Gaussian 16 GINC-KIMIK2196 ASOLE Title Card Required AM64L-G16RevA.03 17-Jul-2025 Gaussian 16 25-Dec-2016 AM64L-G16RevA.03 UB3LYP Gen FOpt #p opt freq geom=checkpoint guess=read ub3lyp/gen EmpiricalDispersion=GD3BJ pseudo=read scrf=(solvent=acetonitrile,pcm) nosymm pop=(Orbitals=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 418.3576999999999 AuxInfo=1/0/N:3,8,4,9,2,7,5,10,1,6,20,19;22,25;23,26;24,27;21/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12);;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11-1,12-1;3*1.1,2.1;/rA:27nC3C3C3C3C3C3C3C3C3C3HHHHHHHHNNReC2C2C2O1O1O1/rB:s1;s2;s3;s4;s1;s6;s7;s8;s9;s2;s3;s4;s5;s7;s8;s9;s10;s6s10;s1s5;s19s20;s21;s21;s21;s22;s23;s24;/rC:-2.2788,.2462,.0337;-.8579,.3298,-.0681;-.2243,1.5523,-.0657;-.9974,2.738,.0359;-2.3757,2.6057,.1278;-3.0121,-.976,.0329;-2.4173,-2.2683,-.0774;-3.1972,-3.403,-.0784;-4.6071,-3.2799,.0286;-5.1391,-2.0024,.1292;-.2717,-.5851,-.1483;.8638,1.6047,-.1421;-.5401,3.7268,.0436;-3.0134,3.4881,.2052;-1.3345,-2.3537,-.1634;-2.7313,-4.3871,-.1621;-5.2639,-4.1491,.0342;-6.2176,-1.8564,.2116;-4.4019,-.8744,.137;-3.0232,1.4244,.132;-5.1898,1.1621,.2624;-5.399,1.3406,2.139;-7.0098,.6696,-.0308;-5.6092,2.9835,-.1192;-5.7179,1.5752,3.2525;-8.1191,.3245,-.2166;-5.8256,4.1143,-.3639;/R:/0/N:3,8,4,9,2,7,5,10,22,23,24,1,6,20,19,25,26,27,21/E:(1,2)(3,4)(5,6)(7,8)(9,10,11)(12,13)(14,15)(16,17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2,11.2,12.3,13.3,16.1,17.1,18.1,19.5 g16 /mnt/data/applications/G16/g16/l1.exe "/scratch/Gau-120278.inp" -scrdir="/scratch/" nprocshared=24 mem=20GB chk=re-bpy-3co-1vac-2e_M1-OSS.chk #p opt freq geom=checkpoint guess=read ub3lyp/gen EmpiricalDispersion= 1/18=20,19=15,26=3,29=2,38=1/1,3 2/9=110,12=2,15=1,40=1/2 3/5=7,11=2,14=-4,16=1,17=8,25=1,30=1,70=2201,71=1,72=2,74=-5,116=2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=2/2 6/7=2,8=2,9=2,10=2,28=1,96=20/1 7/30=1/1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,14=-2,16=1,17=8,25=1,30=1,70=2205,71=1,72=2,74=-5,82=7,116=2,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=2/2 7/30=1/1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1,96=20/1 99/9=1/99 Title Card Required 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 23 24 25 26 27 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 14 14 187 12 12 12 16 16 16 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 14.0030740 186.9560000 12.0000000 12.0000000 12.0000000 15.9949146 15.9949146 15.9949146 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 2 2 5 0 0 0 0 0 0 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 4.5500000 4.5500000 1099.5000000 3.6000000 3.6000000 3.6000000 5.6000000 5.6000000 5.6000000 (Enter /mnt/data/applications/G16/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 R24 R25 R26 R27 R28 R29 1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 19 20 21 21 21 22 23 24 2 6 20 3 11 4 12 5 13 14 20 7 19 8 15 9 16 10 17 18 19 21 21 22 23 24 25 26 27 1.427 1.4253 1.3971 1.3769 1.0896 1.4191 1.0921 1.3877 1.0895 1.0914 1.3472 1.4269 1.3974 1.3769 1.0895 1.4193 1.0921 1.3876 1.0895 1.0914 1.3476 2.1871 2.1863 1.8967 1.9082 1.9076 1.1818 1.1765 1.177 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 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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 14 1 1 7 6 6 8 7 7 9 8 8 10 9 9 18 6 6 10 1 1 5 19 19 19 20 20 22 22 23 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 19 19 19 20 20 20 21 21 21 21 21 21 21 21 6 20 20 3 11 11 4 12 12 5 13 13 14 20 20 7 19 19 8 15 15 9 16 16 10 17 17 18 19 19 10 21 21 5 21 21 20 22 23 22 24 23 24 24 124.2293 119.0853 116.6838 120.6703 119.4535 119.8762 119.424 120.065 120.511 117.7862 122.0177 120.1961 120.527 124.137 115.3359 124.2098 116.699 119.089 120.6849 119.428 119.8871 119.4187 120.068 120.5132 117.7882 122.0114 120.2003 120.4998 124.1483 115.3517 118.8701 115.4821 125.637 118.8965 115.5323 125.5685 75.5999 100.6083 95.4231 99.0351 95.2433 94.0747 94.8067 90.3423 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 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 19 20 21 21 21 19 20 21 21 21 21 21 22 23 24 21 21 22 23 24 24 23 25 26 27 24 23 25 26 27 20 19 8 9 4 20 19 8 9 4 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 170.8432 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 171.0229 189.1529 177.8742 177.9028 165.5515 191.8976 188.062 180.1995 179.5663 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 6 6 20 20 2 2 20 20 2 2 6 6 1 1 11 11 2 2 12 12 3 3 13 13 4 4 14 14 1 1 19 19 1 1 7 7 6 6 15 15 7 7 16 16 8 8 17 17 9 9 18 18 6 6 6 10 10 10 1 1 1 5 5 5 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 19 19 19 19 19 19 20 20 20 20 20 20 2 2 2 2 6 6 6 6 20 20 20 20 3 3 3 3 4 4 4 4 5 5 5 5 20 20 20 20 7 7 7 7 19 19 19 19 8 8 8 8 9 9 9 9 10 10 10 10 19 19 19 19 21 21 21 21 21 21 21 21 21 21 21 21 3 11 3 11 7 19 7 19 5 21 5 21 4 12 4 12 5 13 5 13 14 20 14 20 1 21 1 21 8 15 8 15 10 21 10 21 9 16 9 16 10 17 10 17 18 19 18 19 6 21 6 21 20 22 23 20 22 23 19 22 24 19 22 24 179.7156 -0.2783 0.1958 -179.7981 -0.3722 -179.8309 179.1581 -0.3006 -0.0053 179.4278 -179.5609 -0.1277 -0.1517 179.8814 179.8422 -0.1248 -0.075 179.8867 179.8918 -0.1465 -179.8413 0.2793 0.1963 -179.6831 -0.2373 -179.6085 179.8776 0.5065 -179.6096 0.2807 -0.163 179.7273 179.452 0.5808 -0.0357 -178.907 0.1458 -179.9267 -179.744 0.1835 0.0627 -179.8755 -179.8644 0.1974 179.8782 -0.2758 -0.1825 179.6636 0.2609 179.0071 -179.8859 -1.1397 -0.4796 -97.1907 167.6228 -179.2633 84.0256 -11.1609 0.3216 99.0427 -165.2299 179.7114 -81.5674 14.16 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 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. Berny optimization. local minimum Step number 16 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00350 0.00810 0.01284 0.01340 0.01680 0.01775 0.01805 0.01963 0.01979 0.01985 0.02041 0.02083 0.02115 0.02165 0.02178 0.02208 0.02244 0.02312 0.02327 0.04096 0.05822 0.06582 0.07806 0.09623 0.09919 0.10282 0.12283 0.12810 0.14483 0.14953 0.15573 0.15739 0.15998 0.16000 0.16000 0.16007 0.16019 0.16209 0.17862 0.19764 0.21957 0.22295 0.22583 0.22829 0.24372 0.24493 0.24693 0.24961 0.25928 0.26692 0.30486 0.34382 0.34573 0.34659 0.34664 0.34811 0.34863 0.34875 0.34892 0.36332 0.38410 0.39627 0.40237 0.40512 0.41605 0.42567 0.46037 0.46381 0.47879 0.48458 0.50950 0.53882 1.14272 1.17727 1.19036 -3.81508772e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 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 A49 A50 A51 A52 A53 A54 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 2.69117 2.66665 2.65639 