Gaussian 16 GINC-KIMIK2197 ASOLE Title Card Required AM64L-G16RevA.03 17-Jul-2025 Gaussian 16 25-Dec-2016 AM64L-G16RevA.03 RB3LYP Gen FOpt #p opt freq b3lyp/gen EmpiricalDispersion=GD3BJ pseudo=read scrf=(solvent=acetonitrile,pcm) nosymm pop=(Orbitals=20) 462.36719999999985 -1 1 AuxInfo=1/0/N:3,8,4,9,2,7,5,10,1,6,20,19;28,29,30;22,25;23,26;24,27;21/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12);(2,3);;;;/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;1.2,2.1,3.1;3*1.1,2.1;/rA:30nC3C3C3C3C3C3C3C3C3C3HHHHHHHHNNReC2C2C2O1O1O1C3O1O1/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;s21;s28;s28;/rC:-2.2642,.2302,.0188;-.8475,.3356,-.0808;-.2261,1.5586,-.0822;-1.039,2.7306,.0226;-2.3968,2.5974,.1189;-2.9904,-.9797,.0222;-2.4176,-2.2792,-.0823;-3.2044,-3.4028,-.0831;-4.6207,-3.2367,.0292;-5.1414,-1.9764,.1315;-.2575,-.5785,-.1545;.8595,1.6364,-.1578;-.5965,3.7276,.0279;-3.0393,3.4735,.204;-1.3339,-2.3693,-.163;-2.763,-4.3972,-.1648;-5.2923,-4.0962,.0341;-6.2165,-1.8221,.2212;-4.3837,-.8212,.1271;-3.0592,1.3855,.1162;-5.136,1.133,.3472;-5.5143,1.4002,2.1729;-6.9466,.6239,-.0327;-5.5416,2.9571,-.0851;-5.764,1.5754,3.3095;-8.0371,.2647,-.281;-5.7407,4.08,-.3669;-5.1183,1.0832,-1.7021;-4.5006,2.0151,-2.3681;-5.7248,.1199,-2.3326;/R:/0/N:3,8,4,9,2,7,5,10,22,23,24,1,6,28,20,19,25,26,27,29,30,21/E:(1,2)(3,4)(5,6)(7,8)(9,10,11)(12,13)(15,16)(17,18,19)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2,11.2,12.3,13.3,14.3,17.1,18.1,19.1,20.1,21.1 g16 /mnt/data/applications/G16/g16/l1.exe "/scratch/Gau-105345.inp" -scrdir="/scratch/" nprocshared=24 mem=20GB chk=re-bpy-3co-COO_M1.chk #p opt freq b3lyp/gen EmpiricalDispersion=GD3BJ pseudo=read scrf=(solv 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=2201,71=1,72=2,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=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=2,16=1,17=8,25=1,30=1,70=2205,71=1,72=2,74=-5,82=7,124=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 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 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 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 12.0000000 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 0 0 0 -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 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /mnt/data/applications/G16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 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 21 22 23 24 28 28 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 28 25 26 27 29 30 1.4241 1.4111 1.4057 1.3717 1.0905 1.4302 1.091 1.3677 1.0908 1.0898 1.3811 1.424 1.4061 1.3717 1.0904 1.4304 1.091 1.3675 1.0908 1.0898 1.3815 2.1056 2.1048 1.8835 1.9188 1.918 2.05 1.1768 1.1747 1.1747 1.3013 1.3013 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 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 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 19 19 20 20 20 20 22 22 23 23 24 21 21 29 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 21 21 21 21 21 21 28 28 28 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 24 28 22 23 24 28 23 24 24 28 28 29 30 30 125.1411 120.4394 114.4184 121.11 118.7475 120.1424 118.2312 120.9584 120.8101 119.3154 121.2487 119.4359 120.8268 124.1593 115.0138 125.1183 114.4235 120.4554 121.1217 118.722 120.1563 118.2137 120.9674 120.8187 119.3359 121.233 119.4311 120.8133 124.1613 115.0251 116.7094 117.8005 125.4334 116.7426 117.8437 125.3294 75.3632 107.7433 94.0229 159.177 82.523 106.7126 160.2442 94.0061 83.3769 92.2933 92.3542 90.4692 78.6843 78.4404 119.8865 119.8865 120.2269 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 A54 A55 A56 A57 A58 A59 A60 A61 22 21 21 21 22 21 21 21 21 22 23 24 21 22 23 24 28 25 26 27 28 25 26 27 19 13 9 4 19 13 9 4 -1 -1 -1 -1 -2 -2 -2 -2 190.2663 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.3549 177.5054 177.5559 171.7223 179.2021 180.7133 179.2053 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 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 6 6 10 10 10 10 10 1 1 1 1 1 5 5 5 5 5 19 19 20 20 23 23 24 24 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 19 19 19 19 20 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 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 21 21 21 21 21 21 21 21 28 28 28 28 28 28 28 28 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 24 28 20 22 23 24 28 19 22 23 24 28 19 22 23 24 28 29 30 29 30 29 30 29 30 179.6966 -0.4312 0.1049 179.9771 -0.4368 -179.8249 179.1766 -0.2115 -0.4482 -177.2876 179.9185 3.0791 0.1479 179.9544 -179.7225 0.0839 -0.0446 179.9008 -179.8513 0.0941 179.7422 -0.3343 -0.2042 179.7193 0.5742 177.1484 -179.4983 -2.9241 -179.3734 0.6015 -0.0197 179.9552 179.8457 -2.742 0.4263 177.8386 -0.228 179.9058 179.7975 -0.0688 0.0596 -179.9753 179.926 -0.1088 -179.8208 0.384 0.2134 -179.5817 -0.6192 -177.8097 179.575 2.3845 3.2884 -99.9201 166.3748 64.3691 88.3576 -179.5488 77.2427 -16.4624 -118.4681 -94.4796 -3.4097 101.0945 -62.5679 -165.2349 -87.3784 -179.9497 -75.4455 120.8921 18.2251 96.0816 -126.0903 53.9097 -50.0555 129.9445 138.2614 -41.7386 45.4267 -134.5733 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 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 19 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00086 0.00406 0.00548 0.00988 0.01001 0.01220 0.01561 0.01684 0.01799 0.01935 0.01940 0.01975 0.01992 0.02097 0.02102 0.02175 0.02181 0.02228 0.02232 0.02265 0.02301 0.03847 0.04109 0.04382 0.05052 0.06811 0.08797 0.09067 0.09868 0.10238 0.11060 0.12377 0.13814 0.14950 0.15889 0.15994 0.16000 0.16000 0.16000 0.16001 0.16005 0.16076 0.16387 0.17767 0.18406 0.21189 0.21989 0.22045 0.22509 0.22621 0.24401 0.24521 0.24722 0.24918 0.24991 0.25208 0.26214 0.29921 0.34697 0.34702 0.34720 0.34724 0.34753 