035 -10.33032 -10.33030 -10.28649 -10.28002 -10.28000 -10.27998 -1.05104 -0.85992 -0.80986 -0.80977 -0.68784 -0.67602 -0.67595 -0.61227 -0.54732 -0.54682 -0.54677 -0.47033 -0.45883 -0.45876 -0.45320 -0.43249 -0.43245 -0.42570 -0.42567 -0.37009 -0.35112 -0.34555 -0.34552 -0.03310 -0.01665 -0.01107 -0.01106 0.00408 0.00647 0.00648 0.01974 0.01975 0.03791 0.05328 0.05641 0.05642 0.06108 0.06452 0.06454 0.09308 0.09986 0.10173 0.10174 0.10521 0.10798 0.10799 0.12233 0.12612 0.12619 0.13481 0.14131 0.14135 0.15812 0.15813 0.18077 0.18080 0.18272 0.19839 0.21257 0.21260 0.21885 0.23890 0.23897 0.25458 0.25506 0.25516 0.27225 0.28917 0.31472 0.32083 0.32086 0.33863 0.33869 0.33972 0.36565 0.36571 0.42299 0.45839 0.56724 0.56728 0.61296 0.61299 0.61550 0.62839 0.64203 0.64208 0.69041 0.70250 0.70255 0.73493 0.75046 0.75060 0.77295 0.77298 0.82130 0.83851 0.86658 0.86664 0.88103 0.89732 0.89734 0.90480 0.94489 0.94500 0.99219 1.00825 1.01817 1.01825 1.03060 1.04295 1.04308 1.05195 1.08535 1.08545 1.16025 1.16037 1.16671 1.28029 1.32084 1.36735 1.36780 1.45346 1.48618 1.49649 1.49656 1.52826 1.52875 1.54414 1.66676 1.72126 1.72140 1.74354 1.74369 1.79037 1.79058 1.82169 1.83732 1.83746 1.84489 1.89540 1.89557 1.90062 1.92753 1.92771 1.95367 2.01964 2.01984 2.02630 2.04917 2.11313 2.11321 2.22601 2.23004 2.23030 2.25312 2.25318 2.25575 2.35427 2.35843 2.35866 2.38207 2.38219 2.38584 2.39540 2.42208 2.44827 2.44846 2.46705 2.48327 2.48344 2.52535 2.52546 2.57684 2.61575 2.67087 2.67104 2.71285 2.71294 2.71450 2.75332 2.75352 2.76876 2.76882 2.78295 2.80287 2.84927 2.84949 2.92843 2.92856 3.00099 3.00274 3.00281 3.24465 3.26949 3.26955 3.30209 3.34602 3.34614 3.35834 3.41593 3.41612 3.44850 3.47882 3.49044 3.49580 3.49587 4.33719 4.43053 4.43076 4.55164 4.60044 4.77876 4.77884 5.03267 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 C C C H H H H C H H C H H H C H H C H H N H -0.164180 0.062163 -0.361260 0.208325 0.217491 0.190221 0.181324 -0.164837 0.208343 0.217586 -0.360438 0.190225 0.181227 0.179772 -0.360552 0.181279 0.190245 -0.163634 0.217494 0.208412 -0.500498 0.441294 1.00000 1.56222734e+00 -4.25282494e-03 2.42786122e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.9708 -0.0108 0.0062 3.9708 -37.2141 -41.6964 -41.7088 -0.0130 0.0093 0.0012 2.9923 -1.4899 -1.5024 -0.0130 0.0093 0.0012 20.9220 -0.3213 -0.5844 5.2188 -0.0370 0.0274 5.2129 0.2847 0.6200 0.0015 -299.1968 -318.8579 -318.6452 -0.0914 0.0738 2.9620 0.0321 1.6996 -0.0218 -106.5306 -106.5291 -106.2310 0.0093 -1.6754 -2.9866 (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)|(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)|(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)|(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)|(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)|(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)|(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)|(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)|(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) 0 1-A -329.5414295 7.623E-9 4.925E-5 2.2247697,-1.1168964,-1.1078734,0.004416,0.0014999,0.0013669 C01 [X(C7H14N1)] -1.5622324 -0.0028614 -0.0003819 0.000017912 0.000060802 -0.000056667 0.000004607 -0.000012819 0.000053143 0.000006246 0.000058996 -0.000010868 -0.000089562 0.000080831 0.000010395 -0.000037319 0.000066528 -0.000041593 0.000008455 -0.000011606 -0.000029642 -0.000020417 -0.000017301 0.000004287 -0.000113145 -0.000103975 -0.000031869 0.000011929 -0.000002012 -0.000011240 0.000091509 -0.000056643 0.000185180 -0.000003484 0.000029525 -0.000007615 -0.000020904 -0.000006970 0.000016205 0.000042068 0.000014579 -0.000010771 0.000002848 -0.000003053 0.000005750 -0.000007640 -0.000050569 -0.000027602 0.000017227 -0.000051715 0.000009589 0.000013059 -0.000007897 -0.000032025 -0.000005963 -0.000053867 -0.000058558 -0.000028364 -0.000051649 0.000033141 0.000042424 -0.000003717 0.000016631 -0.000000126 0.000144838 -0.000024230 0.000068638 -0.000022306 0.000008359 98.0816 AuxInfo=1/0/N:3,11,15,1,8,18,2,21/E:(1,2,3)(4,5,6)/CRV:8.4/rA:22nCCCHHHHCHHCHHHCHHCHHN4H/rB:;s1s2;s1;s1;s3;s3;;s8;s8;s2s8;s11;s11;s2;s2;s15;s15;s15;s18;s18;s1s8s18;s21;/rC:-.7386,.872,-1.1288;1.3046,.0024,-.0001;.7755,1.0543,-.9779;-1.0163,.3594,-2.0545;-1.2958,1.8101,-1.0731;1.2536,.9493,-1.9572;1.0067,2.0604,-.6083;-.7351,-1.415,-.1917;-1.0124,-1.9614,.7145;-1.2899,-1.8367,-1.0333;.7793,-1.3716,-.4233;1.2589,-2.1665,.1567;1.0113,-1.5529,-1.4795;2.3988,.0041,-.0002;.7768,.3218,1.4009;1.0103,-.5015,2.0863;1.2535,1.223,1.7998;-.738,.5396,1.3213;-1.2921,.0193,2.1063;-1.0195,1.5964,1.3425;-1.2242,-.0016,.0003;-2.2465,-.0027,-.0003; Gaussian 16 GINC-BERON207 GRUFOR coments ES64L-G16RevC.02 60 C1[X(C7H14N)] RM06 6-31+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM06/6-31+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 98.0816 AuxInfo=1/0/N:3,11,15,1,8,18,2,21/E:(1,2,3)(4,5,6)/CRV:8.4/rA:22nCCCHHHHCHHCHHHCHHCHHN4H/rB:;s1s2;s1;s1;s3;s3;;s8;s8;s2s8;s11;s11;s2;s2;s15;s15;s15;s18;s18;s1s8s18;s21;/rC:-.7386,.872,-1.1288;1.3046,.0024,-.0001;.7755,1.0543,-.9779;-1.0163,.3594,-2.0545;-1.2958,1.8101,-1.0731;1.2536,.9493,-1.9572;1.0067,2.0604,-.6083;-.7351,-1.415,-.1917;-1.0124,-1.9614,.7145;-1.2899,-1.8367,-1.0333;.7793,-1.3716,-.4233;1.2589,-2.1665,.1567;1.0113,-1.5529,-1.4795;2.3988,.0041,-.0002;.7768,.3218,1.4009;1.0103,-.5015,2.0863;1.2535,1.223,1.7998;-.738,.5396,1.3213;-1.2921,.0193,2.1063;-1.0195,1.5964,1.3425;-1.2242,-.0016,.0003;-2.2465,-.0027,-.0003; coments 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 20 21 22 12 12 12 1 1 1 1 12 1 1 12 1 1 1 12 1 1 12 1 1 14 1 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 14.0030740 1.0078250 0 0 0 1 1 1 1 0 1 1 0 1 1 1 0 1 1 0 1 1 2 1 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 4.5500000 1.0000000 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l101.exe) Structure from the checkpoint file: "Quinuclidine_cat.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 1 1 2 2 2 2 3 3 8 8 8 8 11 11 15 15 15 18 18 18 21 3 4 5 21 3 11 14 15 6 7 9 10 11 21 12 13 16 17 18 19 20 21 22 1.5325 1.0939 1.0925 1.508 1.5306 1.5307 1.0942 1.5308 1.0948 1.0965 1.0939 1.0927 1.5326 1.5079 1.0947 1.0965 1.0964 1.0948 1.5325 1.0926 1.0939 1.5081 1.0222 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 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 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 3 3 3 4 4 5 3 3 3 11 11 14 1 1 1 2 2 6 9 9 9 10 10 11 2 2 2 8 8 12 2 2 2 16 16 17 15 15 15 19 19 20 1 1 1 8 8 18 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 8 8 8 8 8 8 11 11 11 11 11 11 15 15 15 15 15 15 18 18 18 18 18 18 21 21 21 21 21 21 4 5 21 5 21 21 11 14 15 14 15 15 2 6 7 6 7 7 10 11 21 11 21 21 8 12 13 12 13 13 16 17 18 17 18 18 19 20 21 20 21 21 8 18 22 18 22 22 112.9456 113.3749 108.2634 108.4244 106.2809 107.1569 108.76 110.1557 108.7915 110.1573 108.7835 110.1536 108.8255 109.3868 110.5247 110.7684 110.0194 107.3108 108.4535 112.9442 106.289 113.3449 107.1627 108.254 108.8312 110.7872 110.0084 109.4079 110.4861 107.3146 110.0018 110.8006 108.8413 107.3188 110.4662 109.4064 113.344 112.9933 108.2503 108.3994 107.1546 106.306 110.0713 110.1295 108.7995 110.0804 108.8623 108.8621 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|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 