2.59224 2.06074 2.70264 2.06172 2.58453 2.06131 2.05951 2.60994 2.69089 2.65722 2.59215 2.06064 2.70296 2.06169 2.58428 2.06133 2.05949 2.61070 3.97891 3.97759 3.55941 3.62594 3.62448 2.22382 2.21984 2.21994 2.18414 2.10200 1.99702 2.11379 2.07256 2.09683 2.06356 2.11107 2.10855 2.08239 2.11624 2.08455 2.10887 2.16697 2.00734 2.18374 1.99707 2.10233 2.11401 2.07209 2.09709 2.06322 2.11125 2.10872 2.08278 2.11597 2.08443 2.10864 2.16701 2.00753 2.03698 2.05603 2.18919 2.03762 2.05670 2.18740 1.31534 1.88024 1.64105 1.86283 1.64074 1.61071 1.61202 1.57886 2.95608 2.95639 3.15270 3.09833 3.09880 2.82452 3.43709 3.15183 3.15413 3.12764 3.13622 -0.00768 0.00172 3.14100 -0.00775 -3.13867 3.12713 -0.00379 -0.00776 -3.09423 3.14020 0.05373 0.00264 3.14081 -3.13661 0.00156 -0.00074 3.13986 -3.13892 0.00168 3.13701 -0.00592 -0.00361 3.13664 0.01006 3.09190 -3.13280 -0.05096 -3.13074 0.01037 -0.00042 3.14069 3.13898 -0.04769 0.00751 3.10403 -0.00396 3.13978 3.13813 -0.00132 0.00108 -3.14106 3.14052 -0.00161 -3.13861 0.00666 0.00352 -3.13440 -0.01082 -3.10347 3.13425 0.04160 0.05727 -1.74448 2.90336 -3.13375 1.34769 -0.28765 -0.05943 1.76419 -2.88396 -3.14069 -1.31706 0.31798 0.00001 -0.00001 0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 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0.00000 -0.00001 -0.00001 0.00003 -0.00004 0.00002 -0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00003 0.00002 -0.00001 0.00000 0.00002 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00004 0.00002 0.00003 0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00002 0.00002 -0.00002 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00002 -0.00003 0.00000 0.00002 0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00002 -0.00001 -0.00002 0.00000 0.00002 0.00001 -0.00000 0.00000 -0.00001 -0.00006 0.00001 -0.00001 -0.00003 -0.00001 -0.00001 -0.00001 -0.00003 0.00003 0.00001 -0.00002 -0.00003 -0.00003 -0.00005 0.00002 -0.00001 0.00004 0.00005 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00002 0.00003 0.00001 0.00003 0.00002 0.00001 0.00001 -0.00000 -0.00004 -0.00005 -0.00005 -0.00006 -0.00002 -0.00001 0.00001 0.00002 0.00001 -0.00000 -0.00001 -0.00003 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00002 0.00002 0.00003 0.00001 0.00004 0.00001 -0.00001 0.00002 -0.00000 -0.00001 0.00002 0.00003 0.00001 0.00003 0.00004 0.00003 -0.00004 0.00002 -0.00002 0.00000 0.00002 0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00003 0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00004 0.00002 0.00003 0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00002 0.00002 -0.00002 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00002 -0.00003 0.00000 0.00002 0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00006 0.00001 -0.00001 -0.00003 0.00000 -0.00001 -0.00001 -0.00003 0.00004 0.00002 -0.00002 -0.00003 -0.00003 -0.00005 0.00002 -0.00001 0.00004 0.00006 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00002 0.00003 0.00001 0.00003 0.00002 0.00001 0.00001 -0.00000 -0.00004 -0.00006 -0.00005 -0.00007 -0.00002 -0.00001 0.00001 0.00002 0.00001 -0.00000 -0.00002 -0.00003 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00003 0.00002 0.00003 0.00001 0.00003 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00003 2.69120 2.66661 2.65641 2.59222 2.06074 2.70266 2.06172 2.58452 2.06131 2.05950 2.60994 2.69092 2.65723 2.59214 2.06064 2.70298 2.06169 2.58428 2.06132 2.05949 2.61069 3.97890 3.97756 3.55942 3.62597 3.62449 2.22382 2.21984 2.21995 2.18415 2.10200 1.99702 2.11379 2.07257 2.09683 2.06357 2.11108 2.10854 2.08239 2.11623 2.08457 2.10886 2.16697 2.00735 2.18375 1.99707 2.10232 2.11400 2.07211 2.09708 2.06323 2.11125 2.10870 2.08278 2.11595 2.08446 2.10861 2.16701 2.00755 2.03699 2.05602 2.18919 2.03762 2.05670 2.18739 1.31534 1.88025 1.64104 1.86282 1.64075 1.61074 1.61203 1.57885 2.95609 2.95638 3.15264 3.09834 3.09879 2.82450 3.43709 3.15182 3.15412 3.12762 3.13626 -0.00766 0.00170 3.14097 -0.00778 -3.13873 3.12715 -0.00379 -0.00772 -3.09417 3.14019 0.05374 0.00263 3.14080 -3.13660 0.00157 -0.00072 3.13989 -3.13890 0.00171 3.13703 -0.00591 -0.00360 3.13664 0.01002 3.09184 -3.13285 -0.05103 -3.13076 0.01036 -0.00041 3.14071 3.13899 -0.04770 0.00750 3.10400 -0.00396 3.13978 3.13811 -0.00133 0.00107 -3.14108 3.14052 -0.00163 -3.13861 0.00666 0.00353 -3.13438 -0.01081 -3.10345 3.13427 0.04163 0.05727 -1.74445 2.90337 -3.13376 1.34770 -0.28766 -0.05945 1.76419 -2.88394 -3.14068 -1.31704 0.31801 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000003 0.000252 0.000041 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.498213e-09 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 R24 R25 R26 R27 R28 R29 1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 19 20 21 21 21 22 23 24 2 6 20 3 11 4 12 5 13 14 20 7 19 8 15 9 16 10 17 18 19 21 21 22 23 24 25 26 27 1.4241 1.4111 1.4057 1.3718 1.0905 1.4302 1.091 1.3677 1.0908 1.0898 1.3811 1.424 1.4061 1.3717 1.0904 1.4303 1.091 1.3675 1.0908 1.0898 1.3815 2.1055 2.1049 1.8836 1.9188 1.918 1.1768 1.1747 1.1747 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 2 2 6 1 1 3 2 2 4 3 3 5 4 4 14 1 1 7 6 6 8 7 7 9 8 8 10 9 9 18 6 6 10 1 1 5 19 19 19 20 20 22 22 23 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 19 19 19 20 20 20 21 21 21 21 21 21 21 21 6 20 20 3 11 11 4 12 12 5 13 13 14 20 20 7 19 19 8 15 15 9 16 16 10 17 17 18 19 19 10 21 21 5 21 21 20 22 23 22 24 23 24 24 125.142 120.436 114.4208 121.1112 118.749 120.1397 118.2331 120.9556 120.811 119.3123 121.2519 119.4358 120.8295 124.1583 115.0122 125.1193 114.4235 120.4544 121.1237 118.722 120.1543 118.2138 120.9656 120.8205 119.3348 121.2359 119.4293 120.8163 124.1604 115.023 116.7103 117.8019 125.4313 116.7469 117.8401 125.3287 75.3634 107.7297 94.0254 106.7326 94.0077 92.2872 92.3618 90.4618 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A45 A46 A47 A48 A49 A50 A51 A52 A53 19 20 21 21 21 19 20 21 21 21 21 22 23 24 21 21 22 23 24 23 25 26 27 24 23 25 26 20 19 8 9 4 20 19 8 9 -1 -1 -1 -1 -1 -2 -2 -2 -2 169.3711 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 169.3888 180.6365 177.5212 177.5483 161.8332 196.9306 180.5865 180.7182 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 6 6 20 20 2 2 20 20 2 2 6 6 1 1 11 11 2 2 12 12 3 3 13 13 4 4 14 14 1 1 19 19 1 1 7 7 6 6 15 15 7 7 16 16 8 8 17 17 9 9 18 18 6 6 6 10 10 10 1 1 1 5 5 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 19 19 19 19 19 19 20 20 20 20 20 2 2 2 2 6 6 6 6 20 20 20 20 3 3 3 3 4 4 4 4 5 5 5 5 20 20 20 20 7 7 7 7 19 19 19 19 8 8 8 8 9 9 9 9 10 10 10 10 19 19 19 19 21 21 