0.34761 0.34831 0.34837 0.37668 0.38398 0.40311 0.40479 0.41125 0.41322 0.45440 0.46405 0.47776 0.49687 0.49772 0.50567 0.54873 0.64293 0.66785 1.15392 1.18418 1.19325 -1.33028432e-08 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 R30 R31 R32 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 A55 A56 A57 A58 A59 A60 A61 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 2.65218 2.75254 2.58836 2.62240 2.05750 2.65258 2.06068 2.61549 2.06017 2.05601 2.56260 2.65236 2.58762 2.62224 2.05723 2.65256 2.06069 2.61552 2.06012 2.05624 2.56206 4.07348 4.07182 3.64587 3.61073 3.60999 4.46791 2.21343 2.21036 2.21029 2.36132 2.36133 2.16408 2.11678 2.00178 2.09353 2.09290 2.09671 2.06748 2.10401 2.11167 2.07875 2.11896 2.08548 2.11362 2.14761 2.02194 2.16436 2.00189 2.11648 2.09353 2.09259 2.09704 2.06773 2.10395 2.11149 2.07817 2.11913 2.08588 2.11388 2.14789 2.02140 2.06220 2.06239 2.15785 2.06188 2.06276 2.15748 1.29560 1.70847 1.68805 2.89908 1.44444 1.71870 2.88630 1.68851 1.43336 1.64226 1.63789 1.56757 1.49013 1.49351 2.00729 2.00623 2.26943 3.15291 3.17022 3.09667 3.09655 3.13371 3.08286 3.18121 3.10676 3.08806 -0.04310 -0.01611 3.13592 0.00732 -3.10210 3.11371 0.00429 0.02885 3.12262 -3.07860 0.01518 -0.00385 -3.13944 3.12729 -0.00831 0.01027 -3.13010 -3.13735 0.00547 3.13783 0.00302 -0.00496 -3.13978 -0.02250 -3.11348 3.12554 0.03456 -3.09069 0.04211 0.01671 -3.13367 3.07978 -0.02186 -0.03062 -3.13226 0.00479 3.14064 -3.12799 0.00786 -0.01156 3.12984 3.13581 -0.00598 -3.13765 -0.00291 0.00414 3.13888 0.02393 3.12322 -3.12418 -0.02490 0.02234 -1.66418 2.95918 0.90738 1.48529 -3.07694 1.51972 -0.14010 -2.19190 -1.61399 -0.01987 1.65321 -0.94652 -2.97320 -1.49739 3.07109 -1.53901 2.14444 0.11776 1.59357 -2.23079 0.88993 -0.92194 2.19878 2.35266 -0.80981 0.77884 -2.38362 -0.00001 0.00001 -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 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00002 -0.00001 0.00001 0.00001 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 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00002 -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 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 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0.00007 -0.00001 -0.00003 -0.00002 -0.00006 0.00005 0.00006 0.00001 -0.00007 -0.00001 0.00005 0.00018 -0.00010 -0.00007 0.00000 -0.00008 0.00001 0.00002 0.00003 0.00001 0.00002 0.00009 0.00005 0.00010 0.00006 -0.00000 -0.00001 -0.00001 -0.00002 -0.00000 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00000 0.00002 0.00002 0.00002 0.00002 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00002 0.00004 0.00003 -0.00003 -0.00007 -0.00007 -0.00011 0.00000 0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 0.00006 0.00011 0.00006 0.00010 0.00005 0.00003 0.00005 -0.00009 0.00010 -0.00000 -0.00002 0.00000 -0.00014 0.00005 -0.00001 -0.00011 -0.00006 -0.00013 -0.00008 -0.00002 -0.00012 -0.00007 -0.00014 -0.00009 -0.00008 -0.00004 -0.00007 -0.00003 -0.00007 -0.00003 -0.00005 -0.00001 2.65219 2.75256 2.58837 2.62240 2.05750 2.65259 2.06068 2.61548 2.06017 2.05601 2.56261 2.65236 2.58763 2.62224 2.05723 2.65257 2.06069 2.61552 2.06012 2.05624 2.56207 4.07347 4.07177 3.64591 3.61075 3.61001 4.46772 2.21342 2.21036 2.21029 2.36134 2.36136 2.16407 2.11679 2.00178 2.09353 2.09290 2.09671 2.06748 2.10403 2.11166 2.07875 2.11896 2.08548 2.11363 2.14761 2.02193 2.16435 2.00189 2.11648 2.09352 2.09259 2.09704 2.06773 2.10396 2.11148 2.07817 2.11912 2.08589 2.11389 2.14788 2.02139 2.06219 2.06237 2.15788 2.06187 2.06275 2.15750 1.29562 1.70837 1.68805 2.89921 1.44453 1.71869 2.88632 1.68854 1.43344 1.64225 1.63786 1.56755 1.49007 1.49356 2.00734 2.00624 2.26937 3.15290 3.17027 3.09684 3.09646 3.13363 3.08286 3.18113 3.10678 3.08808 -0.04307 -0.01610 3.13594 0.00741 -3.10205 3.11381 0.00435 0.02884 3.12261 -3.07861 0.01517 -0.00385 -3.13945 3.12728 -0.00832 0.01025 -3.13011 -3.13736 0.00546 3.13785 0.00304 -0.00495 -3.13976 -0.02251 -3.11349 3.12553 0.03456 -3.09070 0.04210 0.01674 -3.13365 3.07975 -0.02193 -0.03068 -3.13237 0.00480 3.14065 -3.12798 0.00788 -0.01156 3.12983 3.13579 -0.00600 -3.13767 -0.00293 0.00412 3.13886 0.02399 3.12332 -3.12413 -0.02479 0.02239 -1.66415 2.95924 0.90729 1.48540 -3.07694 1.51970 -0.14009 -2.19204 -1.61393 -0.01988 1.65310 -0.94658 -2.97333 -1.49747 3.07107 -1.53913 2.14437 0.11762 1.59348 -2.23087 0.88989 -0.92201 2.19875 2.35258 -0.80984 0.77879 -2.38364 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000004 0.000612 0.000126 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.777158e-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 R30 R31 R32 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 21 22 23 24 28 28 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 28 25 26 27 29 30 1.4035 1.4566 1.3697 1.3877 1.0888 1.4037 1.0905 1.3841 1.0902 1.088 1.3561 1.4036 1.3693 1.3876 1.0886 1.4037 1.0905 1.3841 1.0902 1.0881 1.3558 2.1556 2.1547 1.9293 1.9107 1.9103 2.3643 1.1713 1.1697 1.1696 1.2496 1.2496 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A45 A46 A47 A48 A49 A50 A51 A52 A53 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 19 19 20 20 20 20 22 22 23 23 24 21 21 29 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 21 21 21 21 21 21 28 28 28 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 24 28 22 23 24 28 23 24 24 28 28 29 30 30 123.9925 121.2828 114.6934 119.9504 119.9145 120.1324 118.458 120.5511 120.9899 119.1033 121.4077 119.4889 121.1013 123.0491 115.8485 124.0086 114.7 121.2653 119.9502 119.8964 120.1515 118.4722 120.5476 120.9794 119.0702 121.4174 119.5124 121.1164 123.0649 115.8176 118.1551 118.1663 123.6359 118.1369 118.1877 123.6142 74.2324 97.8879 96.7184 166.1052 82.7606 98.4743 165.3728 96.7442 82.1257 94.0945 93.8439 