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 4 4 4 5 5 5 21 21 21 3 3 3 4 4 4 5 5 5 11 11 11 14 14 14 15 15 15 3 3 3 14 14 14 15 15 15 3 3 3 11 11 11 14 14 14 9 9 9 10 10 10 21 21 21 9 9 9 10 10 10 11 11 11 2 2 2 16 16 16 17 17 17 15 15 15 19 19 19 20 20 20 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 3 3 3 3 3 3 3 3 3 21 21 21 21 21 21 21 21 21 3 3 3 3 3 3 3 3 3 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 11 11 11 11 11 11 11 11 11 21 21 21 21 21 21 21 21 21 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 2 6 7 2 6 7 2 6 7 8 18 22 8 18 22 8 18 22 1 6 7 1 6 7 1 6 7 8 12 13 8 12 13 8 12 13 16 17 18 16 17 18 16 17 18 2 12 13 2 12 13 2 12 13 1 18 22 1 18 22 1 18 22 19 20 21 19 20 21 19 20 21 1 8 22 1 8 22 1 8 22 -101.9509 19.1884 137.1295 134.2091 -104.6516 13.2895 15.4553 136.5946 -105.4643 -70.0719 51.4781 170.7203 51.5338 173.0838 -67.674 167.3036 -71.1464 48.0957 49.932 -70.3572 171.1614 170.7521 50.4628 -68.0185 -68.4126 171.2981 52.8167 -68.4382 171.2312 52.7404 170.7427 50.4121 -68.0787 49.9115 -70.4191 171.0901 171.1001 -70.3997 49.9437 52.7702 171.2704 -68.3862 -68.0633 50.4369 170.7803 -101.9523 19.2264 137.162 134.1934 -104.6279 13.3077 15.457 136.6357 -105.4287 173.1019 51.5227 -67.7286 -71.0882 167.3326 48.0814 51.4984 -70.0809 170.6679 134.1302 -102.0499 15.407 13.2584 137.0784 -105.4647 -104.6694 19.1505 136.6075 -70.0053 51.5393 170.7907 167.4162 -71.0392 48.2122 51.6641 173.2087 -67.54 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|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. 0.00130 0.00426 0.00448 0.01825 0.01835 0.02088 0.02471 0.02483 0.03741 0.03746 0.03786 0.03846 0.03944 0.03960 0.03966 0.04069 0.04073 0.04760 0.04764 0.05695 0.06440 0.06448 0.06616 0.06647 0.06739 0.07125 0.07751 0.07802 0.07821 0.08594 0.09520 0.09597 0.09625 0.10248 0.10337 0.20507 0.20545 0.22404 0.22442 0.24576 0.24588 0.25551 0.26403 0.26465 0.28869 0.30978 0.33491 0.33547 0.33555 0.33934 0.34037 0.34048 0.34141 0.34240 0.34260 0.34326 0.34595 0.34624 0.34667 0.43433 Angle between quadratic step and forces= 66.79 degrees. 1 2 3 0.00111040 0.00000115 0.00000000 0.00000108 0.00000019 0.00000019 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 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 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 2.89596 2.06726 2.06454 2.84974 2.89240 2.89258 2.06771 2.89278 2.06887 2.07205 2.06714 2.06495 2.89612 2.84954 2.06876 2.07206 2.07187 2.06888 2.89601 2.06472 2.06717 2.84985 1.93176 1.97127 1.97876 1.88955 1.89236 1.85495 1.87024 1.89822 1.92258 1.89877 1.92261 1.89863 1.92254 1.89936 1.90916 1.92902 1.93327 1.92020 1.87293 1.89287 1.97125 1.85509 1.97824 1.87034 1.88939 1.89946 1.93360 1.92001 1.90953 1.92835 1.87299 1.91989 1.93384 1.89964 1.87307 1.92800 1.90950 1.97823 1.97211 1.88932 1.89193 1.87020 1.85539 1.92111 1.92212 1.89891 1.92126 1.90001 1.90000 -1.77938 0.33490 2.39336 2.34239 -1.82651 0.23194 0.26975 2.38403 -1.84070 -1.22299 0.89846 2.97963 0.89943 3.02088 -1.18113 2.92000 -1.24174 0.83943 0.87148 -1.22796 2.98733 2.98019 0.88074 -1.18715 -1.19403 2.98972 0.92183 -1.19447 2.98855 0.92049 2.98002 0.87986 -1.18820 0.87112 -1.22905 2.98609 2.98626 -1.22871 0.87168 0.92101 2.98923 -1.19356 -1.18793 0.88029 2.98068 -1.77940 0.33556 2.39393 2.34212 -1.82610 0.23226 0.26978 2.38474 -1.84008 3.02120 0.89924 -1.18209 -1.24072 2.92051 0.83918 0.89882 -1.22314 2.97872 2.34101 -1.78111 0.26890 0.23140 2.39247 -1.84071 -1.82683 0.33424 2.38425 -1.22182 0.89953 2.98086 2.92196 -1.23987 0.84146 0.90171 3.02306 -1.17879 0.00006 -0.00002 0.00007 0.00014 0.00011 -0.00004 0.00000 -0.00009 0.00003 -0.00002 -0.00001 -0.00017 0.00002 0.00014 0.00001 0.00001 0.00005 -0.00001 -0.00004 0.00006 -0.00001 -0.00007 -0.00007 0.00005 0.00002 -0.00008 -0.00006 0.00001 0.00006 0.00006 -0.00001 0.00003 -0.00000 -0.00008 0.00000 0.00003 -0.00000 -0.00002 -0.00001 -0.00001 0.00001 -0.00003 0.00001 0.00002 -0.00001 0.00007 -0.00005 0.00003 -0.00003 -0.00000 -0.00001 0.00001 0.00001 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00016 -0.00004 0.00022 0.00018 0.00031 -0.00018 0.00001 -0.00016 0.00009 -0.00007 -0.00002 -0.00050 -0.00007 0.00054 0.00005 0.00003 0.00012 -0.00003 0.00004 0.00017 -0.00003 -0.00018 -0.00016 0.00095 -0.00006 -0.00027 -0.00079 0.00015 -0.00001 -0.00004 -0.00014 0.00052 0.00012 -0.00035 -0.00011 0.00028 0.00017 -0.00029 -0.00030 -0.00004 0.00018 -0.00055 -0.00047 -0.00047 0.00032 0.00129 -0.00007 -0.00027 -0.00000 -0.00002 -0.00044 0.00062 0.00011 -0.00016 -0.00021 0.00004 0.00016 0.00018 -0.00001 0.00009 -0.00039 -0.00007 0.00017 -0.00015 0.00038 0.00140 0.00016 0.00003 -0.00137 -0.00028 0.00006 -0.00189 -0.00198 -0.00184 -0.00155 -0.00164 -0.00149 -0.00132 -0.00141 -0.00126 0.00169 0.00100 0.00118 0.00276 0.00206 0.00225 0.00192 0.00123 0.00141 0.00096 0.00075 0.00075 0.00100 0.00079 0.00078 0.00111 0.00090 0.00089 -0.00104 -0.00032 -0.00045 -0.00092 -0.00021 -0.00033 -0.00064 0.00008 -0.00005 -0.00016 -0.00020 -0.00031 -0.00021 -0.00024 -0.00036 -0.00007 -0.00010 -0.00022 0.00247 0.00204 0.00228 0.00333 0.00290 0.00314 0.00157 0.00113 0.00137 -0.00235 -0.00257 -0.00166 -0.00260 -0.00282 -0.00190 -0.00149 -0.00171 -0.00079 -0.00030 -0.00031 -0.00012 -0.00024 -0.00026 -0.00006 -0.00053 -0.00055 -0.00035 -0.00030 0.00065 -0.00047 -0.00027 0.00068 -0.00044 -0.00058 0.00037 -0.00075 0.00016 -0.00004 0.00022 0.00018 0.00031 -0.00018 0.00001 -0.00016 0.00009 -0.00007 -0.00002 -0.00050 -0.00007 0.00054 0.00005 0.00003 0.00012 -0.00003 0.00004 0.00017 -0.00003 -0.00018 -0.00016 0.00095 -0.00006 -0.00027 -0.00079 0.00015 -0.00001 -0.00004 -0.00014 0.00052 0.00012 -0.00035 -0.00011 0.00028 0.00017 -0.00029 -0.00030 -0.00004 0.00018 -0.00055 -0.00047 -0.00047 0.00032 0.00129 -0.00007 -0.00027 -0.00000 -0.00002 -0.00044 0.00062 0.00011 -0.00016 -0.00021 0.00004 0.00016 0.00018 -0.00001 0.00009 -0.00039 -0.00007 0.00017 -0.00015 0.00038 0.00140 0.00016 0.00003 -0.00137 -0.00028 0.00006 -0.00189 -0.00198 -0.00183 -0.00155 -0.00164 -0.00149 -0.00132 -0.00141 -0.00126 0.00169 0.00100 0.00118 0.00276 0.00206 0.00225 0.00192 0.00123 0.00141 0.00096 0.00075 0.00075 0.00100 0.00079 0.00078 0.00111 0.00090 0.00090 -0.00104 -0.00032 -0.00045 -0.00092 -0.00021 -0.00033 -0.00064 0.00008 -0.00005 -0.00016 -0.00020 -0.00031 -0.00021 -0.00024 -0.00036 -0.00007 -0.00010 -0.00022 0.00247 0.00204 0.00228 0.00333 0.00290 0.00314 0.00157 0.00113 0.00137 -0.00236 -0.00257 -0.00166 -0.00260 -0.00282 -0.00190 -0.00149 -0.00171 -0.00080 -0.00030 -0.00031 -0.00012 -0.00024 -0.00026 -0.00006 -0.00053 -0.00055 -0.00035 -0.00030 0.00065 -0.00047 -0.00027 0.00068 -0.00044 -0.00058 0.00037 -0.00075 2.89612 2.06722 2.06476 2.84992 2.89271 2.89240 2.06772 2.89263 2.06895 2.07198 2.06713 2.06445 2.89605 2.85007 2.06881 2.07209 2.07199 2.06885 2.89605 2.06489 2.06714 2.84967 1.93160 1.97223 1.97871 1.88928 1.89157 1.85510 1.87023 1.89818 1.92244 1.89929 1.92273 1.89828 1.92243 1.89964 1.90933 1.92873 1.93297 1.92016 1.87310 1.89232 1.97078 1.85462 1.97856 1.87163 1.88932 1.89920 1.93360 1.91999 1.90909 1.92897 1.87311 1.91974 1.93363 1.89968 1.87322 1.92818 1.90949 1.97831 1.97172 1.88925 1.89209 1.87005 1.85577 1.92250 1.92228 1.89894 1.91989 