21 21 21 21 21 21 21 21 21 3 11 3 11 7 19 7 19 5 21 5 21 4 12 4 12 5 13 5 13 14 20 14 20 1 21 1 21 8 15 8 15 10 21 10 21 9 16 9 16 10 17 10 17 18 19 18 19 6 21 6 21 20 22 23 20 22 23 19 22 24 19 22 179.6924 -0.4398 0.0984 179.9661 -0.4443 -179.8327 179.1714 -0.2171 -0.4445 -177.2863 179.92 3.0783 0.1514 179.9554 -179.7145 0.0895 -0.0424 179.9006 -179.8467 0.0963 179.7374 -0.3394 -0.2067 179.7165 0.5763 177.153 -179.4965 -2.9198 -179.3782 0.5941 -0.0242 179.9481 179.8502 -2.7327 0.4305 177.8476 -0.2268 179.8963 179.8014 -0.0755 0.0617 -179.9695 179.9388 -0.0924 -179.8289 0.3816 0.2017 -179.5877 -0.62 -177.8159 179.5795 2.3837 3.2811 -99.9514 166.3505 -179.5508 77.2168 -16.4814 -3.4053 101.0806 -165.2385 -179.948 -75.4621 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 (5D, 7F) 21 lanl2dz F 1 1.00 8.6900000000e-01 1.0000000000e+00 1 2 3 4 5 6 7 8 9 10 22 23 24 25 26 27 19 20 11 12 13 14 15 16 17 18 cc-pVDZ 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 6 No pseudopotential on this center. 10 6 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 7 No pseudopotential on this center. 20 7 No pseudopotential on this center. 21 75 15 G and up 1 2 2 2 2 2 1833.8143836 414.0589456 59.0349540 11.9177094 3.6531764 1.2764184 -0.14971040 -1669.25557810 -346.66611290 -96.66848920 -11.07385670 -0.57985520 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 S - G 0 1 2 2 2 2 2 247.0023085 631.7195767 249.2800441 84.2947315 23.0407912 4.2997111 4.0974390 3.14971040 45.29699690 1116.42795850 793.64190650 318.20991930 586.31050250 -475.69041640 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 P - G 0 1 2 2 2 193.6897726 56.9308394 18.7227602 3.7340020 3.5127483 2.14971040 64.22957360 218.85046070 344.41891680 -260.47272670 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 D - G 0 1 2 2 2 126.2340824 80.7090826 42.5529714 13.4074494 3.6904228 3.14971040 46.57148680 304.38345950 157.15896520 48.57012110 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 F - G 0 1 2 2 2 112.7786459 56.7815968 28.5831966 8.5734158 2.0892721 3.95696100 52.35867810 236.03408240 116.57872660 11.10505300 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 22 6 No pseudopotential on this center. 23 6 No pseudopotential on this center. 24 6 No pseudopotential on this center. 25 8 No pseudopotential on this center. 26 8 No pseudopotential on this center. 27 8 No pseudopotential on this center. 0.10000e-02 0.10000e-05 F 37 454 IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 27 27 27 1.00e+00 60 F Grimme-D3(BJ) -0.0758319789 PCM UFF Total charges None On-the-fly selection Acetonitrile 35.688000 1.806874 0.000000 1.427042 0.000000 2.436562 1.376890 0.000000 2.802013 2.414467 1.419137 0.000000 2.363409 2.742607 2.403265 1.387679 0.000000 1.425252 2.521101 3.764779 4.225243 3.639036 0.000000 2.520770 3.030234 4.405279 5.205039 4.878552 1.426925 0.000000 3.764629 4.405286 5.778679 6.524121 6.068116 2.436603 1.376852 0.000000 4.225426 5.205403 6.524408 7.017507 6.295217 2.802178 2.414480 1.419264 0.000000 3.639575 4.879271 6.068703 6.295548 5.373188 2.363706 2.742592 2.403300 1.387562 0.000000 2.180095 1.089598 2.139552 3.406461 3.832072 2.774054 2.727966 4.062496 5.107720 5.077166 0.000000 3.428238 2.143617 1.092081 2.186385 3.401396 4.659758 5.076464 6.447734 7.336195 7.008591 2.466762 0.000000 3.890776 3.413659 2.200069 1.089463 2.152525 5.312923 6.283344 7.609821 8.101547 7.347253 4.324579 2.551261 0.000000 3.328466 3.833427 3.405783 2.157609 1.091370 4.467352 5.794055 6.899321 6.955330 5.888080 4.922665 4.324374 2.489995 0.000000 2.773089 2.727219 4.061904 5.106776 5.075920 2.179657 1.089529 2.139578 3.406511 3.831981 2.063428 4.527965 6.135719 6.089387 0.000000 4.659466 5.076241 6.447554 7.335752 7.007890 3.428241 2.143613 1.092078 2.186522 3.401417 4.528239 6.987668 8.407134 7.888786 2.466919 0.000000 5.313119 6.283657 7.610083 8.101570 7.346989 3.890941 3.413630 2.200114 1.089458 2.152460 6.136553 8.407532 9.183934 7.963694 4.324619 2.551321 0.000000 4.468344 5.795172 6.900366 6.956247 5.888741 3.328986 3.833442 3.405674 2.157230 1.091386 6.090900 7.889898 7.964540 6.231362 4.922605 4.324178 2.489506 0.000000 2.402881 3.748650 4.835515 4.964908 4.027006 1.397415 2.434692 2.809180 2.416702 1.347561 4.150157 5.826826 6.007778 4.578601 3.418696 3.901256 3.387834 2.065546 0.000000 1.397077 2.434456 2.808765 2.416346 1.347181 2.402397 3.747910 4.835053 4.964837 4.027369 3.418679 3.900844 3.387458 2.065022 4.148811 5.826233 6.007814 4.579692 2.680504 0.000000 3.060188 4.423476 4.991567 4.484512 3.165636 3.060421 4.423757 4.992599 4.486133 3.167641 5.235354 6.083230 5.314624 3.185949 5.234968 6.084227 5.316591 3.189026 2.187135 2.186297 0.000000 3.919909 5.149241 5.628784 5.074454 3.845252 3.936961 5.179519 5.680325 5.140998 3.909234 5.935466 6.670577 5.804654 3.747351 5.955580 6.724471 5.880925 3.821703 3.147768 3.111241 1.896709 0.000000 4.750379 6.161470 6.842798 6.358625 5.024827 4.323681 5.452096 5.578955 4.623407 3.265708 6.855008 7.929797 7.156077 4.896027 6.431763 6.625273 5.125718 2.658422 3.035374 4.060735 1.908164 2.784410 0.000000 4.313628 5.442359 5.572056 4.620884 3.264804 4.737646 6.145837 6.826877 6.344793 5.014132 6.420637 6.618245 5.125842 2.664208 6.838146 7.912649 7.142605 4.889163 4.050468 3.030060 1.907641 2.800531 2.706229 0.000000 4.894295 6.016367 6.417981 5.829379 4.689979 4.918913 6.062575 6.498505 5.932885 4.784204 6.774486 7.405634 6.460356 4.501061 6.805761 7.491888 6.582640 4.612175 4.175956 4.125755 3.064386 1.181753 3.642654 3.655622 0.000000 5.846182 7.262769 7.991142 7.523813 6.189473 5.275906 6.265199 6.175611 5.038476 3.796598 7.900268 9.074029 8.311743 6.021212 7.294257 7.157572 5.313023 2.924960 3.921726 5.224921 3.084165 3.739069 1.176507 3.657839 4.400576 0.000000 5.263028 6.251988 6.166567 5.036356 3.797226 5.829545 7.241255 7.968613 7.504189 6.174763 7.278482 7.148069 5.315259 2.936746 7.876824 9.049250 8.292010 6.011114 5.211939 3.915967 3.084149 3.760329 3.657736 1.177015 4.420075 4.432236 0.000000 0.3971498 0.3164899 0.2040156 -10.25847 -10.24833 -10.24794 -10.21669 -10.21664 -10.21268 -10.21226 -10.18996 -10.18988 -10.18683 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2.65732 2.71715 2.72063 2.76508 2.77805 2.83593 2.86056 2.88295 2.92945 3.09339 3.10018 3.10452 3.10994 3.11819 3.12339 3.12399 3.44291 3.49171 3.50955 3.51677 3.56858 19.25864 28.8945 -8.0118 -2.2306 30.0676 -302.5916 -143.1710 -146.2508 47.3201 11.3819 -2.3799 -105.2538 54.1668 51.0870 47.3201 11.3819 -2.3799 2713.5771 -286.5712 -139.0605 638.4363 -349.3413 -93.4619 614.4641 -85.3251 -32.5676 16.2252 -24028.4321 -3472.6647 -822.9707 2615.7935 833.5333 1459.8167 -92.5701 770.2101 -195.4301 -3924.1867 -3304.2063 -731.5997 -142.6294 172.2150 404.1124 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 418.3576999999999 AuxInfo=1/0/N:3,8,4,9,2,7,5,10,1,6,20,19;22,25;23,26;24,27;21/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12);;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11-1,12-1;3*1.1,2.1;/rA:27nC3C3C3C3C3C3C3C3C3C3HHHHHHHHNNReC2C2C2O1O1O1/rB:s1;s2;s3;s4;s1;s6;s7;s8;s9;s2;s3;s4;s5;s7;s8;s9;s10;s6s10;s1s5;s19s20;s21;s21;s21;s22;s23;s24;/rC:-2.2642,.2301,.0184;-.8475,.3353,-.0817;-.2259,1.5581,-.0831;-1.0385,2.7302,.0222;-2.3963,2.5972,.1191;-2.9907,-.9797,.0218;-2.4182,-2.2793,-.0834;-3.2052,-3.4028,-.0841;-4.6213,-3.2365,.029;-5.1418,-1.976,.1319;-.2576,-.5789,-.1558;.8597,1.6357,-.1592;-.5958,3.7271,.0275;-3.0386,3.4735,.2048;-1.3345,-2.3695,-.1648;-2.7639,-4.3971,-.1665;-5.2931,-4.0958,.0342;-6.2168,-1.8216,.222;-4.3838,-.821,.1274;-3.0589,1.3854,.1164;-5.1357,1.1333,.3482;-5.5138,1.3995,2.1741;-6.9464,.6247,-.0317;-5.5412,2.9576,-.0833;-5.7635,1.5741,3.3107;-8.0371,.2662,-.2801;-5.7401,4.0806,-.3648;/R:/0/N:3,8,4,9,2,7,5,10,22,23,24,1,6,20,19,25,26,27,21/E:(1,2)(3,4)(5,6)(7,8)(9,10,11)(12,13)(14,15)(16,17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2,11.2,12.3,13.3,16.1,17.1,18.1,19.5 0.000000 1.424105 0.000000 2.434862 1.371753 0.000000 2.784447 2.404838 1.430173 0.000000 2.372967 2.748712 2.414773 1.367674 0.000000 1.411132 2.516514 3.754351 4.192193 3.627278 0.000000 2.516122 3.050042 4.419431 5.197099 4.880742 1.423956 0.000000 3.754122 4.419427 5.786711 6.505338 6.057676 2.434842 1.371708 0.000000 4.192015 5.197210 6.505372 6.959744 6.244269 2.784260 2.404706 1.430346 0.000000 3.627706 4.881432 6.058218 6.244818 5.334105 2.373218 2.748865 2.415090 1.367544 0.000000 2.170516 1.090495 2.138478 3.404712 3.838907 2.767952 2.750352 4.082552 5.112574 5.088183 0.000000 3.430147 2.147473 1.091013 2.198668 3.406339 4.658115 5.106569 6.474152 7.335841 7.010475 2.480501 0.000000 3.874676 3.402972 2.203162 1.090796 2.127606 5.281068 6.277769 7.593209 8.043415 7.294032 4.323221 2.554910 0.000000 3.339769 3.838142 3.415095 2.141508 1.089844 4.457184 5.793266 6.884309 6.896307 5.841717 4.928056 4.325110 2.462315 0.000000 2.766890 2.749522 4.081881 5.111762 5.086876 2.170045 1.090445 2.138550 3.404710 3.839005 2.089503 4.566864 6.144264 6.097612 0.000000 4.657800 5.106420 6.474052 7.335692 7.009847 3.430129 2.147524 1.090998 2.198912 3.406605 4.567336 7.037455 8.410861 7.884152 2.480828 0.000000 5.280912 6.277849 7.593231 8.043442 7.293549 3.874504 3.402793 2.203158 1.090806 2.127428 6.144996 8.410985 9.124890 7.899749 4.323220 2.554975 0.000000 4.458031 5.794287 6.885230 6.897376 5.842350 3.340230 3.838300 3.415268 2.141247 1.089835 6.099107 7.885114 7.900751 6.175657 4.928162 4.325172 2.461861 0.000000 2.368417 3.726397 4.795054 4.879898 3.954079 1.406138 2.456542 2.845932 2.429095 1.381524 4.142963 5.797556 5.919848 4.500900 3.432386 3.936885 3.399986 2.090469 0.000000 1.405699 2.456066 2.845232 2.428829 1.381120 2.368014 3.725651 4.794628 4.879635 3.954514 3.432173 3.936202 3.399731 2.089997 4.141508 5.797008 5.919697 4.502078 2.573709 0.000000 3.028190 4.382920 4.946951 4.409447 3.114483 3.028594 4.383665 4.948677 4.411479 3.116830 5.194324 6.037729 5.238443 3.145588 5.194361 6.039509 5.240882 3.148953 2.105548 2.104853 0.000000 4.071166 5.291071 5.751695 5.140986 3.921282 4.081577 5.311545 5.787116 5.185550 3.962694 6.080282 6.791273 5.849137 3.782343 6.094421 6.829432 5.901375 3.831433 3.224372 3.203287 1.883557 0.000000 4.699071 6.105956 6.785200 6.272104 4.961599 4.269061 5.379618 5.497260 4.507574 3.169722 6.797336 7.872312 7.068145 4.841727 6.362074 6.536811 5.002072 2.565291 2.946558 3.964022 1.918765 2.741880 0.000000 4.264785 5.376547 5.496446 4.509643 3.171989 4.692390 6.097355 6.775764 6.262989 4.954430 6.358320 6.536391 5.006124 2.571400 6.788268 7.862064 7.058734 4.836310 3.957486 2.945063 1.917991 2.743032 2.723907 0.000000 4.989098 6.100045 6.494901 5.871704 4.750954 5.002799 6.128636 6.545162 5.934298 4.805712 6.853264 7.477380 6.490027 4.547497 6.873665 7.532902 6.565441 4.612600 4.215930 4.189835 3.060281 1.176794 3.670447 3.671928 0.000000 5.780760 7.192686 7.919783 7.425852 6.116568 5.206768 6.171764 6.070230 4.902265 3.685173 7.826265 9.002407 8.212536 5.958753 7.203139 7.040341 5.162908 2.815027 3.833385 5.117889 3.092716 3.697863 1.174687 3.675841 4.446748 0.000000 5.201473 6.168065 6.070297 4.906906 3.689949 5.771978 7.180694 7.906058 7.412606 6.106382 7.198074 7.041066 5.171268 2.826814 7.813650 8.987181 8.198374 5.950428 5.109579 3.832011 3.092001 3.699387 3.675576 1.174743 4.448886 4.453484 0.000000 0.3987376 0.3227433 0.2076195 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 75. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 344 344 344 344 344 MxSgAt= 27 MxSgA2= 27. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 75. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 344 344 344 344 344 MxSgAt= 27 MxSgA2= 27. 1 0.0000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 C C C C C C C C C C H H H H H H H H N N 13 13 13 13 13 13 13 13 13 13 1 1 1 1 1 1 1 1 14 14 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00004 -0.00004 0.00004 -0.00004 0.00004 -0.00003 0.00005 -0.00005 0.00003 -0.00003 0.00001 -0.00002 0.00002 -0.00003 -0.00003 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00002 -0.00001 0.00002 -0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00002 -0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.9735 -0.2169 -0.0726 0.2188 0.9755 0.0206 0.0663 -0.036 0.9971 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 1 C 13 0.0766 -0.0395 0.9963 0.9963 0.0432 -0.0749 -0.0401 0.9983 0.0427 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 2 C 13 0.0672 0.9972 0.0339 0.9952 -0.0645 -0.0741 0.0717 -0.0388 0.9967 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 3 C 13 0.0688 -0.0401 0.9968 0.3004 0.9537 0.0176 0.9513 -0.2982 -0.0777 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 4 C 13 0.7466 0.6644 -0.0337 -0.6609 0.7465 0.0771 0.0764 -0.0353 0.9965 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 5 C 13 0.0783 -0.0522 0.9956 0.8961 0.4412 -0.0474 -0.4368 0.8959 0.0813 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 6 C 13 0.0773 0.9958 0.0499 0.9941 -0.0731 -0.0803 0.0763 -0.0558 0.9955 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 7 C 13 0.0715 -0.0498 0.9962 -0.6942 0.7147 0.0855 0.7163 0.6976 -0.0166 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 