89.8153 85.378 85.5718 115.009 114.9486 130.029 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A54 A55 A56 A57 A58 A59 A60 22 21 21 21 22 21 21 21 22 23 24 21 22 23 28 25 26 27 28 25 26 19 13 9 4 19 13 9 -1 -1 -1 -1 -2 -2 -2 180.6484 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 181.6402 177.4259 177.4195 179.5482 176.6349 182.2698 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 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 6 6 10 10 10 10 10 1 1 1 1 1 5 5 5 5 5 19 19 20 20 23 23 24 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 19 19 19 19 20 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 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 21 21 21 21 21 21 21 21 28 28 28 28 28 28 28 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 24 28 20 22 23 24 28 19 22 23 24 28 19 22 23 24 28 29 30 29 30 29 30 29 176.9327 -2.4695 -0.923 179.6748 0.4194 -177.7373 178.4025 0.2458 1.6528 178.9132 -176.3905 0.8699 -0.2205 -179.8767 179.1804 -0.4759 0.5883 -179.3415 -179.757 0.3132 179.7845 0.1728 -0.2843 -179.896 -1.2889 -178.3893 179.0805 1.9802 -177.0835 2.4128 0.9573 -179.5463 176.4582 -1.2526 -1.7542 -179.465 0.2747 179.9455 -179.2204 0.4505 -0.6621 179.3265 179.6685 -0.3429 -179.7741 -0.1669 0.2371 179.8443 1.3711 178.9471 -179.0025 -1.4265 1.28 -95.3507 169.5487 51.9891 85.1011 -176.2957 87.0735 -8.027 -125.5866 -92.4746 -1.1383 94.7221 -54.2317 -170.3519 -85.7942 175.9607 -88.1789 122.8673 6.7471 91.3048 -127.8149 50.9891 -52.8232 125.9808 134.7974 -46.3987 44.6245 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 28 25 26 27 29 30 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. 28 6 No pseudopotential on this center. 29 8 No pseudopotential on this center. 30 8 No pseudopotential on this center. 0.10000e-02 0.10000e-05 F 43 520 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 30 30 30 1.00e+00 60 F Grimme-D3(BJ) -0.0874775158 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 0 0 0 0 0 0 0 0 462.36719999999985 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4.999404 3.762000 7.881007 9.035510 8.223886 5.933962 7.282041 7.124975 5.253867 2.872144 3.930726 5.185212 3.079128 3.774469 1.169673 3.641076 4.523651 0.000000 5.271680 6.252370 6.148522 4.996291 3.758784 5.850348 7.243970 7.963078 7.461765 6.128764 7.284633 7.123751 5.248716 2.866019 7.888386 9.046273 8.235033 5.940433 5.190512 3.930828 3.078813 3.765031 3.641062 1.169634 4.511531 4.407482 0.000000 3.559113 4.651007 5.161721 4.734971 3.680368 3.570007 4.672690 5.196577 4.776090 3.716050 5.368031 6.150985 5.492002 3.775095 5.384546 6.188556 5.538579 3.811603 2.992005 2.972693 2.364315 4.293524 2.917663 2.922648 5.462754 3.696109 3.705328 0.000000 3.823552 4.646610 4.838025 4.245385 3.351100 4.244166 5.356378 6.079757 5.851241 4.854130 5.452597 5.746853 4.823440 3.335205 5.885194 7.036510 6.672497 5.034501 3.961540 3.108586 3.106338 4.952626 3.930471 3.061910 6.096568 4.729840 3.531770 1.249556 0.000000 4.206512 5.304189 6.018198 5.792100 4.807535 3.806601 4.639644 4.851799 4.276001 3.379435 5.834166 6.969646 6.610004 4.995348 5.437494 5.763480 4.866489 3.377178 3.109567 3.926944 3.105434 4.952401 3.070520 3.946434 6.096799 3.540447 4.754186 1.249562 2.265238 0.000000 0.3117761 0.2667468 0.2038529 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= 389 389 389 389 389 MxSgAt= 30 MxSgA2= 30. 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= 389 389 389 389 389 MxSgAt= 30 MxSgA2= 30. 1 1.30856169e+01 -4.08998573e+00 2.87513913e+00 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 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 7 7 75 6 6 6 8 8 8 6 8 8 0.009515499 0.045071228 -0.000527949 -0.013820194 -0.012252432 -0.000277882 -0.006958563 0.020869557 0.001453730 0.018797282 -0.012791555 -0.002755830 -0.021445613 -0.012483184 -0.002628230 -0.035140180 -0.029661964 -0.000438976 0.004318580 0.018063570 -0.000374307 -0.021793768 -0.003794427 0.001597530 0.020259998 -0.010522193 -0.002967215 0.000393316 0.024827288 -0.002731166 -0.000267411 0.000609778 -0.000171869 -0.000639624 0.000105990 0.000119372 0.000226809 -0.000726591 0.000207037 0.000331570 -0.001282033 0.000107023 -0.000711164 -0.000026385 -0.000165682 -0.000403734 0.000511747 0.000171678 0.000745847 0.000138624 0.000281270 0.001412074 0.000299770 0.000125386 0.025024326 -0.028308553 0.015934960 0.037359280 -0.008446103 0.016167389 -0.014366715 0.008508135 -0.016945479 0.006593478 -0.003403786 0.045474707 -0.030566480 -0.010709810 0.009223426 -0.005119660 0.031915870 0.009106752 -0.005332773 0.003312096 -0.003162116 0.021950763 0.008491444 0.002784048 0.002948524 -0.022989625 0.002893391 0.008486431 -0.007338192 -0.121348953 -0.014020826 -0.019174207 0.024755604 0.012222929 0.021185944 0.024092351 0.121348953 0.019701732 (Enter /mnt/data/applications/G16/g16/l716.exe) Closed 1 1 1 -1103.47532830702 -1103.47532884751 -0.000000540495 -1103.47532883863 0.000000008883 -1103.47532885703 -0.000000018400 -1103.47532885796 -0.000000000929 -1103.47532885908 -0.000000001121 -1103.47532885909 -0.000000000011 -1103.47532885910 -0.000000000011 -1103.47532886 8 1.042635556980e+03 -6.390053337735e+03 2.336676759799e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2684354560 LenX= 2684039415 LenY= 2683887653 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G16/g16/l716.exe) PT59677.200S Thu Jul 17 19:11:53 2025 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 23 24 25 26 27 28 29 30 C C C C C C C C C C H H H H H H H H N N Re C C C O O O C O O 0.182116 0.006009 0.086859 -0.001920 0.177077 0.180711 0.006531 0.086011 -0.001587 0.176706 -0.001407 0.001616 0.001757 0.028268 -0.001471 0.001316 0.001621 0.027553 -0.392829 -0.390184 0.558805 -0.185439 -0.110126 -0.112651 -0.178657 -0.141906 -0.142047 0.041951 -0.452637 -0.452045 -1.00000 -14.37345 -14.37340 -10.26180 -10.26066 -10.26061 -10.24308 -10.24274 -10.23370 -10.23342 -10.23230 -10.21052 -10.21029 -10.20990 -10.20975 -10.20492 -10.20475 -3.19274 -1.79376 -1.78869 -1.78352 -1.08465 -1.08416 -1.08227 -0.98850 -0.97918 -0.95184 -0.90793 -0.82050 -0.81187 -0.80939 -0.75388 -0.67067 -0.66084 -0.62589 -0.61554 -0.56723 -0.54250 -0.53323 -0.53186 -0.51246 -0.51160 -0.49037 -0.47573 -0.46312 -0.45665 -0.45139 -0.44321 -0.44178 -0.43748 -0.42564 -0.42499 -0.42126 -0.42034 -0.41573 -0.40933 -0.40384 -0.40274 -0.40079 -0.39930 -0.37970 -0.37346 -0.37333 -0.36029 -0.35488 -0.33299 -0.32087 -0.31225 -0.30429 -0.30112 -0.25004 -0.22281 -0.21580 -0.21557 -0.20862 -0.19405 -0.13983 -0.07303 -0.03915 -0.03547 -0.00447 0.00553 0.01689 0.02555 0.03611 0.03784 0.05062 0.05504 0.06177 0.06361 0.07265 0.08775 0.09715 0.10963 0.11139 0.11434 0.12044 0.12476 0.12713 0.14031 0.16179 0.17193 0.17374 0.19560 0.21493 0.23281 0.25518 0.26729 0.27978 0.28451 0.30443 0.31288 0.32849 0.34868 0.35618 0.36064 0.36319 0.38185 0.38669 0.40101 0.40320 0.42518 0.43756 0.44184 0.44380 0.45716 0.46379 0.46956 0.47982 0.48386 0.48835 0.48919 0.49273 0.50088 0.51609 0.52240 0.52453 0.53734 0.54356 0.54447 0.55440 0.56293 0.57269 0.58444 0.59507 0.59937 0.60235 0.61842 0.62427 0.63154 0.63815 0.64569 0.65063 0.65193 0.65522 0.66509 0.67480 0.68170 0.68974 0.69728 0.69786 0.70308 0.70836 0.72166 0.72825 0.73750 0.74231 0.77518 0.78308 0.78653 0.78760 0.82333 0.82927 0.85028 0.85281 0.87426 0.87475 0.89234 0.89636 0.89886 0.90865 0.91961 0.92129 0.92829 0.93557 0.94601 0.94919 0.95650 0.96732 0.97583 0.98528 1.00082 1.00811 1.01414 1.01695 1.03481 1.03674 1.04348 1.05777 1.06538 1.06631 1.06972 1.07071 1.08026 1.08475 1.09258 1.10272 1.10792 1.11682 1.11751 1.13213 1.13931 1.14597 1.16462 1.16808 1.18333 1.19116 1.19729 1.21856 1.22328 1.24409 1.24503 1.27022 1.28644 1.29799 1.29987 1.33292 1.34671 1.36892 1.37750 1.38027 1.40569 1.41841 1.42937 1.43840 1.44339 1.46143 1.47023 1.47598 1.49946 1.50576 1.51229 1.52294 1.54532 1.55837 1.56923 1.57048 1.58739 1.60012 1.61162 1.61476 1.62301 1.62697 1.63441 1.66436 1.66615 1.67076 1.69116 1.69885 1.70261 1.70949 1.72150 1.73457 1.74163 1.74882 1.76430 1.78148 1.78501 1.81026 1.81411 1.81708 1.83265 1.83630 1.84691 1.85180 1.87327 1.87871 1.89362 1.90402 1.90548 1.92458 1.92622 1.93667 1.94264 1.95403 1.96194 1.97901 1.99627 2.00175 2.00600 2.00957 2.01717 2.02713 2.03810 2.05690 2.06579 2.09833 2.12388 2.14143 2.16927 2.18688 2.20979 2.26224 2.26955 2.29049 2.32463 2.33256 2.35874 2.36525 2.37970 2.38120 2.38538 2.39561 2.39918 2.43140 2.44191 2.48720 2.49901 2.50564 2.52289 2.62612 2.62739 2.63062 2.63132 2.64086 2.64509 2.65023 2.65761 2.68257 2.70611 2.71940 2.72341 2.72754 2.76086 2.78314 2.79190 2.82423 2.84642 2.88192 2.91629 2.98084 3.07483 3.09722 3.10128 3.10655 3.11528 3.11746 3.12329 3.12453 3.25833 3.39186 3.44521 3.46519 3.50686 3.51612 3.51826 3.56911 3.57673 24.50295 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 23 24 25 26 27 28 29 30 C C C C C C C C C C H H H H H H H H N N Re C C C O O O C O O 0.183164 0.000638 0.087023 -0.004010 0.171857 0.183933 0.000828 0.087494 -0.003952 0.171194 -0.003140 -0.001713 -0.001500 0.026233 -0.003029 -0.001471 -0.001299 0.026761 -0.356751 -0.358037 0.424573 -0.192411 -0.159114 -0.157845 -0.158968 -0.156579 -0.156733 0.131969 -0.389511 -0.389605 -1.00000 1.30230204e+01 -4.15189390e+00 2.89369208e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 33.1012 -10.5531 7.3550 35.5127 -336.1311 -146.6663 -187.5306 58.0216 -36.3091 7.2194 -112.6884 76.7764 35.9120 58.0216 -36.3091 7.2194 2991.4487 -354.8871 41.2426 676.8310 -390.5160 181.3085 820.4597 -126.2755 22.1304 -25.3833 -26142.1845 -3382.3281 -1682.9685 2820.4327 -918.4846 1764.8378 65.8614 -138.1358 16.0780 -4118.2299 -4417.0321 -897.3418 70.6821 -87.1462 570.1811 0 -1103.4753289 2.569E-9 9.46E-6 -83.7810801,57.0813553,26.6997248,43.137672,-26.9949538,5.3674441 C01 [X(C14H8N2O5Re1)] 5.1092854 -3.0921812 2.8072277 0.000012553 0.000015475 -0.000001795 -0.000009292 -0.000006816 -0.000000888 -0.000000150 0.000007970 0.000003298 0.000001247 -0.000002258 0.000008000 0.000001660 -0.000001494 0.000004687 -0.000009918 -0.000015434 -0.000007176 0.000004752 0.000011875 -0.000005705 -0.000006416 -0.000002639 -0.000010988 0.000006087 -0.000003240 -0.000008490 0.000003196 0.000001926 -0.000007328 0.000001753 0.000002640 -0.000002958 -0.000000866 0.000002007 0.000002206 -0.000001629 0.000001332 0.000008808 -0.000001607 -0.000000057 0.000011423 0.000000208 -0.000001329 -0.000007919 0.000001598 0.000000612 -0.000014821 0.000001673 -0.000000617 -0.000013622 0.000000291 -0.000001081 -0.000004960 -0.000000512 -0.000006975 0.000008746 -0.000002486 -0.000003762 0.000014424 0.000011697 0.000010228 -0.000032128 0.000001731 -0.000011295 0.000021394 0.000021052 -0.000009474 -0.000005063 -0.000014713 -0.000015178 0.000008084 0.000003271 -0.000011939 -0.000009438 -0.000013703 0.000003249 0.000003332 0.000003188 0.000009404 0.000013809 -0.000010480 0.000012652 0.000034217 -0.000000154 0.000011321 -0.000004069 -0.000004031 0.000002897 -0.000005080 462.36719999999985 AuxInfo=1/0/N:3,8,4,9,2,7,5,10,1,6,20,19;28,29,30;22,25;23,26;24,27;21/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12);(2,3);;;;/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;1.2,2.1,3.1;3*1.1,2.1;/rA:30nC3C3C3C3C3C3C3C3C3C3HHHHHHHHNNReC2C2C2O1O1O1C3O1O1/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;s21;s28;s28;/rC:-2.2782,.2624,.093;-.8816,.3385,-.0231;-.2583,1.5767,-.0881;-1.0561,2.7306,-.0398;-2.4281,2.5957,.0828;-3.0276,-.9865,.1037;-2.4381,-2.2567,.0077;-3.2375,-3.3901,-.0346;-4.6309,-3.2284,.0149;-5.1566,-1.9522,.1176;-.2903,-.5744,-.0717;.826,1.6472,-.1804;-.6179,3.7271,-.0979;-3.0768,3.468,.1269;-1.3545,-2.3496,-.0418;-2.7898,-4.3816,-.11;-5.3042,-4.0848,-.026;-6.2315,-1.7886,.1621;-4.3869,-.8377,.1768;-3.0487,1.3927,.163;-5.1862,1.1602,.3039;-5.3567,1.2556,2.2233;-7.0166,.6866,.0277;-5.6296,3.0002,.0444;-5.5196,1.3487,3.3795;-8.116,.3503,-.1879;-5.8507,4.131,-.1565;-5.0042,1.0614,-2.0513;-4.3859,2.0133,-2.5738;-5.5211,.0531,-2.5781;/R:/0/N:3,8,4,9,2,7,5,10,22,23,24,1,6,28,20,19,25,26,27,29,30,21/E:(1,2)(3,4)(5,6)(7,8)(9,10,11)(12,13)(15,16)(17,18,19)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2,11.2,12.3,13.3,14.3,17.1,18.1,19.1,20.1,21.1 