1.89973 1.90006 -1.78127 0.33292 2.39153 2.34084 -1.82815 0.23045 0.26843 2.38262 -1.84196 -1.22129 0.89946 2.98081 0.90220 3.02295 -1.17889 2.92192 -1.24051 0.84084 0.87244 -1.22721 2.98808 2.98118 0.88153 -1.18636 -1.19292 2.99062 0.92272 -1.19551 2.98822 0.92004 2.97910 0.87965 -1.18853 0.87048 -1.22897 2.98604 2.98610 -1.22890 0.87137 0.92080 2.98899 -1.19393 -1.18800 0.88019 2.98046 -1.77693 0.33760 2.39621 2.34545 -1.82320 0.23540 0.27134 2.38587 -1.83871 3.01884 0.89667 -1.18374 -1.24333 2.91768 0.83727 0.89732 -1.22485 2.97792 2.34071 -1.78142 0.26879 0.23116 2.39221 -1.84077 -1.82736 0.33369 2.38390 -1.22212 0.90018 2.98039 2.92169 -1.23919 0.84102 0.90113 3.02344 -1.17954 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000169 0.000040 0.005368 0.001110 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.268009e-06 6-31+G(d,p) (6D, 7F) 0.10000e-02 0.10000e-05 F 222 A 222 A 222 354 222 31 31 432.7862639279 22 22 22 1.00e+00 60 F IExCor= 4235 DFT=T Ex+Corr=M06 ExCW=0 ScaHFX= 0.270000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 C-PCM UFF Total charges None Matrix inversion Acetonitrile 35.688000 1.806874 0.000000 2.490978 0.000000 1.532476 1.530590 0.000000 1.093946 3.120020 2.202805 0.000000 1.092507 3.343839 2.206932 1.773625 0.000000 2.158911 2.174776 1.094796 2.347261 2.832299 0.000000 2.174637 2.166576 1.096484 3.012828 2.362188 1.765004 0.000000 2.471579 2.491215 2.999612 2.587954 3.390061 3.558339 3.909681 0.000000 3.391322 3.120204 3.893009 3.612923 4.183302 4.554641 4.690540 1.093886 0.000000 2.765921 3.343906 3.553486 2.437316 3.647020 3.883929 4.543399 1.092724 1.774077 0.000000 2.799161 1.530687 2.488504 2.980074 3.853710 2.822114 3.444484 1.532561 2.202818 2.206811 0.000000 3.856857 2.175057 3.448907 4.055386 4.883895 3.765253 4.302987 2.159217 2.347748 2.832268 1.094743 0.000000 3.010838 2.166522 2.665479 2.845750 4.098459 2.558881 3.716865 2.174226 3.012578 2.361187 1.096485 1.765006 0.000000 3.445335 1.094183 2.166584 4.001146 4.250038 2.456636 2.556614 3.445546 4.001267 4.250045 2.166689 2.456729 2.556968 0.000000 2.999785 1.530794 2.489082 3.893095 3.554076 3.449368 2.666912 2.799749 2.980839 3.854348 2.489035 2.823466 3.444749 2.166737 0.000000 3.909224 2.166461 3.444604 4.689772 4.543474 4.302810 3.718081 3.011630 2.846807 4.099475 2.666197 2.560717 3.717606 2.556761 1.096388 0.000000 3.559261 2.175367 2.823622 4.555554 3.885471 3.767011 2.561439 3.857416 4.056202 4.884425 3.449544 3.766809 4.303335 2.457153 1.094804 1.765024 0.000000 2.472592 2.491412 2.800430 3.392025 2.767400 3.857885 3.013327 2.471763 2.588156 3.390525 2.999755 3.559082 3.909387 3.445701 1.532504 2.173850 2.159192 0.000000 3.391073 3.343634 3.854684 4.183732 3.649016 4.884395 4.101084 2.765548 2.436960 3.647191 3.553023 3.884099 4.542615 4.249697 2.206657 2.360592 2.832404 1.092605 0.000000 2.590623 3.121705 2.983376 3.615241 2.440755 4.058824 2.850631 3.391688 3.612883 4.183821 3.893959 4.555994 4.691093 4.002883 2.203375 3.012380 2.348347 1.093897 1.773386 0.000000 1.508017 2.528867 2.463954 2.096618 2.107057 3.297857 3.098259 1.507910 2.096587 2.107197 2.463791 3.298075 3.097405 3.623050 2.463820 3.097438 3.298014 1.508076 2.107149 2.096963 0.000000 2.076692 3.551108 3.347496 2.421646 2.311099 4.121470 3.899884 2.077367 2.422861 2.312055 3.347802 4.122425 3.899245 4.645290 3.347966 3.899847 4.122173 2.077512 2.312767 2.421985 1.022241 0.000000 C7H14N(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 98.0816 AuxInfo=1/0/N:3,11,15,1,8,18,2,21/E:(1,2,3)(4,5,6)/CRV:8.4/rA:22nCCCHHHHCHHCHHHCHHCHHN4H/rB:;s1s2;s1;s1;s3;s3;;s8;s8;s2s8;s11;s11;s2;s2;s15;s15;s15;s18;s18;s1s8s18;s21;/rC:.7328,-1.084,.9317;-1.3047,.0031,-.0022;-.7815,-.9202,1.1008;1.0098,-2.0356,.4686;1.2871,-.981,1.8675;-1.2617,-1.9025,1.045;-1.0149,-.4984,2.0856;.7391,-.2666,-1.4008;1.0205,.6094,-1.9925;1.2932,-1.1303,-1.7765;-.7759,-.4921,-1.3506;-1.2515,.0472,-2.1761;-1.01,-1.5557,-1.4777;-2.3988,.0057,-.0042;-.7743,1.4175,.246;-1.0033,2.0598,-.6125;-1.2528,1.8637,1.1238;.7396,1.3457,.4727;1.2973,2.1013,-.0856;1.0177,1.421,1.528;1.2242,-.0027,.0023;2.2464,-.0058,.0047; 2.4962224 2.3972490 2.3963473 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. One-electron integral symmetry used in STVInt NBasis= 222 RedAO= T EigKep= 2.46D-05 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 222 222 222 222 222 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -329.541429484155 -329.541429484 1 3.258453306714e+02 -1.615126679735e+03 5.269536556516e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572759778 LenY= 1572710053 Requested convergence on RMS density matrix=1.00D-08 within 32 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= 22. Will process 23 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 35.6880, EpsInf= 1.8069) 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. 6711 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=318978648. 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1572864000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 8.58D-15 1.45D-09 XBig12= 4.38D+01 1.84D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.58D-15 1.45D-09 XBig12= 1.57D+00 1.68D-01. 66 vectors produced by pass 2 Test12= 8.58D-15 1.45D-09 XBig12= 1.06D-02 1.41D-02. 66 vectors produced by pass 3 Test12= 8.58D-15 1.45D-09 XBig12= 3.56D-05 1.10D-03. 66 vectors produced by pass 4 Test12= 8.58D-15 1.45D-09 XBig12= 1.08D-07 4.44D-05. 66 vectors produced by pass 5 Test12= 8.58D-15 1.45D-09 XBig12= 2.81D-10 1.84D-06. 9 vectors produced by pass 6 Test12= 8.58D-15 1.45D-09 XBig12= 4.32D-13 8.52D-08. 2 vectors produced by pass 7 Test12= 8.58D-15 1.45D-09 XBig12= 6.15D-16 2.71D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 407 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 97.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 96.506 0.059 98.694 0.018 -0.057 98.701 99.904 0.007 102.957 -0.003 0.005 102.935 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l716.exe) PT3277.100S 2025-01-22T17:22:22.000 -14.54765 -10.33035 -10.33032 -10.33030 -10.28649 -10.28002 -10.28000 -10.27998 -1.05104 -0.85992 -0.80986 -0.80977 -0.68784 -0.67602 -0.67595 -0.61227 -0.54732 -0.54682 -0.54677 -0.47033 -0.45883 -0.45876 -0.45320 -0.43249 -0.43245 -0.42570 -0.42567 -0.37009 -0.35112 -0.34555 -0.34552 -0.03310 -0.01665 -0.01107 -0.01106 0.00408 0.00647 0.00648 0.01974 0.01975 0.03791 0.05328 0.05641 0.05642 0.06108 0.06452 0.06454 0.09308 0.09986 0.10173 0.10174 0.10521 0.10798 0.10799 0.12233 0.12612 0.12619 0.13481 0.14131 0.14135 0.15812 0.15813 0.18077 0.18080 0.18272 0.19839 0.21257 0.21260 0.21885 0.23890 0.23897 0.25458 0.25506 0.25516 0.27225 0.28917 0.31472 0.32083 0.32086 0.33863 0.33869 0.33972 0.36565 0.36571 0.42299 0.45839 0.56724 0.56728 0.61296 0.61299 0.61550 0.62839 0.64203 0.64208 0.69041 0.70250 0.70255 0.73493 0.75046 0.75060 0.77295 0.77298 0.82130 0.83851 0.86658 0.86664 0.88103 0.89732 0.89734 0.90480 0.94489 0.94500 0.99219 1.00825 1.01817 1.01825 1.03060 1.04295 1.04308 1.05195 1.08535 1.08545 1.16025 1.16037 1.16671 1.28029 1.32084 1.36735 1.36780 1.45346 1.48618 1.49649 1.49656 1.52826 1.52875 1.54414 1.66676 1.72126 1.72140 1.74354 1.74369 1.79037 1.79058 1.82169 1.83732 1.83746 1.84489 1.89540 1.89557 1.90062 1.92753 1.92771 1.95367 