8 C 13 -0.6194 0.7798 0.0912 0.7814 0.6235 -0.0241 0.0757 -0.0564 0.9955 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 9 C 13 0.0632 -0.0605 0.9962 0.5412 0.8407 0.0167 0.8385 -0.5381 -0.0859 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 10 C 13 -0.5508 0.8314 0.0736 0.0753 -0.0383 0.9964 0.8312 0.5544 -0.0415 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 11 H 1 -0.0231 0.9989 0.0406 0.0747 -0.0387 0.9965 0.9969 0.026 -0.0737 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 12 H 1 0.3704 0.9288 0.0132 0.0675 -0.0411 0.9969 0.9264 -0.3683 -0.078 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 13 H 1 0.804 0.593 -0.0444 0.0809 -0.0351 0.9961 -0.5891 0.8045 0.0762 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 14 H 1 0.1346 0.99 0.0431 0.0746 -0.0535 0.9958 0.9881 -0.1308 -0.0811 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 15 H 1 -0.4515 0.8893 0.0728 0.0693 -0.0464 0.9965 0.8896 0.455 -0.0406 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 16 H 1 0.752 -0.6526 -0.093 0.0804 -0.0492 0.9955 0.6543 0.7561 -0.0155 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 17 H 1 0.9908 -0.079 -0.1095 0.1066 -0.0405 0.9935 0.0829 0.9961 0.0317 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 18 H 1 0.1915 -0.3014 0.9341 0.9482 0.3025 -0.0969 -0.2533 0.9043 0.3437 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 19 N 14 0.1307 -0.0398 0.9906 -0.4453 0.8904 0.0945 0.8858 0.4535 -0.0986 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 20 N 14 -0.0000 -0.000 -0.000 -0.000 0.6145 0.7820 -0.1039 0.0000 0.000 0.000 0.000 -0.0655 0.1818 0.9811 -0.1726 0.021 0.9848 0.9417 0.2966 0.1587 -0.2887 0.9548 -0.071 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 22 C 13 0.7513 0.6377 0.1702 -0.6293 0.7698 -0.1065 -0.1989 -0.0271 0.9796 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 23 C 13 0.284 0.9552 -0.0836 0.9423 -0.2942 -0.1599 0.1773 0.0333 0.9836 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 24 C 13 0.9324 -0.0457 0.3586 -0.3039 -0.6361 0.7092 -0.1957 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-0.000424454 0.000232522 -0.000110678 -0.000164656 0.006430854 0.033959352 -0.008187418 -0.026231308 -0.021743787 -0.007626791 0.018797725 -0.011603305 0.020153061 -0.014953742 0.010086913 -0.000615617 0.004113558 0.001022675 -0.002708082 0.000789367 -0.004030575 -0.002059526 0.008279018 -0.005629873 -0.005961307 -0.003190525 -0.001108744 0.000414569 -0.000397351 0.003088266 0.000214579 0.033959352 0.008511268 (Enter /mnt/data/applications/G16/g16/l716.exe) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 open 1 1 1 -914.870383633919 -914.870384491984 -0.000000858065 -914.870384478796 0.000000013188 -914.870384509918 -0.000000031122 -914.870384511398 -0.000000001481 -914.870384512693 -0.000000001295 -914.870384512751 -0.000000000058 -914.870384512780 -0.000000000029 -914.870384513 8 -0.0000 8.549965163890e+02 -5.021896427600e+03 1.805099256000e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2684354560 LenX= 2684106849 LenY= 2683988072 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. -0.0000 (Enter /mnt/data/applications/G16/g16/l716.exe) 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 C C C C C C C C C C H H H H H H H H N N 13 13 13 13 13 13 13 13 13 13 1 1 1 1 1 1 1 1 14 14 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.8676 0.4893 -0.0887 0.0679 0.0601 0.9959 -0.4926 0.87 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1.92191 1.94718 1.96052 1.96760 1.98049 1.98996 2.01141 2.01944 2.02181 2.03465 2.04132 2.04572 2.04937 2.06967 2.10047 2.11708 2.14667 2.19165 2.24712 2.26701 2.28213 2.30989 2.32782 2.33464 2.35210 2.36845 2.37147 2.38338 2.39815 2.40166 2.42289 2.44128 2.47940 2.50302 2.51428 2.52949 2.63032 2.63197 2.63598 2.63678 2.63774 2.65121 2.66381 2.66786 2.71391 2.71726 2.76151 2.79196 2.81991 2.84287 2.86977 2.91782 3.09749 3.10223 3.10329 3.10749 3.11041 3.11913 3.13025 3.43933 3.49617 3.50661 3.51543 3.55602 19.81758 1.05928522e+01 -2.67628577e+00 -1.04239361e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 26.9243 -6.8024 -2.6495 27.8965 -285.2205 -143.0402 -146.1058 39.0659 13.6132 -2.9920 -93.7650 48.4153 45.3497 39.0659 13.6132 -2.9920 2570.7107 -269.1543 -148.3979 625.6358 -297.0585 -106.9405 610.9085 -83.0389 -35.7345 19.4299 -22812.5974 -3423.2604 -851.6085 2262.5622 931.9079 1338.4557 -108.0674 832.5988 -212.0758 -3803.1818 -3272.1163 -726.9936 -165.0659 192.7346 388.0256 0 -914.8703845 0. 0. 0. 5.189E-9 9.755E-6 -69.711952,35.9955844,33.7163676,29.044576,10.1210467,-2.224511 C01 [X(C13H8N2O3Re1)] 2.9386955 -1.7621255 -0.4916093 -0.000009275 -0.000022056 -0.000005623 0.000009729 0.000002139 -0.000007448 0.000003267 -0.000015895 -0.000012923 -0.000007531 0.000007836 -0.000014203 0.000000203 -0.000001146 -0.000012540 0.000007203 0.000021076 0.000004484 0.000000128 -0.000014685 0.000006945 0.000005984 0.000003596 0.000015907 -0.000015577 -0.000000962 0.000019344 0.000002265 0.000014727 0.000013862 0.000000534 -0.000003491 -0.000002112 0.000000947 -0.000004281 -0.000014683 0.000004692 -0.000003667 -0.000022705 0.000005953 0.000000937 -0.000017545 -0.000002436 -0.000005615 0.000008201 -0.000004003 -0.000003094 0.000019472 -0.000001541 -0.000000817 0.000022182 -0.000000999 -0.000003196 0.000013737 -0.000008104 -0.000006463 0.000004894 -0.000009329 0.000000573 -0.000004838 0.000012693 -0.000000708 -0.000003938 0.000005322 0.000016933 0.000003858 0.000001630 -0.000000698 0.000001297 0.000000675 -0.000003819 -0.000006914 0.000006035 0.000013810 0.000001739 -0.000009506 -0.000000204 0.000006985 0.000001039 0.000009171 -0.000017436 418.3576999999999 AuxInfo=1/0/N:3,8,4,9,2,7,5,10,1,6,20,19;22,25;23,26;24,27;21/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12);;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11-1,12-1;3*1.1,2.1;/rA:27nC3C3C3C3C3C3C3C3C3C3HHHHHHHHNNReC2C2C2O1O1O1/rB:s1;s2;s3;s4;s1;s6;s7;s8;s9;s2;s3;s4;s5;s7;s8;s9;s10;s6s10;s1s5;s19s20;s21;s21;s21;s22;s23;s24;/rC:-2.2642,.2301,.0184;-.8475,.3353,-.0817;-.2259,1.5581,-.0831;-1.0385,2.7302,.0222;-2.3963,2.5972,.1191;-2.9907,-.9797,.0218;-2.4182,-2.2793,-.0834;-3.2052,-3.4028,-.0841;-4.6213,-3.2365,.029;-5.1418,-1.976,.1319;-.2576,-.5789,-.1558;.8597,1.6357,-.1592;-.5958,3.7271,.0275;-3.0386,3.4735,.2048;-1.3345,-2.3695,-.1648;-2.7639,-4.3971,-.1665;-5.2931,-4.0958,.0342;-6.2168,-1.8216,.222;-4.3838,-.821,.1274;-3.0589,1.3854,.1164;-5.1357,1.1333,.3482;-5.5138,1.3995,2.1741;-6.9464,.6247,-.0317;-5.5412,2.9576,-.0833;-5.7635,1.5741,3.3107;-8.0371,.2662,-.2801;-5.7401,4.0806,-.3648;/R:/0/N:3,8,4,9,2,7,5,10,22,23,24,1,6,20,19,25,26,27,21/E:(1,2)(3,4)(5,6)(7,8)(9,10,11)(12,13)(14,15)(16,17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2,11.2,12.3,13.3,16.1,17.1,18.1,19.5 