Gaussian 16 GINC-KIMIK2197 ASOLE Title Card Required AM64L-G16RevA.03 RB3LYP Gen Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/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 0 0 0 462.36719999999985 AuxInfo=1/0/N:3,8,4,9,2,7,5,10,1,6,20,19;28,29,30;22,25;23,26;24,27;21/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12);(2,3);;;;/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;1.2,2.1,3.1;3*1.1,2.1;/rA:30nC3C3C3C3C3C3C3C3C3C3HHHHHHHHNNReC2C2C2O1O1O1C3O1O1/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;s21;s28;s28;/rC:-2.2782,.2624,.093;-.8816,.3385,-.0231;-.2583,1.5767,-.0881;-1.0561,2.7306,-.0398;-2.4281,2.5957,.0828;-3.0276,-.9865,.1037;-2.4381,-2.2567,.0077;-3.2375,-3.3901,-.0346;-4.6309,-3.2284,.0149;-5.1566,-1.9522,.1176;-.2903,-.5744,-.0717;.826,1.6472,-.1804;-.6179,3.7271,-.0979;-3.0768,3.468,.1269;-1.3545,-2.3496,-.0418;-2.7898,-4.3816,-.11;-5.3042,-4.0848,-.026;-6.2315,-1.7886,.1621;-4.3869,-.8377,.1768;-3.0487,1.3927,.163;-5.1862,1.1602,.3039;-5.3567,1.2556,2.2233;-7.0166,.6866,.0277;-5.6296,3.0002,.0444;-5.5196,1.3487,3.3795;-8.116,.3503,-.1879;-5.8507,4.131,-.1565;-5.0042,1.0614,-2.0513;-4.3859,2.0133,-2.5738;-5.5211,.0531,-2.5781;/R:/0/N:3,8,4,9,2,7,5,10,22,23,24,1,6,28,20,19,25,26,27,29,30,21/E:(1,2)(3,4)(5,6)(7,8)(9,10,11)(12,13)(15,16)(17,18,19)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2,11.2,12.3,13.3,14.3,17.1,18.1,19.1,20.1,21.1 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 28 29 30 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 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 12.0000000 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 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 3.6000000 5.6000000 5.6000000 (Enter /mnt/data/applications/G16/g16/l101.exe) Structure from the checkpoint file: "re-bpy-3co-COO_M1.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 R30 R31 R32 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 21 22 23 24 28 28 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 28 25 26 27 29 30 1.4035 1.4566 1.3697 1.3877 1.0888 1.4037 1.0905 1.3841 1.0902 1.088 1.3561 1.4036 1.3693 1.3876 1.0886 1.4037 1.0905 1.3841 1.0902 1.0881 1.3558 2.1556 2.1547 1.9293 1.9107 1.9103 2.3643 1.1713 1.1697 1.1696 1.2496 1.2496 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A49 A50 A51 A52 A53 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 19 19 20 20 20 20 22 22 23 23 24 21 21 29 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 21 21 21 21 21 21 28 28 28 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 24 28 22 23 24 28 23 24 24 28 28 29 30 30 123.9925 121.2828 114.6934 119.9504 119.9145 120.1324 118.458 120.5511 120.9899 119.1033 121.4077 119.4889 121.1013 123.0491 115.8485 124.0086 114.7 121.2653 119.9502 119.8964 120.1515 118.4722 120.5476 120.9794 119.0702 121.4174 119.5124 121.1164 123.0649 115.8176 118.1551 118.1663 123.6359 118.1369 118.1877 123.6142 74.2324 97.8879 96.7184 166.1052 82.7606 98.4743 165.3728 96.7442 82.1257 94.0945 93.8439 89.8153 85.378 85.5718 115.009 114.9486 130.029 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A54 A55 A56 A57 A58 A59 A60 A61 22 21 21 21 22 21 21 21 21 22 23 24 21 22 23 24 28 25 26 27 28 25 26 27 19 13 9 4 19 13 9 4 -1 -1 -1 -1 -2 -2 -2 -2 180.6484 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 181.6402 177.4259 177.4195 179.5482 176.6349 182.2698 178.0044 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 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 6 6 10 10 10 10 10 1 1 1 1 1 5 5 5 5 5 19 19 20 20 23 23 24 24 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 19 19 19 19 20 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 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 21 21 21 21 21 21 21 21 28 28 28 28 28 28 28 28 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 24 28 20 22 23 24 28 19 22 23 24 28 19 22 23 24 28 29 30 29 30 29 30 29 30 176.9327 -2.4695 -0.923 179.6748 0.4194 -177.7373 178.4025 0.2458 1.6528 178.9132 -176.3905 0.8699 -0.2205 -179.8767 179.1804 -0.4759 0.5883 -179.3415 -179.757 0.3132 179.7845 0.1728 -0.2843 -179.896 -1.2889 -178.3893 179.0805 1.9802 -177.0835 2.4128 0.9573 -179.5463 176.4582 -1.2526 -1.7542 -179.465 0.2747 179.9455 -179.2204 0.4505 -0.6621 179.3265 179.6685 -0.3429 -179.7741 -0.1669 0.2371 179.8443 1.3711 178.9471 -179.0025 -1.4265 1.28 -95.3507 169.5487 51.9891 85.1011 -176.2957 87.0735 -8.027 -125.5866 -92.4746 -1.1383 94.7221 -54.2317 -170.3519 -85.7942 175.9607 -88.1789 122.8673 6.7471 91.3048 -127.8149 50.9891 -52.8232 125.9808 134.7974 -46.3987 44.6245 -136.5716 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00093 0.00280 0.00374 0.00672 0.00685 0.01052 0.01178 0.01485 0.01593 0.01736 0.01759 0.02043 0.02144 0.02207 0.02269 0.02308 0.02353 0.02402 0.02729 0.02731 0.02807 0.02812 0.02869 0.03087 0.03611 0.03943 0.04548 0.05347 0.07028 0.08024 0.08530 0.10340 0.10495 0.10551 0.10846 0.11623 0.11639 0.11957 0.11985 0.12751 0.12890 0.12957 0.13330 0.13628 0.14258 0.14377 0.16282 0.17630 0.19081 0.19298 0.19605 0.19814 0.21725 0.21917 0.22339 0.23148 0.25120 0.27474 0.28186 0.28194 0.32001 0.36150 0.36252 0.36394 0.36477 0.36561 0.36857 0.36882 0.37065 0.37998 0.41980 0.42572 0.44550 0.45764 0.45897 0.47934 0.48181 0.52849 0.53133 0.54386 0.72676 0.95082 0.96271 1.01282 Angle between quadratic step and forces= 66.37 degrees. 