2.01964 2.01984 2.02630 2.04917 2.11313 2.11321 2.22601 2.23004 2.23030 2.25312 2.25318 2.25575 2.35427 2.35843 2.35866 2.38207 2.38219 2.38584 2.39540 2.42208 2.44827 2.44846 2.46705 2.48327 2.48344 2.52535 2.52546 2.57684 2.61575 2.67087 2.67104 2.71285 2.71294 2.71450 2.75332 2.75352 2.76876 2.76882 2.78295 2.80287 2.84927 2.84949 2.92843 2.92856 3.00099 3.00274 3.00281 3.24465 3.26949 3.26955 3.30209 3.34602 3.34614 3.35834 3.41593 3.41612 3.44850 3.47882 3.49044 3.49580 3.49587 4.33719 4.43053 4.43076 4.55164 4.60044 4.77876 4.77884 5.03267 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 C C C H H H H C H H C H H H C H H C H H N H -0.164180 0.062162 -0.361261 0.208325 0.217491 0.190221 0.181324 -0.164838 0.208343 0.217587 -0.360438 0.190225 0.181227 0.179772 -0.360552 0.181279 0.190245 -0.163635 0.217494 0.208412 -0.500498 0.441294 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 8 11 15 18 21 C C C C C C C N 0.261636 0.241934 0.010285 0.261092 0.011014 0.010972 0.262272 -0.059205 1.00000 1.56222744e+00 -4.25275058e-03 2.42783807e-03 9.65057184e+01 5.94353069e-02 9.86942739e+01 1.78758732e-02 -5.73959163e-02 9.87008391e+01 -22.4447 -12.6943 -0.0011 -0.0009 -0.0006 24.6684 125.5683 296.0477 302.2866 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 52 53 54 55 56 57 58 59 60 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0.000144855 -0.000024243 0.000068634 -0.000022309 0.000008360 98.0816 AuxInfo=1/0/N:3,11,15,1,8,18,2,21/E:(1,2,3)(4,5,6)/CRV:8.4/rA:22nCCCHHHHCHHCHHHCHHCHHN4H/rB:;s1s2;s1;s1;s3;s3;;s8;s8;s2s8;s11;s11;s2;s2;s15;s15;s15;s18;s18;s1s8s18;s21;/rC:-.7386,.872,-1.1288;1.3046,.0024,-.0001;.7755,1.0543,-.9779;-1.0163,.3594,-2.0545;-1.2958,1.8101,-1.0731;1.2536,.9493,-1.9572;1.0067,2.0604,-.6083;-.7351,-1.415,-.1917;-1.0124,-1.9614,.7145;-1.2899,-1.8367,-1.0333;.7793,-1.3716,-.4233;1.2589,-2.1665,.1567;1.0113,-1.5529,-1.4795;2.3988,.0041,-.0002;.7768,.3218,1.4009;1.0103,-.5015,2.0863;1.2535,1.223,1.7998;-.738,.5396,1.3213;-1.2921,.0193,2.1063;-1.0195,1.5964,1.3425;-1.2242,-.0016,.0003;-2.2465,-.0027,-.0003; Gaussian 16 22-Jan-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 60 C1[X(C7H14N)] RM06 6-311++G(3d,2p) SP #p M06/6-311++G(3d,2p) scrf=(cpcm,solvent=acetonitrile) guess=read geom=allcheck SCF=(XQC) gfprint gfinput 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 98.0816 AuxInfo=1/0/N:3,11,15,1,8,18,2,21/E:(1,2,3)(4,5,6)/CRV:8.4/rA:22nCCCHHHHCHHCHHHCHHCHHN4H/rB:;s1s2;s1;s1;s3;s3;;s8;s8;s2s8;s11;s11;s2;s2;s15;s15;s15;s18;s18;s1s8s18;s21;/rC:-.7386,.872,-1.1288;1.3046,.0024,-.0001;.7755,1.0543,-.9779;-1.0163,.3594,-2.0545;-1.2958,1.8101,-1.0731;1.2536,.9493,-1.9572;1.0067,2.0604,-.6083;-.7351,-1.415,-.1917;-1.0124,-1.9614,.7145;-1.2899,-1.8367,-1.0333;.7793,-1.3716,-.4233;1.2589,-2.1665,.1567;1.0113,-1.5529,-1.4795;2.3988,.0041,-.0002;.7768,.3218,1.4009;1.0103,-.5015,2.0863;1.2535,1.223,1.7998;-.738,.5396,1.3213;-1.2921,.0193,2.1063;-1.0195,1.5964,1.3425;-1.2242,-.0016,.0003;-2.2465,-.0027,-.0003; chk=Quinuclidine_cat.chk Mem=12000MB NProc=12 #p M06/6-311++G(3d,2p) scrf=(cpcm,solvent=acetonitrile) guess=read geo 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=1215,11=2,14=-4,24=110,25=1,30=1,70=2101,72=2,74=-54,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6,53=2/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments 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 20 21 22 12 12 12 1 1 1 1 12 1 1 12 1 1 1 12 1 1 12 1 1 14 1 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 14.0030740 1.0078250 0 0 0 1 1 1 1 0 1 1 0 1 1 1 0 1 1 0 1 1 2 1 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 4.5500000 1.0000000 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l101.exe) Structure from the checkpoint file: "Quinuclidine_cat.chk" 6-311++G(3d,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 420 A 396 A 396 552 420 31 31 432.7862639279 22 22 22 1.00e+00 60 F IExCor= 4235 DFT=T Ex+Corr=M06 ExCW=0 ScaHFX= 0.270000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 C-PCM UFF Total charges None On-the-fly selection Acetonitrile 35.688000 1.806874 0.000000 2.490978 0.000000 1.532476 1.530590 0.000000 1.093946 3.120020 2.202805 0.000000 1.092507 3.343839 2.206932 1.773625 0.000000 2.158911 2.174776 1.094796 2.347261 2.832299 0.000000 2.174637 2.166576 1.096484 3.012828 2.362188 1.765004 0.000000 2.471579 2.491215 2.999612 2.587954 3.390061 3.558339 3.909681 0.000000 3.391322 3.120204 3.893009 3.612923 4.183302 4.554641 4.690540 1.093886 0.000000 2.765921 3.343906 3.553486 2.437316 3.647020 3.883929 4.543399 1.092724 1.774077 0.000000 2.799161 1.530687 2.488504 2.980074 3.853710 2.822114 3.444484 1.532561 2.202818 2.206811 0.000000 3.856857 2.175057 3.448907 4.055386 4.883895 3.765253 4.302987 2.159217 2.347748 2.832268 1.094743 0.000000 3.010838 2.166522 2.665479 2.845750 4.098459 2.558881 3.716865 2.174226 3.012578 2.361187 1.096485 1.765006 0.000000 3.445335 1.094183 2.166584 4.001146 4.250038 2.456636 2.556614 3.445546 4.001267 4.250045 2.166689 2.456729 2.556968 0.000000 2.999785 1.530794 2.489082 3.893095 3.554076 3.449368 2.666912 2.799749 2.980839 3.854348 2.489035 2.823466 3.444749 2.166737 0.000000 3.909224 2.166461 3.444604 4.689772 4.543474 4.302810 3.718081 3.011630 2.846807 4.099475 2.666197 2.560717 3.717606 2.556761 1.096388 0.000000 3.559261 2.175367 2.823622 4.555554 3.885471 3.767011 2.561439 3.857416 4.056202 4.884425 3.449544 3.766809 4.303335 2.457153 1.094804 1.765024 0.000000 2.472592 2.491412 2.800430 3.392025 2.767400 3.857885 3.013327 2.471763 2.588156 3.390525 2.999755 3.559082 3.909387 3.445701 1.532504 2.173850 2.159192 0.000000 3.391073 3.343634 3.854684 4.183732 3.649016 4.884395 4.101084 2.765548 2.436960 3.647191 3.553023 3.884099 4.542615 4.249697 2.206657 2.360592 2.832404 1.092605 0.000000 2.590623 3.121705 2.983376 3.615241 2.440755 4.058824 2.850631 3.391688 3.612883 4.183821 3.893959 4.555994 4.691093 4.002883 2.203375 3.012380 2.348347 1.093897 1.773386 0.000000 1.508017 2.528867 2.463954 2.096618 2.107057 3.297857 3.098259 1.507910 2.096587 2.107197 2.463791 3.298075 3.097405 3.623050 2.463820 3.097438 3.298014 1.508076 2.107149 2.096963 0.000000 2.076692 3.551108 3.347496 2.421646 2.311099 4.121470 3.899884 2.077367 2.422861 2.312055 3.347802 4.122425 3.899245 4.645290 3.347966 3.899847 4.122173 2.077512 2.312767 2.421985 1.022241 0.000000 C7H14N(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 98.0816 AuxInfo=1/0/N:3,11,15,1,8,18,2,21/E:(1,2,3)(4,5,6)/CRV:8.4/rA:22nCCCHHHHCHHCHHHCHHCHHN4H/rB:;s1s2;s1;s1;s3;s3;;s8;s8;s2s8;s11;s11;s2;s2;s15;s15;s15;s18;s18;s1s8s18;s21;/rC:.7328,-1.084,.9317;-1.3047,.0031,-.0022;-.7815,-.9202,1.1008;1.0098,-2.0356,.4686;1.2871,-.981,1.8675;-1.2617,-1.9025,1.045;-1.0149,-.4984,2.0856;.7391,-.2666,-1.4008;1.0205,.6094,-1.9925;1.2932,-1.1303,-1.7765;-.7759,-.4921,-1.3506;-1.2515,.0472,-2.1761;-1.01,-1.5557,-1.4777;-2.3988,.0057,-.0042;-.7743,1.4175,.246;-1.0033,2.0598,-.6125;-1.2528,1.8637,1.1238;.7396,1.3457,.4727;1.2973,2.1013,-.0856;1.0177,1.421,1.528;1.2242,-.0027,.0023;2.2464,-.0058,.0047; 2.4962224 2.3972490 2.3963473 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. One-electron integral symmetry used in STVInt NBasis= 396 RedAO= T EigKep= 4.62D-06 NBF= 396 NBsUse= 396 1.00D-06 EigRej= -1.00D+00 NBFU= 