Gaussian 16 GINC-KIMIK2196 ASOLE Title Card Required AM64L-G16RevA.03 UB3LYP Gen Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UB3LYP/ChkBas Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 418.3576999999999 AuxInfo=1/0/N:3,8,4,9,2,7,5,10,1,6,20,19;22,25;23,26;24,27;21/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12);;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11-1,12-1;3*1.1,2.1;/rA:27nC3C3C3C3C3C3C3C3C3C3HHHHHHHHNNReC2C2C2O1O1O1/rB:s1;s2;s3;s4;s1;s6;s7;s8;s9;s2;s3;s4;s5;s7;s8;s9;s10;s6s10;s1s5;s19s20;s21;s21;s21;s22;s23;s24;/rC:-2.2642,.2301,.0184;-.8475,.3353,-.0817;-.2259,1.5581,-.0831;-1.0385,2.7302,.0222;-2.3963,2.5972,.1191;-2.9907,-.9797,.0218;-2.4182,-2.2793,-.0834;-3.2052,-3.4028,-.0841;-4.6213,-3.2365,.029;-5.1418,-1.976,.1319;-.2576,-.5789,-.1558;.8597,1.6357,-.1592;-.5958,3.7271,.0275;-3.0386,3.4735,.2048;-1.3345,-2.3695,-.1648;-2.7639,-4.3971,-.1665;-5.2931,-4.0958,.0342;-6.2168,-1.8216,.222;-4.3838,-.821,.1274;-3.0589,1.3854,.1164;-5.1357,1.1333,.3482;-5.5138,1.3995,2.1741;-6.9464,.6247,-.0317;-5.5412,2.9576,-.0833;-5.7635,1.5741,3.3107;-8.0371,.2662,-.2801;-5.7401,4.0806,-.3648;/R:/0/N:3,8,4,9,2,7,5,10,22,23,24,1,6,20,19,25,26,27,21/E:(1,2)(3,4)(5,6)(7,8)(9,10,11)(12,13)(14,15)(16,17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2,11.2,12.3,13.3,16.1,17.1,18.1,19.5 Title Card Required 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 23 24 25 26 27 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 14 14 187 12 12 12 16 16 16 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 14.0030740 186.9560000 12.0000000 12.0000000 12.0000000 15.9949146 15.9949146 15.9949146 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 2 2 5 0 0 0 0 0 0 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 4.5500000 4.5500000 1099.5000000 3.6000000 3.6000000 3.6000000 5.6000000 5.6000000 5.6000000 (Enter /mnt/data/applications/G16/g16/l101.exe) Structure from the checkpoint file: "re-bpy-3co-1vac-2e_M1-OSS.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 R24 R25 R26 R27 R28 R29 1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 19 20 21 21 21 22 23 24 2 6 20 3 11 4 12 5 13 14 20 7 19 8 15 9 16 10 17 18 19 21 21 22 23 24 25 26 27 1.4241 1.4111 1.4057 1.3718 1.0905 1.4302 1.091 1.3677 1.0908 1.0898 1.3811 1.424 1.4061 1.3717 1.0904 1.4303 1.091 1.3675 1.0908 1.0898 1.3815 2.1055 2.1049 1.8836 1.9188 1.918 1.1768 1.1747 1.1747 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 14 1 1 7 6 6 8 7 7 9 8 8 10 9 9 18 6 6 10 1 1 5 19 19 19 20 20 22 22 23 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 19 19 19 20 20 20 21 21 21 21 21 21 21 21 6 20 20 3 11 11 4 12 12 5 13 13 14 20 20 7 19 19 8 15 15 9 16 16 10 17 17 18 19 19 10 21 21 5 21 21 20 22 23 22 24 23 24 24 125.142 120.436 114.4208 121.1112 118.749 120.1397 118.2331 120.9556 120.811 119.3123 121.2519 119.4358 120.8295 124.1583 115.0122 125.1193 114.4235 120.4544 121.1237 118.722 120.1543 118.2138 120.9656 120.8205 119.3348 121.2359 119.4293 120.8163 124.1604 115.023 116.7103 117.8019 125.4313 116.7469 117.8401 125.3287 75.3634 107.7297 94.0254 106.7326 94.0077 92.2872 92.3618 90.4618 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 19 20 21 21 21 19 20 21 21 21 21 21 22 23 24 21 21 22 23 24 24 23 25 26 27 24 23 25 26 27 20 19 8 9 4 20 19 8 9 4 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 169.3711 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 169.3888 180.6365 177.5212 177.5483 161.8332 196.9306 180.5865 180.7182 179.2008 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 6 6 20 20 2 2 20 20 2 2 6 6 1 1 11 11 2 2 12 12 3 3 13 13 4 4 14 14 1 1 19 19 1 1 7 7 6 6 15 15 7 7 16 16 8 8 17 17 9 9 18 18 6 6 6 10 10 10 1 1 1 5 5 5 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 19 19 19 19 19 19 20 20 20 20 20 20 2 2 2 2 6 6 6 6 20 20 20 20 3 3 3 3 4 4 4 4 5 5 5 5 20 20 20 20 7 7 7 7 19 19 19 19 8 8 8 8 9 9 9 9 10 10 10 10 19 19 19 19 21 21 21 21 21 21 21 21 21 21 21 21 3 11 3 11 7 19 7 19 5 21 5 21 4 12 4 12 5 13 5 13 14 20 14 20 1 21 1 21 8 15 8 15 10 21 10 21 9 16 9 16 10 17 10 17 18 19 18 19 6 21 6 21 20 22 23 20 22 23 19 22 24 19 22 24 179.6924 -0.4398 0.0984 179.9661 -0.4443 -179.8327 179.1714 -0.2171 -0.4445 -177.2863 179.92 3.0783 0.1514 179.9554 -179.7145 0.0895 -0.0424 179.9006 -179.8467 0.0963 179.7374 -0.3394 -0.2067 179.7165 0.5763 177.153 -179.4965 -2.9198 -179.3782 0.5941 -0.0242 179.9481 179.8502 -2.7327 0.4305 177.8476 -0.2268 179.8963 179.8014 -0.0755 0.0617 -179.9695 179.9388 -0.0924 -179.8289 0.3816 0.2017 -179.5877 -0.62 -177.8159 179.5795 2.3837 3.2811 -99.9514 166.3505 -179.5508 77.2168 -16.4814 -3.4053 101.0806 -165.2385 -179.948 -75.4621 18.2188 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00356 0.00773 0.00823 0.01147 0.01170 0.01342 0.01513 0.01736 0.01756 0.01917 0.01941 0.02067 0.02070 0.02197 0.02428 0.02719 0.02732 0.02937 0.02963 0.03921 0.05002 0.05548 0.06625 0.07076 0.07699 0.09803 0.10391 0.10501 0.11013 0.11670 0.11809 0.11941 0.12108 0.12577 0.12713 0.12860 0.13701 0.15246 0.15401 0.16317 0.18162 0.18424 0.18483 0.19513 0.19531 0.20573 0.21617 0.22443 0.24629 0.25298 0.28086 0.28352 0.28379 0.30920 0.35702 0.35911 0.35971 0.36122 0.36219 0.36345 0.36359 0.36492 0.36504 0.38078 0.38734 0.40163 0.40406 0.47664 0.50029 0.50058 0.53175 0.53312 0.92060 0.92681 0.97572 Angle between quadratic step and forces= 55.81 degrees. 1 2 0.00005529 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 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 A49 A50 A51 A52 A53 A54 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 2.69117 2.66665 2.65639 2.59224 2.06074 2.70264 2.06172 2.58453 2.06131 2.05951 2.60994 2.69089 2.65722 2.59215 2.06064 2.70296 2.06169 2.58428 2.06133 2.05949 2.61070 3.97891 3.97759 3.55941 3.62594 3.62448 2.22382 2.21984 2.21994 2.18414 2.10200 1.99702 2.11379 2.07256 2.09683 2.06356 2.11107 2.10855 2.08239 2.11624 2.08455 2.10887 2.16697 2.00734 2.18374 1.99707 2.10233 2.11401 2.07209 2.09709 2.06322 2.11125 2.10872 2.08278 2.11597 2.08443 2.10864 2.16701 2.00753 2.03698 2.05603 2.18919 2.03762 2.05670 2.18740 1.31534 1.88024 1.64105 1.86283 1.64074 1.61071 1.61202 1.57886 2.95608 2.95639 3.15270 3.09833 3.09880 2.82452 3.43709 3.15183 3.15413 3.12764 3.13622 -0.00768 0.00172 3.14100 -0.00775 -3.13867 3.12713 -0.00379 -0.00776 -3.09423 3.14020 0.05373 0.00264 3.14081 -3.13661 0.00156 -0.00074 3.13986 -3.13892 0.00168 