1 2 0.00039738 0.00000019 0.00000014 0.00000004 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 R30 R31 R32 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 A55 A56 A57 A58 A59 A60 A61 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 2.65218 2.75254 2.58836 2.62240 2.05750 2.65258 2.06068 2.61549 2.06017 2.05601 2.56260 2.65236 2.58762 2.62224 2.05723 2.65256 2.06069 2.61552 2.06012 2.05624 2.56206 4.07348 4.07182 3.64587 3.61073 3.60999 4.46791 2.21343 2.21036 2.21029 2.36132 2.36133 2.16408 2.11678 2.00178 2.09353 2.09290 2.09671 2.06748 2.10401 2.11167 2.07875 2.11896 2.08548 2.11362 2.14761 2.02194 2.16436 2.00189 2.11648 2.09353 2.09259 2.09704 2.06773 2.10395 2.11149 2.07817 2.11913 2.08588 2.11388 2.14789 2.02140 2.06220 2.06239 2.15785 2.06188 2.06276 2.15748 1.29560 1.70847 1.68805 2.89908 1.44444 1.71870 2.88630 1.68851 1.43336 1.64226 1.63789 1.56757 1.49013 1.49351 2.00729 2.00623 2.26943 3.15291 3.17022 3.09667 3.09655 3.13371 3.08286 3.18121 3.10676 3.08806 -0.04310 -0.01611 3.13592 0.00732 -3.10210 3.11371 0.00429 0.02885 3.12262 -3.07860 0.01518 -0.00385 -3.13944 3.12729 -0.00831 0.01027 -3.13010 -3.13735 0.00547 3.13783 0.00302 -0.00496 -3.13978 -0.02250 -3.11348 3.12554 0.03456 -3.09069 0.04211 0.01671 -3.13367 3.07978 -0.02186 -0.03062 -3.13226 0.00479 3.14064 -3.12799 0.00786 -0.01156 3.12984 3.13581 -0.00598 -3.13765 -0.00291 0.00414 3.13888 0.02393 3.12322 -3.12418 -0.02490 0.02234 -1.66418 2.95918 0.90738 1.48529 -3.07694 1.51972 -0.14010 -2.19190 -1.61399 -0.01987 1.65321 -0.94652 -2.97320 -1.49739 3.07109 -1.53901 2.14444 0.11776 1.59357 -2.23079 0.88993 -0.92194 2.19878 2.35266 -0.80981 0.77884 -2.38362 -0.00001 0.00001 -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 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00002 -0.00001 0.00001 0.00001 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 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00002 -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 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 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 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00009 -0.00002 0.00003 -0.00000 -0.00003 -0.00000 0.00002 -0.00000 0.00000 -0.00002 -0.00003 -0.00005 0.00003 -0.00000 -0.00004 0.00000 0.00003 -0.00000 0.00000 -0.00005 0.00014 0.00005 0.00012 -0.00002 -0.00003 -0.00083 -0.00003 0.00001 0.00001 0.00009 0.00009 -0.00002 0.00002 0.00001 -0.00001 0.00003 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00004 -0.00002 0.00002 -0.00001 -0.00000 -0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00003 -0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00046 0.00007 0.00036 0.00031 -0.00013 0.00002 0.00008 0.00016 0.00009 0.00003 -0.00005 -0.00015 0.00013 0.00015 0.00008 -0.00023 -0.00015 0.00006 0.00018 -0.00008 -0.00008 0.00008 -0.00002 0.00011 0.00001 0.00001 -0.00000 -0.00000 0.00018 0.00010 0.00020 0.00011 0.00000 -0.00004 -0.00001 -0.00006 0.00001 0.00002 0.00001 0.00002 -0.00001 0.00001 -0.00002 0.00000 -0.00002 0.00001 -0.00005 -0.00001 -0.00001 0.00004 0.00003 0.00007 -0.00002 -0.00002 0.00007 0.00007 -0.00001 -0.00012 -0.00009 -0.00020 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00004 -0.00001 -0.00003 0.00002 -0.00000 0.00004 0.00002 0.00006 0.00017 0.00003 0.00015 0.00007 0.00008 0.00003 -0.00086 0.00016 -0.00005 -0.00004 -0.00008 -0.00097 0.00004 -0.00000 -0.00045 -0.00029 -0.00042 -0.00028 -0.00005 -0.00049 -0.00034 -0.00047 -0.00033 -0.00042 -0.00041 -0.00048 -0.00046 -0.00049 -0.00047 -0.00044 -0.00042 -0.00004 0.00009 -0.00002 0.00003 -0.00000 -0.00003 -0.00000 0.00002 -0.00000 0.00000 -0.00002 -0.00003 -0.00005 0.00003 -0.00000 -0.00004 0.00000 0.00003 -0.00000 0.00000 -0.00005 0.00014 0.00005 0.00012 -0.00002 -0.00003 -0.00083 -0.00003 0.00001 0.00001 0.00009 0.00009 -0.00002 0.00002 0.00001 -0.00001 0.00003 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00004 -0.00002 0.00002 -0.00001 -0.00000 -0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00003 -0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00046 0.00007 0.00036 0.00031 -0.00013 0.00002 0.00008 0.00016 0.00009 0.00003 -0.00005 -0.00015 0.00013 0.00015 0.00008 -0.00023 -0.00015 0.00006 0.00018 -0.00008 -0.00008 0.00008 -0.00002 0.00011 0.00001 0.00001 -0.00000 -0.00000 0.00018 0.00010 0.00020 0.00011 0.00000 -0.00004 -0.00001 -0.00006 0.00001 0.00002 0.00001 0.00002 -0.00001 0.00001 -0.00002 0.00000 -0.00002 0.00001 -0.00005 -0.00001 -0.00001 0.00004 0.00003 0.00007 -0.00002 -0.00002 0.00007 0.00007 -0.00001 -0.00012 -0.00009 -0.00020 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00004 -0.00001 -0.00003 0.00002 -0.00000 0.00004 0.00002 0.00006 0.00017 0.00003 0.00015 0.00007 0.00008 0.00003 -0.00086 0.00016 -0.00005 -0.00004 -0.00008 -0.00097 0.00004 -0.00000 -0.00045 -0.00029 -0.00042 -0.00028 -0.00005 -0.00049 -0.00034 -0.00047 -0.00033 -0.00042 -0.00041 -0.00048 -0.00046 -0.00049 -0.00047 -0.00043 -0.00042 2.65215 2.75263 2.58834 2.62243 2.05749 2.65255 2.06068 2.61550 2.06017 2.05601 2.56258 2.65233 2.58757 2.62227 2.05723 2.65253 2.06069 2.61555 2.06012 2.05624 2.56202 4.07362 4.07187 3.64598 3.61071 3.60996 4.46707 2.21341 2.21037 2.21030 2.36141 2.36142 2.16405 2.11680 2.00178 2.09352 2.09293 2.09669 2.06748 2.10401 2.11168 2.07875 2.11897 2.08547 2.11362 2.14761 2.02194 2.16434 2.00190 2.11648 2.09350 2.09263 2.09702 2.06775 2.10394 2.11149 2.07815 2.11914 2.08589 2.11389 2.14787 2.02140 2.06222 2.06237 2.15784 2.06188 2.06277 2.15747 1.29559 1.70801 1.68813 2.89944 1.44475 1.71858 2.88632 1.68858 1.43353 1.64235 1.63791 1.56752 1.48998 