396 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= 420 420 420 420 420 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -329.571555686042 -329.615159245132 -0.043603559090 -329.615328691451 -0.000169446319 -329.615326765216 0.000001926234 -329.615366351825 -0.000039586608 -329.615366415941 -0.000000064116 -329.615366510167 -0.000000094226 -329.615366515598 -0.000000005432 -329.615366515607 -0.000000000009 -329.615366515629 -0.000000000021 -329.615366516 10 3.280098693653e+02 -1.617609640069e+03 5.271981402600e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572501742 LenY= 1572324901 Requested convergence on RMS density matrix=1.00D-08 within 32 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. PT1103.300S 2025-01-22T17:23:58.000 -14.52136 -10.30895 -10.30892 -10.30888 -10.26565 -10.25867 -10.25865 -10.25861 -1.05056 -0.86123 -0.81102 -0.81092 -0.68943 -0.67795 -0.67788 -0.61445 -0.54998 -0.54960 -0.54955 -0.47331 -0.46200 -0.46193 -0.45640 -0.43575 -0.43571 -0.42914 -0.42911 -0.37375 -0.35457 -0.34937 -0.34934 -0.04940 -0.03188 -0.02895 -0.02894 -0.01343 -0.00930 -0.00929 -0.00538 -0.00537 0.01509 0.02601 0.02786 0.02856 0.02859 0.04720 0.04721 0.05711 0.07097 0.07584 0.08089 0.08092 0.08705 0.08706 0.09076 0.09078 0.09183 0.09625 0.10339 0.10346 0.10602 0.11327 0.11327 0.11441 0.12202 0.12203 0.13780 0.13911 0.13913 0.14143 0.14176 0.14668 0.14671 0.16055 0.16061 0.16511 0.18613 0.19668 0.19672 0.20505 0.20507 0.20894 0.22151 0.22559 0.22572 0.23418 0.24884 0.24886 0.27029 0.27032 0.27863 0.28961 0.28966 0.29584 0.31359 0.31792 0.31799 0.32113 0.33050 0.33199 0.33211 0.37159 0.37163 0.39042 0.39050 0.39133 0.40100 0.42226 0.42229 0.43600 0.44535 0.45309 0.45317 0.47572 0.49819 0.49826 0.50432 0.51468 0.51469 0.52986 0.53084 0.53092 0.54480 0.54497 0.54669 0.57452 0.57462 0.58253 0.59219 0.59250 0.59266 0.60265 0.60431 0.60440 0.60771 0.64555 0.64562 0.65734 0.65736 0.65767 0.67815 0.68418 0.68420 0.72024 0.73427 0.75204 0.75213 0.76579 0.77019 0.78296 0.78304 0.80912 0.82432 0.83310 0.83316 0.85184 0.85194 0.86646 0.90591 0.93979 0.93992 0.97230 0.97241 1.00131 1.00134 1.00630 1.01650 1.01661 1.02597 1.05539 1.05549 1.07479 1.08843 1.08866 1.09293 1.09995 1.10966 1.10972 1.15088 1.15711 1.15735 1.21211 1.22564 1.22589 1.24636 1.24679 1.24902 1.26151 1.29018 1.29088 1.29100 1.30722 1.30724 1.32829 1.32841 1.35730 1.36489 1.36503 1.37123 1.38600 1.38606 1.41275 1.41676 1.42649 1.42663 1.44143 1.45287 1.45960 1.45971 1.46617 1.46622 1.46638 1.49820 1.49841 1.52459 1.53647 1.53691 1.53713 1.58638 1.58666 1.59867 1.62247 1.62271 1.64957 1.66248 1.66259 1.67172 1.68371 1.68380 1.70369 1.78908 1.78915 1.80909 1.86167 1.86195 1.90640 1.90657 1.93217 1.94749 1.96854 1.96861 2.03656 2.03673 2.05598 2.08664 2.11660 2.13411 2.14408 2.14420 2.20514 2.20536 2.21256 2.30788 2.30805 2.32419 2.35475 2.35509 2.40392 2.40420 2.46753 2.50811 2.50832 2.52324 2.61046 2.61083 2.71374 2.71403 2.83761 3.07611 3.07624 3.09624 3.13849 3.15960 3.15973 3.16156 3.23749 3.23805 3.25082 3.25088 3.25897 3.33120 3.38846 3.38883 3.40261 3.43527 3.43546 3.44893 3.48693 3.48714 3.48763 3.52690 3.52751 3.54812 3.62978 3.67770 3.68344 3.68369 3.83810 3.83816 3.89235 3.94912 3.99270 3.99280 4.03736 4.03753 4.03920 4.06202 4.06221 4.07659 4.11481 4.11501 4.16411 4.18363 4.18394 4.20011 4.20502 4.20515 4.20970 4.23855 4.23859 4.25215 4.25220 4.28603 4.28622 4.29051 4.29808 4.31745 4.31764 4.36345 4.37487 4.37506 4.38957 4.41101 4.47019 4.47036 4.63041 4.68415 4.68429 4.71800 4.71818 4.76598 4.86803 4.90235 4.90251 4.93429 4.97070 4.97084 5.30436 7.02043 7.04016 7.04038 7.11721 7.11724 7.18691 7.18696 7.22913 7.28174 7.28184 7.30838 7.32699 7.33310 7.33319 7.37078 7.39710 7.39718 7.42425 7.44094 7.44118 7.50491 7.51086 7.51112 7.56046 7.58740 7.60209 7.60314 7.60316 7.64461 7.64472 7.69184 7.69220 7.83430 7.83446 7.83457 10.36538 10.36548 10.55670 10.55696 10.73421 23.91909 24.05137 24.05964 24.05968 24.19572 24.20223 24.20231 35.80484 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 C C C H H H H C H H C H H H C H H C H H N H -0.422903 -0.196417 -0.631061 0.383251 0.358565 0.341180 0.360991 -0.424007 0.383415 0.358666 -0.629092 0.341126 0.360910 0.447925 -0.630916 0.361159 0.340996 -0.422458 0.358685 0.383124 -0.959295 0.536156 1.00000 3.9187 -0.0108 0.0061 3.9187 -37.3552 -41.8362 -41.8497 -0.0132 0.0090 0.0010 2.9919 -1.4892 -1.5027 -0.0132 0.0090 0.0010 21.0907 -0.0387 -0.7754 5.1797 -0.0392 0.0269 5.1731 0.0035 0.8111 0.0021 -300.9837 -320.6406 -320.4384 -0.0924 0.0723 2.8269 0.0286 1.4555 -0.0213 -107.0473 -107.0460 -106.8268 0.0105 -1.4304 -2.8511 (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)|(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)|(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)|(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)|(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)|(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)|(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)|(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) GINC-BERON207 GRUFOR 2025-01-22T00:00:00.000 0 coments 1 1 Version=ES64L-G16RevC.02 State=1-A HF=-329.6153665 RMSD=9.801e-09 Dipole=-1.5417214,-0.0028277,-0.0004228 Quadrupole=2.2244037,-1.1171128,-1.1072909,0.0046329,0.001599,0.0012468 PG=C01 [X(C7H14N1)] 0 -0.7385596031 0.8720237684 -1.1288211264 0 1.3046353812 0.0023938749 -0.0000744504 0 0.7755357721 1.0543183594 -0.9779366646 0 -1.0162564603 0.3594020218 -2.0544680403 0 -1.2957646927 1.8101009772 -1.073094056 0 1.2535929357 0.9492844196 -1.9572263467 0 1.0066728261 2.0603968654 -0.6082640839 0 -0.7350793367 -1.4149985217 -0.1916886336 0 -1.0123789654 -1.9614149993 0.7144679355 0 -1.2899477998 -1.8366971026 -1.0333163851 0 0.7792543022 -1.3715924211 -0.4233217505 0 1.2589189511 -2.1665212704 0.1567405771 0 1.0112597453 -1.5529054751 -1.4795317197 0 2.3988166928 0.0040854283 -0.0001562082 0 0.7768289814 0.3217707028 1.400907499 0 1.0102642123 -0.5015200205 2.0863031708 0 1.2534654629 1.2230355588 1.7998246227 0 -0.7380272417 0.5395874016 1.3213211596 0 -1.292061032 0.0193392752 2.1062892383 0 -1.0194592137 1.5964492519 1.3425410438 0 -1.2242283174 -0.001615654 0.0003362176 0 -2.2464686004 -0.0027284408 -0.0002509991 Gaussian 16 22-Jan-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 60 C1[X(C7H14N)] RM062X 6-311++G(3d,2p) SP #p M062X/6-311++G(3d,2p) scrf=(cpcm,solvent=acetonitrile) guess=read geom=allcheck SCF=(XQC) gfprint gfinput 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 98.0816 AuxInfo=1/0/N:3,11,15,1,8,18,2,21/E:(1,2,3)(4,5,6)/CRV:8.4/rA:22nCCCHHHHCHHCHHHCHHCHHN4H/rB:;s1s2;s1;s1;s3;s3;;s8;s8;s2s8;s11;s11;s2;s2;s15;s15;s15;s18;s18;s1s8s18;s21;/rC:-.7386,.872,-1.1288;1.3046,.0024,-.0001;.7755,1.0543,-.9779;-1.0163,.3594,-2.0545;-1.2958,1.8101,-1.0731;1.2536,.9493,-1.9572;1.0067,2.0604,-.6083;-.7351,-1.415,-.1917;-1.0124,-1.9614,.7145;-1.2899,-1.8367,-1.0333;.7793,-1.3716,-.4233;1.2589,-2.1665,.1567;1.0113,-1.5529,-1.4795;2.3988,.0041,-.0002;.7768,.3218,1.4009;1.0103,-.5015,2.0863;1.2535,1.223,1.7998;-.738,.5396,1.3213;-1.2921,.0193,2.1063;-1.0195,1.5964,1.3425;-1.2242,-.0016,.0003;-2.2465,-.0027,-.0003; chk=Quinuclidine_cat.chk Mem=12000MB NProc=12 #p M062X/6-311++G(3d,2p) scrf=(cpcm,solvent=acetonitrile) guess=read