3.13701 -0.00592 -0.00361 3.13664 0.01006 3.09190 -3.13280 -0.05096 -3.13074 0.01037 -0.00042 3.14069 3.13898 -0.04769 0.00751 3.10403 -0.00396 3.13978 3.13813 -0.00132 0.00108 -3.14106 3.14052 -0.00161 -3.13861 0.00666 0.00352 -3.13440 -0.01082 -3.10347 3.13425 0.04160 0.05727 -1.74448 2.90336 -3.13375 1.34769 -0.28765 -0.05943 1.76419 -2.88396 -3.14069 -1.31706 0.31798 0.00001 -0.00001 0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00005 0.00003 -0.00002 0.00000 0.00003 0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00004 0.00003 -0.00002 0.00000 0.00002 0.00000 0.00000 -0.00000 -0.00000 -0.00002 0.00000 -0.00005 0.00003 0.00004 0.00002 0.00000 0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00002 0.00003 -0.00003 0.00001 0.00002 0.00001 0.00000 -0.00002 -0.00001 0.00002 -0.00001 0.00001 -0.00000 -0.00001 -0.00001 -0.00002 0.00003 -0.00005 0.00001 0.00004 0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00002 -0.00001 -0.00003 0.00001 0.00003 0.00000 -0.00000 0.00000 -0.00002 -0.00006 0.00002 -0.00002 -0.00003 -0.00000 -0.00000 0.00000 -0.00003 0.00004 0.00001 -0.00002 -0.00005 -0.00005 -0.00007 0.00000 -0.00001 0.00006 0.00008 0.00001 0.00003 -0.00003 -0.00002 0.00001 0.00001 0.00003 0.00005 0.00003 0.00005 0.00002 0.00001 0.00000 -0.00000 -0.00006 -0.00008 -0.00006 -0.00008 -0.00002 0.00000 0.00000 0.00002 0.00001 -0.00000 -0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00002 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00002 0.00001 0.00002 0.00001 0.00004 0.00001 0.00000 0.00004 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00003 0.00003 0.00003 -0.00005 0.00003 -0.00002 0.00000 0.00003 0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00004 0.00003 -0.00002 0.00000 0.00002 0.00000 0.00000 -0.00000 -0.00000 -0.00002 0.00000 -0.00005 0.00003 0.00004 0.00002 0.00000 0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00002 0.00003 -0.00003 0.00001 0.00002 0.00001 0.00000 -0.00002 -0.00001 0.00002 -0.00001 0.00001 -0.00000 -0.00001 -0.00001 -0.00002 0.00003 -0.00005 0.00001 0.00004 0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00002 -0.00001 -0.00003 0.00001 0.00003 0.00000 -0.00000 0.00000 -0.00002 -0.00006 0.00002 -0.00002 -0.00003 -0.00000 -0.00000 0.00000 -0.00003 0.00004 0.00001 -0.00002 -0.00005 -0.00005 -0.00007 0.00000 -0.00001 0.00006 0.00008 0.00001 0.00003 -0.00003 -0.00002 0.00001 0.00001 0.00003 0.00005 0.00003 0.00005 0.00002 0.00001 0.00000 -0.00000 -0.00006 -0.00008 -0.00006 -0.00008 -0.00002 0.00000 0.00000 0.00002 0.00001 -0.00000 -0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00002 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00002 0.00001 0.00002 0.00001 0.00004 0.00001 0.00000 0.00004 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00003 0.00003 2.69120 2.66660 2.65642 2.59222 2.06074 2.70267 2.06172 2.58452 2.06131 2.05950 2.60995 2.69093 2.65724 2.59214 2.06064 2.70299 2.06169 2.58428 2.06132 2.05949 2.61068 3.97891 3.97755 3.55944 3.62598 3.62450 2.22382 2.21984 2.21995 2.18416 2.10199 1.99701 2.11379 2.07257 2.09683 2.06356 2.11108 2.10854 2.08239 2.11622 2.08458 2.10884 2.16698 2.00736 2.18376 1.99707 2.10231 2.11400 2.07210 2.09708 2.06323 2.11125 2.10870 2.08277 2.11595 2.08446 2.10859 2.16702 2.00757 2.03699 2.05603 2.18918 2.03762 2.05671 2.18739 1.31534 1.88026 1.64104 1.86281 1.64075 1.61075 1.61202 1.57886 2.95609 2.95638 3.15264 3.09835 3.09879 2.82449 3.43709 3.15183 3.15413 3.12761 3.13626 -0.00767 0.00170 3.14095 -0.00781 -3.13874 3.12713 -0.00380 -0.00770 -3.09415 3.14020 0.05375 0.00262 3.14079 -3.13660 0.00157 -0.00071 3.13990 -3.13889 0.00173 3.13703 -0.00591 -0.00361 3.13664 0.01000 3.09182 -3.13287 -0.05104 -3.13076 0.01037 -0.00042 3.14071 3.13899 -0.04770 0.00750 3.10401 -0.00395 3.13979 3.13811 -0.00133 0.00107 -3.14108 3.14052 -0.00163 -3.13861 0.00666 0.00353 -3.13439 -0.01081 -3.10345 3.13426 0.04162 0.05728 -1.74444 2.90338 -3.13375 1.34772 -0.28765 -0.05945 1.76420 -2.88394 -3.14068 -1.31703 0.31801 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000003 0.000306 0.000055 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.334810e-09 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 R24 R25 R26 R27 R28 R29 1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 19 20 21 21 21 22 23 24 2 6 20 3 11 4 12 5 13 14 20 7 19 8 15 9 16 10 17 18 19 21 21 22 23 24 25 26 27 1.4241 1.4111 1.4057 1.3718 1.0905 1.4302 1.091 1.3677 1.0908 1.0898 1.3811 1.424 1.4061 1.3717 1.0904 1.4303 1.091 1.3675 1.0908 1.0898 1.3815 2.1055 2.1049 1.8836 1.9188 1.918 1.1768 1.1747 1.1747 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 2 2 6 1 1 3 2 2 4 3 3 5 4 4 14 1 1 7 6 6 8 7 7 9 8 8 10 9 9 18 6 6 10 1 1 5 19 19 19 20 20 22 22 23 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 19 19 19 20 20 20 21 21 21 21 21 21 21 21 6 20 20 3 11 11 4 12 12 5 13 13 14 20 20 7 19 19 8 15 15 9 16 16 10 17 17 18 19 19 10 21 21 5 21 21 20 22 23 22 24 23 24 24 125.142 120.436 114.4208 121.1112 118.749 120.1397 118.2331 120.9556 120.811 119.3123 121.2519 119.4358 120.8295 124.1583 115.0122 125.1193 114.4235 120.4544 121.1237 118.722 120.1543 118.2138 120.9656 120.8205 119.3348 121.2359 119.4293 120.8163 124.1604 115.023 116.7103 117.8019 125.4313 116.7469 117.8401 125.3287 75.3634 107.7297 94.0254 106.7326 94.0077 92.2872 92.3618 90.4618 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A45 A46 A47 A48 A49 A50 A51 A52 A53 19 20 21 21 21 19 20 21 21 21 21 22 23 24 21 21 22 23 24 23 25 26 27 24 23 25 26 20 19 8 9 4 20 19 8 9 -1 -1 -1 -1 -1 -2 -2 -2 -2 169.3711 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 169.3888 180.6365 177.5212 177.5483 161.8332 196.9306 180.5865 180.7182 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 6 6 20 20 2 2 20 20 2 2 6 6 1 1 11 11 2 2 12 12 3 3 13 13 4 4 14 14 1 1 19 19 1 1 7 7 6 6 15 15 7 7 16 16 8 8 17 17 9 9 18 18 6 6 6 10 10 10 1 1 1 5 5 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 19 19 19 19 19 19 20 20 20 20 20 2 2 2 2 6 6 6 6 20 20 20 20 3 3 3 3 4 4 4 4 5 5 5 5 20 20 20 20 7 7 7 7 19 19 19 19 8 8 8 8 9 9 9 9 10 10 10 10 19 19 19 19 21 21 21 21 21 21 21 21 21 21 21 3 11 3 11 7 19 7 19 5 21 5 21 4 12 4 12 5 13 5 13 14 20 14 20 1 21 1 21 8 15 8 15 10 21 10 21 9 16 9 16 10 17 10 17 18 19 18 19 6 21 6 21 20 22 23 20 22 23 19 22 24 19 22 179.6924 -0.4398 0.0984 179.9661 -0.4443 -179.8327 179.1714 -0.2171 -0.4445 -177.2863 179.92 3.0783 0.1514 179.9554 -179.7145 0.0895 -0.0424 179.9006 -179.8467 0.0963 179.7374 -0.3394 -0.2067 179.7165 0.5763 177.153 -179.4965 -2.9198 -179.3782 0.5941 -0.0242 179.9481 179.8502 -2.7327 0.4305 177.8476 -0.2268 179.8963 179.8014 -0.0755 0.0617 -179.9695 179.9388 -0.0924 -179.8289 0.3816 0.2017 -179.5877 -0.62 -177.8159 179.5795 2.3837 3.2811 -99.9514 166.3505 -179.5508 77.2168 -16.4814 -3.4053 101.0806 -165.2385 -179.948 -75.4621 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3(BJ) -0.0763614190 PCM UFF Total charges None Matrix inversion Acetonitrile 35.688000 1.806874 0.000000 1.424105 0.000000 2.434862 1.371753 0.000000 2.784447 2.404838 1.430173 0.000000 2.372967 2.748712 2.414773 1.367674 0.000000 1.411132 2.516514 3.754351 4.192193 3.627278 0.000000 2.516122 3.050042 4.419431 5.197099 4.880742 1.423956 0.000000 3.754122 4.419427 5.786711 6.505338 6.057676 2.434842 1.371708 0.000000 4.192015 5.197210 6.505372 6.959744 6.244269 2.784260 2.404706 1.430346 0.000000 3.627706 4.881432 6.058218 6.244818 5.334105 2.373218 2.748865 2.415090 1.367544 0.000000 2.170516 1.090495 2.138478 3.404712 3.838907 2.767952 2.750352 4.082552 5.112574 5.088183 0.000000 3.430147 2.147473 1.091013 2.198668 3.406339 4.658115 5.106569 6.474152 7.335841 7.010475 2.480501 0.000000 3.874676 3.402972 2.203162 1.090796 2.127606 5.281068 6.277769 7.593209 8.043415 7.294032 4.323221 2.554910 0.000000 3.339769 3.838142 3.415095 2.141508 1.089844 4.457184 5.793266 6.884309 6.896307 5.841717 4.928056 4.325110 2.462315 0.000000 2.766890 2.749522 4.081881 5.111762 5.086876 2.170045 1.090445 2.138550 3.404710 3.839005 2.089503 4.566864 6.144264 6.097612 0.000000 4.657800 5.106420 6.474052 7.335692 7.009847 3.430129 2.147524 1.090998 2.198912 3.406605 4.567336 7.037455 8.410861 7.884152 2.480828 0.000000 5.280912 6.277849 7.593231 8.043442 7.293549 3.874504 3.402793 2.203158 1.090806 2.127428 6.144996 8.410985 9.124890 7.899749 4.323220 2.554975 0.000000 4.458031 5.794287 6.885230 6.897376 5.842350 3.340230 3.838300 3.415268 2.141247 1.089835 6.099107 7.885114 7.900751 6.175657 4.928162 4.325172 2.461861 0.000000 2.368417 3.726397 4.795054 4.879898 3.954079 1.406138 2.456542 2.845932 2.429095 1.381524 4.142963 5.797556 5.919848 4.500900 3.432386 3.936885 3.399986 2.090469 0.000000 1.405699 2.456066 2.845232 2.428829 1.381120 2.368014 3.725651 4.794628 4.879635 3.954514 3.432173 3.936202 3.399731 2.089997 4.141508 5.797008 5.919697 4.502078 2.573709 0.000000 3.028190 4.382920 4.946951 4.409447 3.114483 3.028594 4.383665 4.948677 4.411479 3.116830 5.194324 6.037729 5.238443 3.145588 5.194361 6.039509 5.240882 3.148953 2.105548 2.104853 0.000000 4.071166 5.291071 5.751695 5.140986 3.921282 4.081577 5.311545 5.787116 5.185550 3.962694 6.080282 6.791273 5.849137 3.782343 6.094421 6.829432 5.901375 3.831433 3.224372 3.203287 1.883557 0.000000 4.699071 6.105956 6.785200 6.272104 4.961599 4.269061 5.379618 5.497260 4.507574 3.169722 6.797336 7.872312 7.068145 4.841727 6.362074 6.536811 5.002072 2.565291 2.946558 3.964022 1.918765 2.741880 0.000000 4.264785 5.376547 5.496446 4.509643 3.171989 4.692390 6.097355 6.775764 6.262989 4.954430 6.358320 6.536391 5.006124 2.571400 6.788268 7.862064 7.058734 4.836310 3.957486 2.945063 1.917991 2.743032 2.723907 0.000000 4.989098 6.100045 6.494901 5.871704 4.750954 5.002799 6.128636 6.545162 5.934298 4.805712 6.853264 7.477380 6.490027 4.547497 6.873665 7.532902 6.565441 4.612600 4.215930 4.189835 3.060281 1.176794 3.670447 3.671928 0.000000 5.780760 7.192686 7.919783 7.425852 6.116568 5.206768 6.171764 6.070230 4.902265 3.685173 7.826265 9.002407 8.212536 5.958753 7.203139 7.040341 5.162908 2.815027 3.833385 5.117889 3.092716 3.697863 1.174687 3.675841 4.446748 0.000000 5.201473 6.168065 6.070297 4.906906 3.689949 5.771978 7.180694 7.906058 7.412606 6.106382 7.198074 7.041066 5.171268 2.826814 7.813650 8.987181 8.198374 5.950428 5.109579 3.832011 3.092001 3.699387 3.675576 1.174743 4.448886 4.453484 0.000000 0.3987376 0.3227433 0.2076195 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 75. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 344 344 344 344 344 MxSgAt= 27 MxSgA2= 27. 1 open 1 1 1 -914.870384512766 -914.870384513 1 -0.0000 8.549965126905e+02 -5.021896430006e+03 1.805099262105e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2684354560 LenX= 2684106849 LenY= 2683988072 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. -0.0000 Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111 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. Defaulting to unpruned grid for atomic number 75. 8278 words used for storage of precomputed grid. Two-electron integral symmetry not used. MDV= 2684354560 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 840000000 NMat= 81 IRICut= 202 DoRegI=T DoRafI=T ISym2E= 0 IDoP0=3 IntGTp=3. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 4.18D-14 1.19D-09 XBig12= 2.05D+03 2.45D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 4.18D-14 1.19D-09 XBig12= 2.98D+02 2.11D+00. 81 vectors produced by pass 2 Test12= 4.18D-14 1.19D-09 XBig12= 6.18D+00 2.87D-01. 81 vectors produced by pass 3 Test12= 4.18D-14 1.19D-09 XBig12= 5.86D-02 3.03D-02. 81 vectors produced by pass 4 Test12= 4.18D-14 1.19D-09 XBig12= 1.91D-04 1.34D-03. 81 vectors produced by pass 5 Test12= 4.18D-14 1.19D-09 XBig12= 3.50D-07 6.31D-05. 47 vectors produced by pass 6 Test12= 4.18D-14 1.19D-09 XBig12= 4.21D-10 1.73D-06. 3 vectors produced by pass 7 Test12= 4.18D-14 1.19D-09 XBig12= 4.57D-13 7.03D-08. 3 vectors produced by pass 8 Test12= 4.18D-14 1.19D-09 XBig12= 7.72D-16 2.69D-09. 1 vectors produced by pass 9 Test12= 4.18D-14 1.19D-09 XBig12= 1.78D-16 1.27D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 540 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 388.33 Bohr**3. 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73 74 75 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.3780 54.7782 83.0889 86.7950 87.4122 90.2821 95.5304 105.8643 163.4515 189.1319 224.2987 247.3887 284.7315 384.3039 421.9740 423.4509 424.6422 426.5067 470.8238 473.7226 505.3287 511.2227 530.4901 541.0802 558.6578 567.0256 581.9078 628.8962 636.8527 653.0573 668.0597 692.8220 728.9645 746.2862 765.7007 778.8226 835.1261 839.0889 952.2303 955.2202 964.2995 969.3000 969.5121 1011.2889 1032.0471 1038.2673 1049.8499 1110.9826 1145.2368 1154.2266 1162.6680 1243.2872 1287.8057 1315.7601 1325.1147 1384.5525 1439.8866 1450.5801 1491.3896 1499.1259 1556.3087 1563.1763 1638.7233 1643.2717 1864.5070 1869.6094 1974.1600 3182.1377 3184.9971 3192.8201 3196.5767 3203.7543 3208.5822 3215.0290 3215.8777 9.8653 9.3371 12.3319 5.1323 13.2088 15.4312 9.8375 3.5955 6.1515 6.4823 7.6119 5.2446 6.6147 7.3533 3.5710 6.6274 7.3315 2.9445 6.4826 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