1.49364 2.00744 2.00631 2.26921 3.15276 3.17028 3.09685 3.09647 3.13363 3.08295 3.18119 3.10687 3.08807 -0.04309 -0.01611 3.13591 0.00750 -3.10200 3.11391 0.00440 0.02885 3.12258 -3.07860 0.01513 -0.00384 -3.13942 3.12729 -0.00829 0.01026 -3.13009 -3.13737 0.00547 3.13781 0.00303 -0.00501 -3.13979 -0.02250 -3.11344 3.12557 0.03463 -3.09072 0.04209 0.01677 -3.13360 3.07977 -0.02198 -0.03071 -3.13245 0.00479 3.14063 -3.12800 0.00784 -0.01158 3.12980 3.13579 -0.00602 -3.13763 -0.00292 0.00418 3.13889 0.02399 3.12339 -3.12415 -0.02475 0.02241 -1.66411 2.95922 0.90652 1.48545 -3.07699 1.51968 -0.14018 -2.19287 -1.61395 -0.01987 1.65277 -0.94681 -2.97362 -1.49767 3.07104 -1.53951 2.14410 0.11729 1.59324 -2.23121 0.88952 -0.92242 2.19832 2.35217 -0.81028 0.77841 -2.38404 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000004 0.002257 0.000398 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.908324e-08 Grimme-D3(BJ) -0.0856720315 PCM UFF Total charges None Matrix inversion Acetonitrile 35.688000 1.806874 0.000000 1.403475 0.000000 2.416650 1.387714 0.000000 2.757340 2.398438 1.403687 0.000000 2.338126 2.738188 2.403296 1.384057 0.000000 1.456580 2.525314 3.778370 4.210029 3.632138 0.000000 2.525582 3.026291 4.410774 5.175363 4.852963 1.403566 0.000000 3.778527 4.410529 5.791982 6.497752 6.041420 2.416652 1.387629 0.000000 4.210353 5.175097 6.497628 6.949209 6.227143 2.757597 2.398534 1.403676 0.000000 3.631815 4.852066 6.040574 6.226303 5.303693 2.337772 2.737754 2.402894 1.384075 0.000000 2.163172 1.088781 2.151314 3.392636 3.826695 2.773778 2.729375 4.076247 5.088495 5.061180 0.000000 3.410048 2.157143 1.090467 2.176167 3.399718 4.676278 5.092089 6.473571 7.320335 6.988245 2.488588 0.000000 3.846721 3.399645 2.180324 1.090196 2.142350 5.297741 6.255371 7.584251 8.030964 7.273290 4.313996 2.533291 0.000000 3.303766 3.825598 3.401147 2.157555 1.087996 4.454902 5.761447 6.861903 6.875305 5.805515 4.913791 4.317632 2.482783 0.000000 2.773796 2.729461 4.076677 5.088902 5.062025 2.162944 1.088640 2.151323 3.392685 3.826121 2.070023 4.555001 6.121437 6.069552 0.000000 4.676481 5.091947 6.473748 7.320717 6.989309 3.410046 2.157033 1.090472 2.176051 3.399363 4.554549 7.030262 8.394517 7.858413 2.488688 0.000000 5.298051 6.255027 7.584045 8.030954 7.274174 3.846952 3.399725 2.180394 1.090170 2.142595 6.120880 8.393995 9.110074 7.875935 4.314081 2.533257 0.000000 4.454167 5.760185 6.860511 6.873733 5.804683 3.303214 3.825263 3.401060 2.157828 1.088113 6.068513 7.856819 7.874226 6.130695 4.913307 4.317675 2.483481 0.000000 2.379815 3.702701 4.790015 4.886001 3.953932 1.369311 2.416603 2.807261 2.408615 1.355786 4.112564 5.785823 5.926026 4.500838 3.395401 3.897718 3.380364 2.075357 0.000000 1.369700 2.417068 2.807772 2.408666 1.356069 2.380050 3.703333 4.790567 4.886670 3.953875 3.396102 3.898229 3.380351 2.075857 4.113005 5.786488 5.926720 4.500048 2.600985 0.000000 3.050746 4.394511 4.961038 4.431952 3.117192 3.050931 4.394898 4.961597 4.433021 3.118075 5.207722 6.051325 5.255518 3.131606 5.207698 6.051899 5.256729 3.131814 2.155595 2.154715 0.000000 3.873205 5.090535 5.607119 5.078617 3.867074 3.865800 5.075743 5.583124 5.050703 3.842330 5.855304 6.645057 5.826908 3.806257 5.843376 6.618958 5.794987 3.778988 3.083875 3.096815 1.929309 0.000000 4.757778 6.145055 6.817673 6.301594 4.970133 4.326323 5.442990 5.559233 4.584619 3.229652 6.844239 7.903946 7.085515 4.823698 6.425135 6.600845 5.069688 2.600253 3.043209 4.032477 1.910717 2.810605 0.000000 4.327734 5.443532 5.558329 4.582219 3.227178 4.761040 6.149903 6.823764 6.308171 4.975388 6.426442 6.599673 5.066190 2.596601 6.848607 7.910635 7.092810 4.827904 4.036174 3.042848 1.910324 2.804590 2.697526 0.000000 4.742122 5.840275 6.305398 5.789989 4.688325 4.732228 5.819220 6.270540 5.749731 4.654778 6.554003 7.282070 6.463435 4.586722 6.536808 7.243197 6.416097 4.549785 4.039821 4.056201 3.099318 1.171298 3.730067 3.723213 0.000000 5.845157 7.236228 7.953433 7.451790 6.121017 5.269105 6.250864 6.149318 4.999404 3.762000 7.881007 9.035510 8.223886 5.933962 7.282041 7.124975 5.253867 2.872144 3.930726 5.185212 3.079128 3.774469 1.169673 3.641076 4.523651 0.000000 5.271680 6.252370 6.148522 4.996291 3.758784 5.850348 7.243970 7.963078 7.461765 6.128764 7.284633 7.123751 5.248716 2.866019 7.888386 9.046273 8.235033 5.940433 5.190512 3.930828 3.078813 3.765031 3.641062 1.169634 4.511531 4.407482 0.000000 3.559113 4.651007 5.161721 4.734971 3.680368 3.570007 4.672690 5.196577 4.776090 3.716050 5.368031 6.150985 5.492002 3.775095 5.384546 6.188556 5.538579 3.811603 2.992005 2.972693 2.364315 4.293524 2.917663 2.922648 5.462754 3.696109 3.705328 0.000000 3.823552 4.646610 4.838025 4.245385 3.351100 4.244166 5.356378 6.079757 5.851241 4.854130 5.452597 5.746853 4.823440 3.335205 5.885194 7.036510 6.672497 5.034501 3.961540 3.108586 3.106338 4.952626 3.930471 3.061910 6.096568 4.729840 3.531770 1.249556 0.000000 4.206512 5.304189 6.018198 5.792100 4.807535 3.806601 4.639644 4.851799 4.276001 3.379435 5.834166 6.969646 6.610004 4.995348 5.437494 5.763480 4.866489 3.377178 3.109567 3.926944 3.105434 4.952401 3.070520 3.946434 6.096799 3.540447 4.754186 1.249562 2.265238 0.000000 0.3117761 0.2667468 0.2038529 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= 389 389 389 389 389 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1103.47532885917 -1103.47532886 1 1.042635560182e+03 -6.390053329718e+03 2.336676748580e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2684354560 LenX= 2684039415 LenY= 2683887653 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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. 9207 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=2212064774. 