g 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=1215,11=2,14=-4,24=110,25=1,30=1,70=2101,72=2,74=-55,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6,53=2/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments 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 20 21 22 12 12 12 1 1 1 1 12 1 1 12 1 1 1 12 1 1 12 1 1 14 1 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 14.0030740 1.0078250 0 0 0 1 1 1 1 0 1 1 0 1 1 1 0 1 1 0 1 1 2 1 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 4.5500000 1.0000000 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l101.exe) Structure from the checkpoint file: "Quinuclidine_cat.chk" 6-311++G(3d,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 420 A 396 A 396 552 420 31 31 432.7862639279 22 22 22 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 C-PCM UFF Total charges None On-the-fly selection Acetonitrile 35.688000 1.806874 0.000000 2.490978 0.000000 1.532476 1.530590 0.000000 1.093946 3.120020 2.202805 0.000000 1.092507 3.343839 2.206932 1.773625 0.000000 2.158911 2.174776 1.094796 2.347261 2.832299 0.000000 2.174637 2.166576 1.096484 3.012828 2.362188 1.765004 0.000000 2.471579 2.491215 2.999612 2.587954 3.390061 3.558339 3.909681 0.000000 3.391322 3.120204 3.893009 3.612923 4.183302 4.554641 4.690540 1.093886 0.000000 2.765921 3.343906 3.553486 2.437316 3.647020 3.883929 4.543399 1.092724 1.774077 0.000000 2.799161 1.530687 2.488504 2.980074 3.853710 2.822114 3.444484 1.532561 2.202818 2.206811 0.000000 3.856857 2.175057 3.448907 4.055386 4.883895 3.765253 4.302987 2.159217 2.347748 2.832268 1.094743 0.000000 3.010838 2.166522 2.665479 2.845750 4.098459 2.558881 3.716865 2.174226 3.012578 2.361187 1.096485 1.765006 0.000000 3.445335 1.094183 2.166584 4.001146 4.250038 2.456636 2.556614 3.445546 4.001267 4.250045 2.166689 2.456729 2.556968 0.000000 2.999785 1.530794 2.489082 3.893095 3.554076 3.449368 2.666912 2.799749 2.980839 3.854348 2.489035 2.823466 3.444749 2.166737 0.000000 3.909224 2.166461 3.444604 4.689772 4.543474 4.302810 3.718081 3.011630 2.846807 4.099475 2.666197 2.560717 3.717606 2.556761 1.096388 0.000000 3.559261 2.175367 2.823622 4.555554 3.885471 3.767011 2.561439 3.857416 4.056202 4.884425 3.449544 3.766809 4.303335 2.457153 1.094804 1.765024 0.000000 2.472592 2.491412 2.800430 3.392025 2.767400 3.857885 3.013327 2.471763 2.588156 3.390525 2.999755 3.559082 3.909387 3.445701 1.532504 2.173850 2.159192 0.000000 3.391073 3.343634 3.854684 4.183732 3.649016 4.884395 4.101084 2.765548 2.436960 3.647191 3.553023 3.884099 4.542615 4.249697 2.206657 2.360592 2.832404 1.092605 0.000000 2.590623 3.121705 2.983376 3.615241 2.440755 4.058824 2.850631 3.391688 3.612883 4.183821 3.893959 4.555994 4.691093 4.002883 2.203375 3.012380 2.348347 1.093897 1.773386 0.000000 1.508017 2.528867 2.463954 2.096618 2.107057 3.297857 3.098259 1.507910 2.096587 2.107197 2.463791 3.298075 3.097405 3.623050 2.463820 3.097438 3.298014 1.508076 2.107149 2.096963 0.000000 2.076692 3.551108 3.347496 2.421646 2.311099 4.121470 3.899884 2.077367 2.422861 2.312055 3.347802 4.122425 3.899245 4.645290 3.347966 3.899847 4.122173 2.077512 2.312767 2.421985 1.022241 0.000000 C7H14N(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 98.0816 AuxInfo=1/0/N:3,11,15,1,8,18,2,21/E:(1,2,3)(4,5,6)/CRV:8.4/rA:22nCCCHHHHCHHCHHHCHHCHHN4H/rB:;s1s2;s1;s1;s3;s3;;s8;s8;s2s8;s11;s11;s2;s2;s15;s15;s15;s18;s18;s1s8s18;s21;/rC:.7328,-1.084,.9317;-1.3047,.0031,-.0022;-.7815,-.9202,1.1008;1.0098,-2.0356,.4686;1.2871,-.981,1.8675;-1.2617,-1.9025,1.045;-1.0149,-.4984,2.0856;.7391,-.2666,-1.4008;1.0205,.6094,-1.9925;1.2932,-1.1303,-1.7765;-.7759,-.4921,-1.3506;-1.2515,.0472,-2.1761;-1.01,-1.5557,-1.4777;-2.3988,.0057,-.0042;-.7743,1.4175,.246;-1.0033,2.0598,-.6125;-1.2528,1.8637,1.1238;.7396,1.3457,.4727;1.2973,2.1013,-.0856;1.0177,1.421,1.528;1.2242,-.0027,.0023;2.2464,-.0058,.0047; 2.4962224 2.3972490 2.3963473 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. One-electron integral symmetry used in STVInt NBasis= 396 RedAO= T EigKep= 4.62D-06 NBF= 396 NBsUse= 396 1.00D-06 EigRej= -1.00D+00 NBFU= 396 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= 420 420 420 420 420 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -329.713004512650 -329.717969306192 -0.004964793542 -329.722867923907 -0.004898617715 -329.723045876066 -0.000177952159 -329.723050309578 -0.000004433512 -329.723050429849 -0.000000120271 -329.723050454388 -0.000000024540 -329.723050454810 -0.000000000421 -329.723050454862 -0.000000000053 -329.723050454866 -0.000000000004 -329.723050455 10 3.281052398032e+02 -1.617498642512e+03 5.268840883264e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572501742 LenY= 1572324901 Requested convergence on RMS density matrix=1.00D-08 within 32 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. PT1122S 2025-01-22T17:25:36.000 -14.88009 -10.60903 -10.60900 -10.60898 -10.56443 -10.55805 -10.55803 -10.55800 -1.14440 -0.94671 -0.89460 -0.89451 -0.76275 -0.75148 -0.75141 -0.67748 -0.61483 -0.60985 -0.60979 -0.52720 -0.51476 -0.51468 -0.51087 -0.48461 -0.48461 -0.47935 -0.47930 -0.42193 -0.39760 -0.39233 -0.39231 -0.01118 0.00643 0.01032 0.01033 0.02494 0.02984 0.02985 0.03279 0.03279 0.05071 0.06375 0.06613 0.06613 0.06640 0.09000 0.09001 0.09127 0.10518 0.10898 0.11946 0.11950 0.12266 0.12267 0.12794 0.12936 0.12938 0.13609 0.14392 0.14398 0.14929 0.15125 0.15126 0.16122 0.16122 0.16124 0.17543 0.17839 0.17847 0.17848 0.18628 0.19192 0.19196 0.20432 0.20437 0.20801 0.22899 0.24102 0.24105 0.25013 0.25016 0.25930 0.27244 0.27257 0.27450 0.28728 0.30008 0.30010 0.32483 0.32488 0.32833 0.34101 0.34105 0.34583 0.36364 0.36856 0.36863 0.37501 0.38027 0.38117 0.38127 0.41928 0.41931 0.43809 0.43816 0.44505 0.45418 0.47184 0.47188 0.48321 0.50013 0.50816 0.50823 0.54491 0.55367 0.55374 0.55869 0.57527 0.57528 0.58436 0.59874 0.59882 0.59971 0.61216 0.61229 0.63922 0.63930 0.64953 0.65506 0.65509 0.65524 0.66513 0.67238 0.67248 0.68810 0.69670 0.69674 0.71576 0.71577 0.71878 0.74593 0.74594 0.75619 0.78115 0.79849 0.81189 0.81199 0.83126 0.84462 0.85081 0.85086 0.86954 0.89164 0.89170 0.89291 0.91537 0.91545 0.93343 0.96391 0.99917 0.99931 1.03756 1.03765 1.06555 1.06561 1.06845 1.08287 1.08301 1.08818 1.12203 1.12216 1.13824 1.15675 1.15698 1.16109 1.17136 1.18486 1.18493 1.21608 1.22652 1.22676 1.28902 1.29966 1.29990 1.32300 1.32463 1.32507 1.33636 1.36223 1.36229 1.37165 1.38444 1.38446 1.40100 1.40108 1.43417 1.44747 1.44763 1.45269 1.46965 1.46974 1.47761 1.50314 1.50330 1.51211 1.52005 1.53756 1.54111 1.54134 1.54977 1.54998 1.55407 1.58004 1.58020 1.59504 1.61789 1.61802 1.64665 1.65954 1.65980 1.67156 1.69656 1.69682 1.72514 1.72811 1.72822 1.74394 1.75721 1.75729 1.76648 1.85594 1.85612 1.87586 1.92721 1.92744 1.97410 1.97428 2.00033 2.02563 2.03756 2.03767 2.11557 2.11573 2.13485 2.16978 2.19314 2.21428 2.22935 2.22946 2.28071 2.28094 2.28162 2.36997 2.37007 2.39016 2.41623 2.41654 2.47570 2.47612 2.49866 2.56837 2.56863 2.57884 2.68693 2.68719 2.78114 2.78140 2.91569 3.18447 3.18467 3.20915 3.22494 3.29288 3.29302 3.30297 3.33888 3.33892 3.37686 3.40716 3.40771 3.46560 3.46596 3.46819 3.49558 3.53000 3.53004 3.57920 3.57921 3.59381 3.61605 3.65474 3.65500 3.65541 3.71907 3.79127 3.79172 3.79816 3.93754 3.93763 3.99546 4.02317 4.09068 4.09082 4.13682 4.13697 4.18292 4.19194 4.19221 4.21379 4.24567 4.24593 4.28008 4.31351 4.31380 4.33626 4.34530 4.34538 4.34832 4.35794 4.35804 4.36208 4.37950 4.37959 4.41564 4.41572 4.41940 4.43055 4.45393 4.45412 4.45486 4.48078 4.48093 4.51610 4.51905 4.51918 4.63689 4.70109 4.70125 4.72585 4.72600 4.76940 4.87813 4.94566 4.94589 4.94727 4.98611 4.98622 5.34101 6.98036 6.99692 6.99714 7.07206 7.07210 7.15342 7.15346 7.18777 7.25342 7.25353 7.26261 7.30568 7.30579 7.30731 7.35061 7.36087 7.36097 7.40622 7.41284 7.41303 7.48022 7.48049 7.49409 7.53603 7.56171 7.58454 7.58465 7.58479 7.62126 7.62145 7.67554 7.67589 7.81048 7.81537 7.81551 10.26117 10.26127 10.49006 10.49035 10.66877 24.02698 24.15579 24.16480 24.16484 24.29531 24.30324 24.30332 35.92234 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 C C C H H H H C H H C H H H C H H C H H N H -0.194919 -0.146418 -0.366138 0.278933 0.254976 0.231115 0.244040 -0.196252 0.279036 0.255080 -0.366001 0.231021 0.244216 0.276949 -0.366948 0.244390 0.230889 -0.194795 0.255100 0.278655 -0.935918 0.462988 1.00000 3.8955 -0.0105 0.0057 3.8955 -37.4825 -41.8455 -41.8585 -0.0129 0.0090 0.0012 2.9130 -1.4500 -1.4630 -0.0129 0.0090 0.0012 20.7278 -0.3238 -0.5075 5.1637 -0.0377 0.0260 5.1573 0.2901 0.5409 0.0010 -302.0464 -320.7897 -320.5797 -0.0900 0.0712 2.9787 0.0313 1.6112 -0.0215 -107.0104 -107.0101 -106.8748 0.0108 -1.5843 -3.0041 (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)|(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)|(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)|(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)|(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)|(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)|(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)|(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) GINC-BERON207 GRUFOR 2025-01-22T00:00:00.000 0 coments 1 1 Version=ES64L-G16RevC.02 State=1-A HF=-329.7230505 RMSD=2.900e-09 Dipole=-1.5326033,-0.0029337,-0.0003207 Quadrupole=2.1657593,-1.0875755,-1.0781839,0.0043347,0.0016481,0.0014004 PG=C01 [X(C7H14N1)] 0 -0.7385596031 0.8720237684 -1.1288211264 0 1.3046353812 0.0023938749 -0.0000744504 0 0.7755357721 1.0543183594 -0.9779366646 0 -1.0162564603 0.3594020218 -2.0544680403 0 -1.2957646927 1.8101009772 -1.073094056 0 1.2535929357 0.9492844196 -1.9572263467 0 1.0066728261 2.0603968654 -0.6082640839 0 -0.7350793367 -1.4149985217 -0.1916886336 0 -1.0123789654 -1.9614149993 0.7144679355 0 -1.2899477998 -1.8366971026 -1.0333163851 0 0.7792543022 -1.3715924211 -0.4233217505 0 1.2589189511 -2.1665212704 0.1567405771 0 1.0112597453 -1.5529054751 -1.4795317197 0 2.3988166928 0.0040854283 -0.0001562082 0 0.7768289814 0.3217707028 1.400907499 0 1.0102642123 -0.5015200205 2.0863031708 0 1.2534654629 1.2230355588 1.7998246227 0 -0.7380272417 0.5395874016 1.3213211596 0 -1.292061032 0.0193392752 2.1062892383 0 -1.0194592137 1.5964492519 1.3425410438 0 -1.2242283174 -0.001615654 0.0003362176 0 -2.2464686004 -0.0027284408 -0.0002509991 Gaussian 16 22-Jan-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 60 C1[X(C7H14N)] RPBE1PBE 6-311++G(3d,2p) SP #p PBE1PBE/6-311++G(3d,2p) scrf=(cpcm,solvent=acetonitrile)EmpiricalDispersion=GD3BJ guess=read geom=allcheck SCF=(XQC) gfprint gfinput 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 98.0816 AuxInfo=1/0/N:3,11,15,1,8,18,2,21/E:(1,2,3)(4,5,6)/CRV:8.4/rA:22nCCCHHHHCHHCHHHCHHCHHN4H/rB:;s1s2;s1;s1;s3;s3;;s8;s8;s2s8;s11;s11;s2;s2;s15;s15;s15;s18;s18;s1s8s18;s21;/rC:-.7386,.872,-1.1288;1.3046,.0024,-.0001;.7755,1.0543,-.9779;-1.0163,.3594,-2.0545;-1.2958,1.8101,-1.0731;1.2536,.9493,-1.9572;1.0067,2.0604,-.6083;-.7351,-1.415,-.1917;-1.0124,-1.9614,.7145;-1.2899,-1.8367,-1.0333;.7793,-1.3716,-.4233;1.2589,-2.1665,.1567;1.0113,-1.5529,-1.4795;2.3988,.0041,-.0002;.7768,.3218,1.4009;1.0103,-.5015,2.0863;1.2535,1.223,1.7998;-.738,.5396,1.3213;-1.2921,.0193,2.1063;-1.0195,1.5964,1.3425;-1.2242,-.0016,.0003;-2.2465,-.0027,-.0003; chk=Quinuclidine_cat.chk Mem=12000MB NProc=12 #p PBE1PBE/6-311++G(3d,2p) scrf=(cpcm,solvent=acetonitrile) EmpiricalD 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=1215,11=2,14=-4,24=110,25=1,30=1,70=2101,72=2,74=-13,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6,53=2/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments 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 20 21 22 12 12 12 1 1 1 1 12 1 1 12 1 1 1 12 1 1 12 1 1 14 1 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 14.0030740 1.0078250 0 0 0 1 1 1 1 0 1 1 0 1 1 1 0 1 1 0 1 1 2 1 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 4.5500000 1.0000000 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l101.exe) Structure from the checkpoint file: "Quinuclidine_cat.chk" 6-311++G(3d,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 420 A 396 A 396 552 420 31 31 432.7862639279 22 22 22 1.00e+00 60 F IExCor= 1009 DFT=T Ex+Corr=PBE1PBE ExCW=0 ScaHFX= 0.250000 ScaDFX= 0.750000 0.750000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0202350164 C-PCM UFF Total charges None On-the-fly selection Acetonitrile 35.688000 1.806874 0.000000 2.490978 0.000000 1.532476 1.530590 0.000000 1.093946 3.120020 2.202805 0.000000 1.092507 3.343839 2.206932 1.773625 0.000000 2.158911 2.174776 1.094796 2.347261 2.832299 0.000000 2.174637 2.166576 1.096484 3.012828 2.362188 1.765004 0.000000 2.471579 2.491215 2.999612 2.587954 3.390061 3.558339 3.909681 0.000000 3.391322 3.120204 3.893009 3.612923 4.183302 4.554641 4.690540 1.093886 0.000000 2.765921 3.343906 3.553486 2.437316 3.647020 3.883929 4.543399 1.092724 1.774077 0.000000 2.799161 1.530687 2.488504 2.980074 3.853710 2.822114 3.444484 1.532561 2.202818 2.206811 0.000000 3.856857 2.175057 3.448907 4.055386 4.883895 3.765253 4.302987 2.159217 2.347748 2.832268 1.094743 0.000000 3.010838 2.166522 2.665479 2.845750 4.098459 2.558881 3.716865 2.174226 3.012578 2.361187 1.096485 1.765006 0.000000 3.445335 1.094183 2.166584 4.001146 4.250038 2.456636 2.556614 3.445546 4.001267 4.250045 2.166689 2.456729 2.556968 0.000000 2.999785 1.530794 2.489082 3.893095 3.554076 3.449368 2.666912 2.799749 2.980839 3.854348 2.489035 2.823466 3.444749 2.166737 0.000000 3.909224 2.166461 3.444604 4.689772 4.543474 4.302810 3.718081 3.011630 2.846807 4.099475 2.666197 2.560717 3.717606 2.556761 1.096388 0.000000 3.559261 2.175367 2.823622 4.555554 3.885471 3.767011 2.561439 3.857416 4.056202 4.884425 3.449544 3.766809 4.303335 2.457153 1.094804 1.765024 0.000000 2.472592 2.491412 2.800430 3.392025 2.767400 3.857885 3.013327 2.471763 2.588156 3.390525 2.999755 3.559082 3.909387 3.445701 1.532504 2.173850 2.159192 0.000000 3.391073 3.343634 3.854684 4.183732 3.649016 4.884395 4.101084 2.765548 2.436960 3.647191 3.553023 3.884099 4.542615 4.249697 2.206657 2.360592 2.832404 1.092605 0.000000 2.590623 3.121705 2.983376 3.615241 2.440755 4.058824 2.850631 3.391688 3.612883 4.183821 3.893959 4.555994 4.691093 4.002883 2.203375 3.012380 2.348347 1.093897 1.773386 0.000000 1.508017 2.528867 2.463954 2.096618 2.107057 3.297857 3.098259 1.507910 2.096587 2.107197 2.463791 3.298075 3.097405 3.623050 2.463820 3.097438 3.298014 1.508076 2.107149 2.096963 0.000000 2.076692 3.551108 3.347496 2.421646 2.311099 