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= 66066 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 2684354560 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. 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. CoulSu: requested number of processors reduced to: 23 ShMem 1 Linda. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 2.46D-14 1.08D-09 XBig12= 8.30D+02 1.95D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 2.46D-14 1.08D-09 XBig12= 1.38D+02 2.29D+00. 90 vectors produced by pass 2 Test12= 2.46D-14 1.08D-09 XBig12= 6.25D+00 3.42D-01. 90 vectors produced by pass 3 Test12= 2.46D-14 1.08D-09 XBig12= 4.64D-02 4.41D-02. 90 vectors produced by pass 4 Test12= 2.46D-14 1.08D-09 XBig12= 1.75D-04 2.34D-03. 90 vectors produced by pass 5 Test12= 2.46D-14 1.08D-09 XBig12= 3.34D-07 6.63D-05. 55 vectors produced by pass 6 Test12= 2.46D-14 1.08D-09 XBig12= 4.81D-10 2.39D-06. 3 vectors produced by pass 7 Test12= 2.46D-14 1.08D-09 XBig12= 5.31D-13 6.80D-08. 3 vectors produced by pass 8 Test12= 2.46D-14 1.08D-09 XBig12= 7.12D-16 3.68D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 601 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 373.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 443.309 -5.834 437.297 16.550 -12.352 239.885 567.366 6.249 574.239 50.099 -32.550 380.087 (Enter /mnt/data/applications/G16/g16/l716.exe) PT17329.500S Thu Jul 17 19:37:29 2025 -14.37345 -14.37340 -10.26180 -10.26066 -10.26061 -10.24308 -10.24274 -10.23370 -10.23342 -10.23230 -10.21052 -10.21029 -10.20990 -10.20975 -10.20492 -10.20475 -3.19274 -1.79376 -1.78869 -1.78352 -1.08465 -1.08416 -1.08227 -0.98850 -0.97918 -0.95184 -0.90793 -0.82050 -0.81187 -0.80939 -0.75388 -0.67067 -0.66084 -0.62589 -0.61554 -0.56723 -0.54250 -0.53323 -0.53186 -0.51246 -0.51160 -0.49037 -0.47573 -0.46312 -0.45665 -0.45139 -0.44321 -0.44178 -0.43748 -0.42564 -0.42499 -0.42126 -0.42034 -0.41573 -0.40933 -0.40384 -0.40274 -0.40079 -0.39930 -0.37970 -0.37346 -0.37333 -0.36029 -0.35488 -0.33299 -0.32087 -0.31225 -0.30429 -0.30112 -0.25004 -0.22281 -0.21580 -0.21557 -0.20862 -0.19405 -0.13983 -0.07303 -0.03915 -0.03547 -0.00447 0.00553 0.01689 0.02555 0.03611 0.03784 0.05062 0.05504 0.06177 0.06361 0.07265 0.08775 0.09715 0.10963 0.11139 0.11434 0.12044 0.12476 0.12713 0.14031 0.16179 0.17193 0.17374 0.19560 0.21493 0.23281 0.25518 0.26729 0.27978 0.28451 0.30443 0.31288 0.32849 0.34868 0.35618 0.36064 0.36319 0.38185 0.38669 0.40101 0.40320 0.42518 0.43756 0.44184 0.44380 0.45716 0.46379 0.46956 0.47982 0.48386 0.48835 0.48919 0.49273 0.50088 0.51609 0.52240 0.52453 0.53734 0.54356 0.54447 0.55440 0.56293 0.57269 0.58444 0.59507 0.59937 0.60235 0.61842 0.62427 0.63154 0.63815 0.64569 0.65063 0.65193 0.65522 0.66509 0.67480 0.68170 0.68974 0.69728 0.69786 0.70308 0.70836 0.72166 0.72825 0.73750 0.74231 0.77518 0.78308 0.78653 0.78760 0.82333 0.82927 0.85028 0.85281 0.87426 0.87475 0.89234 0.89636 0.89886 0.90865 0.91961 0.92129 0.92829 0.93557 0.94601 0.94919 0.95650 0.96732 0.97583 0.98528 1.00082 1.00811 1.01414 1.01695 1.03481 1.03674 1.04348 1.05777 1.06538 1.06631 1.06972 1.07071 1.08026 1.08475 1.09258 1.10272 1.10792 1.11682 1.11751 1.13213 1.13931 1.14597 1.16462 1.16808 1.18333 1.19116 1.19729 1.21856 1.22328 1.24409 1.24503 1.27022 1.28644 1.29799 1.29987 1.33292 1.34671 1.36892 1.37750 1.38027 1.40569 1.41841 1.42937 1.43840 1.44339 1.46143 1.47023 1.47598 1.49946 1.50576 1.51229 1.52294 1.54532 1.55837 1.56923 1.57048 1.58739 1.60012 1.61162 1.61476 1.62301 1.62697 1.63441 1.66436 1.66615 1.67076 1.69116 1.69885 1.70261 1.70949 1.72150 1.73457 1.74163 1.74882 1.76430 1.78148 1.78501 1.81026 1.81411 1.81708 1.83265 1.83630 1.84691 1.85180 1.87327 1.87871 1.89362 1.90402 1.90548 1.92458 1.92622 1.93667 1.94264 1.95403 1.96194 1.97901 1.99627 2.00175 2.00600 2.00957 2.01717 2.02713 2.03810 2.05690 2.06579 2.09833 2.12388 2.14143 2.16927 2.18688 2.20979 2.26224 2.26955 2.29049 2.32463 2.33256 2.35874 2.36525 2.37970 2.38120 2.38538 2.39561 2.39918 2.43140 2.44191 2.48720 2.49901 2.50564 2.52289 2.62612 2.62739 2.63062 2.63132 2.64086 2.64509 2.65023 2.65761 2.68257 2.70611 2.71940 2.72341 2.72754 2.76086 2.78314 2.79190 2.82423 2.84642 2.88192 2.91629 2.98084 3.07483 3.09722 3.10128 3.10655 3.11528 3.11746 3.12329 3.12453 3.25833 3.39186 3.44521 3.46519 3.50686 3.51612 3.51826 3.56911 3.57673 24.50295 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 23 24 25 26 27 28 29 30 C C C C C C C C C C H H H H H H H H N N Re C C C O O O C O O 0.183164 0.000639 0.087023 -0.004010 0.171857 0.183933 0.000828 0.087495 -0.003952 0.171194 -0.003140 -0.001713 -0.001500 0.026233 -0.003029 -0.001471 -0.001299 0.026761 -0.356751 -0.358038 0.424573 -0.192412 -0.159114 -0.157844 -0.158969 -0.156579 -0.156733 0.131969 -0.389510 -0.389606 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 19 20 21 22 23 24 25 26 27 28 29 30 C C C C C C C C C C N N Re C C C O O O C O O 0.183164 -0.002502 0.085310 -0.005510 0.198090 0.183933 -0.002201 0.086024 -0.005251 0.197955 -0.356751 -0.358038 0.424573 -0.192412 -0.159114 -0.157844 -0.158969 -0.156579 -0.156733 0.131969 -0.389510 -0.389606 -1.00000 1.30230254e+01 -4.15188966e+00 2.89368971e+00 4.43308670e+02 -5.83380875e+00 4.37296602e+02 1.65500201e+01 -1.23517012e+01 2.39885342e+02 -10.1787 -4.1417 -0.0004 -0.0003 -0.0003 9.3819 28.6790 46.6589 50.0169 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 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.1333 46.5891 49.6629 59.3191 74.7274 80.1501 81.0493 83.0181 90.9468 93.9979 113.8881 170.2659 187.5719 198.0604 211.1955 226.9207 263.8913 270.7685 374.9260 425.3798 437.0796 441.6127 470.0657 474.4257 481.9379 486.3657 512.1558 515.9861 546.8062 567.1475 573.7599 577.6322 591.6499 645.6092 650.9355 660.2250 661.5424 676.7404 735.6683 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