4.121470 3.899884 2.077367 2.422861 2.312055 3.347802 4.122425 3.899245 4.645290 3.347966 3.899847 4.122173 2.077512 2.312767 2.421985 1.022241 0.000000 C7H14N(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 98.0816 AuxInfo=1/0/N:3,11,15,1,8,18,2,21/E:(1,2,3)(4,5,6)/CRV:8.4/rA:22nCCCHHHHCHHCHHHCHHCHHN4H/rB:;s1s2;s1;s1;s3;s3;;s8;s8;s2s8;s11;s11;s2;s2;s15;s15;s15;s18;s18;s1s8s18;s21;/rC:.7328,-1.084,.9317;-1.3047,.0031,-.0022;-.7815,-.9202,1.1008;1.0098,-2.0356,.4686;1.2871,-.981,1.8675;-1.2617,-1.9025,1.045;-1.0149,-.4984,2.0856;.7391,-.2666,-1.4008;1.0205,.6094,-1.9925;1.2932,-1.1303,-1.7765;-.7759,-.4921,-1.3506;-1.2515,.0472,-2.1761;-1.01,-1.5557,-1.4777;-2.3988,.0057,-.0042;-.7743,1.4175,.246;-1.0033,2.0598,-.6125;-1.2528,1.8637,1.1238;.7396,1.3457,.4727;1.2973,2.1013,-.0856;1.0177,1.421,1.528;1.2242,-.0027,.0023;2.2464,-.0058,.0047; 2.4962224 2.3972490 2.3963473 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. One-electron integral symmetry used in STVInt NBasis= 396 RedAO= T EigKep= 4.62D-06 NBF= 396 NBsUse= 396 1.00D-06 EigRej= -1.00D+00 NBFU= 396 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= 420 420 420 420 420 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -329.497755449373 -329.501217956632 -0.003462507259 -329.501098935116 0.000119021517 -329.501509509421 -0.000410574306 -329.501510825400 -0.000001315979 -329.501511061453 -0.000000236053 -329.501511090787 -0.000000029333 -329.501511091203 -0.000000000416 -329.501511091451 -0.000000000247 -329.501511091 9 3.277715448875e+02 -1.617420461598e+03 5.273813767071e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572501742 LenY= 1572324901 Requested convergence on RMS density matrix=1.00D-08 within 32 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. PT873.300S 2025-01-22T17:26:53.000 -14.51918 -10.29140 -10.29137 -10.29135 -10.25003 -10.24196 -10.24193 -10.24191 -1.06239 -0.87146 -0.82104 -0.82095 -0.69566 -0.68466 -0.68459 -0.61723 -0.55349 -0.55190 -0.55184 -0.47337 -0.46229 -0.46221 -0.45571 -0.43370 -0.43367 -0.42762 -0.42759 -0.37073 -0.35075 -0.34551 -0.34549 -0.01360 0.01033 0.01470 0.01471 0.02437 0.03290 0.03291 0.03935 0.03935 0.04481 0.07077 0.07485 0.07485 0.07504 0.09670 0.09759 0.09760 0.09956 0.10385 0.10816 0.10821 0.11835 0.11836 0.12445 0.12447 0.12472 0.13717 0.13721 0.13751 0.15323 0.15324 0.15581 0.16325 0.16607 0.16609 0.16655 0.16949 0.16951 0.17242 0.17909 0.18948 0.18952 0.20385 0.20390 0.20573 0.22562 0.22959 0.22959 0.24322 0.24326 0.24572 0.25699 0.25712 0.26743 0.28031 0.28120 0.28122 0.31745 0.31750 0.32147 0.33160 0.33164 0.34000 0.35096 0.35503 0.35509 0.36278 0.36807 0.37400 0.37409 0.41422 0.41424 0.42422 0.42429 0.43439 0.45076 0.45156 0.45161 0.46912 0.48633 0.50066 0.50074 0.52746 0.53534 0.53539 0.54356 0.55867 0.55869 0.56903 0.57900 0.58255 0.58264 0.59961 0.59975 0.62358 0.62367 0.63153 0.63876 0.63890 0.64270 0.64728 0.65712 0.65722 0.67089 0.68361 0.68365 0.70057 0.70059 0.70114 0.72625 0.72626 0.73150 0.76566 0.78595 0.79490 0.79501 0.81068 0.81514 0.82250 0.82255 0.85339 0.87209 0.87259 0.87267 0.89576 0.89584 0.91163 0.95335 0.98155 0.98169 1.02034 1.02041 1.04737 1.04743 1.06230 1.06410 1.06423 1.08135 1.10290 1.10304 1.12662 1.13513 1.13536 1.13861 1.15878 1.17468 1.17475 1.20092 1.20967 1.20992 1.27544 1.28263 1.28289 1.30368 1.30981 1.31024 1.31915 1.34452 1.34458 1.35335 1.36555 1.36559 1.38349 1.38362 1.41433 1.42942 1.42957 1.43703 1.45388 1.45395 1.46578 1.49065 1.49082 1.49404 1.50692 1.52495 1.52636 1.52658 1.53364 1.53382 1.53728 1.56153 1.56170 1.58570 1.60260 1.60273 1.63082 1.64211 1.64238 1.65976 1.68537 1.68565 1.70992 1.71005 1.71784 1.72917 1.73976 1.73996 1.75364 1.84323 1.84339 1.85663 1.91560 1.91580 1.95544 1.95563 1.98851 2.01289 2.02504 2.02513 2.10169 2.10185 2.12115 2.15191 2.18021 2.20507 2.21092 2.21103 2.26548 2.26573 2.27250 2.36312 2.36324 2.38407 2.41041 2.41069 2.47071 2.47115 2.50411 2.56313 2.56336 2.57948 2.67399 2.67430 2.76793 2.76822 2.90583 3.19002 3.19017 3.21008 3.24331 3.30725 3.30743 3.30986 3.32779 3.32799 3.37703 3.41900 3.41954 3.47067 3.47764 3.47795 3.50781 3.52837 3.52839 3.57658 3.57669 3.59077 3.60890 3.64579 3.64629 3.65088 3.71825 3.77724 3.77773 3.82799 3.93215 3.93225 3.98967 4.03111 4.10391 4.10404 4.14389 4.14409 4.20010 4.21024 4.21053 4.23207 4.26746 4.26771 4.30025 4.33958 4.33986 4.35725 4.36841 4.36848 4.37729 4.38011 4.38019 4.40255 4.40264 4.41292 4.44124 4.44134 4.45295 4.46093 4.47868 4.47888 4.48387 4.51809 4.51832 4.54962 4.55355 4.55374 4.71382 4.74863 4.74880 4.79597 4.79617 4.84251 4.95309 4.97507 4.97521 5.01931 5.05819 5.05835 5.36068 7.06482 7.08501 7.08523 7.16377 7.16380 7.24262 7.24266 7.27915 7.34167 7.34178 7.35736 7.39457 7.39607 7.39619 7.43937 7.45675 7.45684 7.50039 7.50553 7.50573 7.57801 7.57828 7.58119 7.62684 7.66340 7.67793 7.67856 7.67858 7.72133 7.72148 7.77098 7.77132 7.91316 7.91343 7.91357 10.35749 10.35760 10.59424 10.59454 10.78118 24.05358 24.18463 24.19441 24.19444 24.32692 24.33534 24.33541 35.95033 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 C C C H H H H C H H C H H H C H H C H H N H 0.148619 -0.537319 0.073791 0.156801 0.151431 0.122580 0.115817 0.147460 0.156883 0.151549 0.073836 0.122507 0.115925 0.101688 0.072869 0.116090 0.122400 0.148959 0.151575 0.156563 -1.191312 0.321288 1.00000 3.9235 -0.0105 0.0058 3.9236 -37.0407 -41.5152 -41.5281 -0.0132 0.0093 0.0012 2.9873 -1.4872 -1.5001 -0.0132 0.0093 0.0012 20.7478 -0.5057 -0.3395 5.1537 -0.0380 0.0261 5.1476 0.4719 0.3726 0.0003 -298.8532 -318.3494 -318.1408 -0.0920 0.0726 3.0438 0.0317 1.6854 -0.0220 -106.2380 -106.2390 -106.0616 0.0107 -1.6588 -3.0690 (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)|(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)|(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)|(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)|(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)|(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)|(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)|(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) GINC-BERON207 GRUFOR 2025-01-22T00:00:00.000 0 coments 1 1 Version=ES64L-G16RevC.02 State=1-A HF=-329.5015111 RMSD=7.147e-09 Dipole=-1.543643,-0.0029391,-0.0003185 Quadrupole=2.2210364,-1.1151887,-1.1058477,0.0044372,0.0016892,0.0013883 PG=C01 [X(C7H14N1)] 0 -0.7385596031 0.8720237684 -1.1288211264 0 1.3046353812 0.0023938749 -0.0000744504 0 0.7755357721 1.0543183594 -0.9779366646 0 -1.0162564603 0.3594020218 -2.0544680403 0 -1.2957646927 1.8101009772 -1.073094056 0 1.2535929357 0.9492844196 -1.9572263467 0 1.0066728261 2.0603968654 -0.6082640839 0 -0.7350793367 -1.4149985217 -0.1916886336 0 -1.0123789654 -1.9614149993 0.7144679355 0 -1.2899477998 -1.8366971026 -1.0333163851 0 0.7792543022 -1.3715924211 -0.4233217505 0 1.2589189511 -2.1665212704 0.1567405771 0 1.0112597453 -1.5529054751 -1.4795317197 0 2.3988166928 0.0040854283 -0.0001562082 0 0.7768289814 0.3217707028 1.400907499 0 1.0102642123 -0.5015200205 2.0863031708 0 1.2534654629 1.2230355588 1.7998246227 0 -0.7380272417 0.5395874016 1.3213211596 0 -1.292061032 0.0193392752 2.1062892383 0 -1.0194592137 1.5964492519 1.3425410438 0 -1.2242283174 -0.001615654 0.0003362176 0 -2.2464686004 -0.0027284408 -0.0002509991