Gaussian 16 GINC-LOCALHOST WILLIAM Title ES64L-G16RevA.03 12-Nov-2025 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 34 34 (5D, 7F) def2SVP RPBE1PBE def2SVP FOpt # opt freq scrf=(smd,solvent=dmso) nosymm def2svp em=gd3bj pbe1pbe 247.16636099999988 0 1 AuxInfo=1/0/N:2;3;4;5;7;9;13;14;15;16;18;20;24;25;26;27;29;31;1;6;8;10;11;12;17;19;21;22;23;28;30;32;33;34/rA:34nP0C0C0C0C0H0C0H0C0H0H0H0C0C0C0C0H0C0H0C0H0H0H0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1134,-1.5338,.2571;-1.0872,-2.1362,1.6983;-1.7746,-1.1841,2.4646;-1.1824,-3.4886,2.0467;-2.5549,-1.578,3.5488;-1.6894,-.1237,2.2061;-1.9537,-3.8803,3.1421;-.6544,-4.245,1.4611;-2.6433,-2.9287,3.8923;-3.0895,-.8262,4.1353;-2.0168,-4.9388,3.4078;-3.2469,-3.238,4.7496;.8489,-3.0324,-.2078;2.0576,-3.2659,.4636;.4223,-3.9449,-1.1798;2.8167,-4.3988,.1808;2.404,-2.5459,1.2121;1.1913,-5.0724,-1.472;-.5169,-3.7795,-1.7131;2.386,-5.304,-.7916;3.7547,-4.5719,.7148;.8503,-5.7757,-2.2363;2.986,-6.1881,-1.0221;-1.3895,-1.4715,-1.0677;-2.6488,-2.0708,-.9445;-1.064,-.806,-2.258;-3.5643,-2.0062,-1.9958;-2.9198,-2.5943,-.0245;-1.9739,-.7541,-3.3113;-.0866,-.3216,-2.352;-3.2289,-1.3521,-3.1807;-4.5465,-2.4737,-1.8866;-1.7063,-.2355,-4.2357;-3.9478,-1.3031,-4.0027; /home/william/g16/g16 Output=/home/william/Working/P15_Pd/mech/Pd0/PPh3.log nprocshared=16 mem=32GB # opt freq scrf=(smd,solvent=dmso) nosymm def2svp em=gd3bj pbe1pbe 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=43,7=101,11=2,25=1,30=1,70=32201,71=1,72=21,74=-13,124=41/1,2,3 4//1 5/5=2,38=5,53=21/2 6/7=2,8=2,9=2,10=2,28=1/1 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=43,7=101,11=2,25=1,30=1,70=32205,71=1,72=21,74=-13,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=21/2 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=1/1 99/9=1/99 Title 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 R33 R34 R35 R36 1 1 1 2 2 3 3 4 4 5 5 7 7 9 13 13 14 14 15 15 16 16 18 18 20 24 24 25 25 26 26 27 27 29 29 31 2 13 24 3 4 5 6 7 8 9 10 9 11 12 14 15 16 17 18 19 20 21 20 22 23 25 26 27 28 29 30 31 32 31 33 34 1.8408 1.8406 1.8405 1.4022 1.3999 1.3927 1.0948 1.3958 1.0926 1.3965 1.0931 1.3943 1.0932 1.0931 1.4022 1.3998 1.3927 1.0948 1.3958 1.0926 1.3965 1.0932 1.3942 1.0932 1.0931 1.4 1.402 1.3956 1.0926 1.3929 1.0948 1.3944 1.0932 1.3964 1.0931 1.0931 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A54 A55 A56 A57 2 2 13 1 1 3 2 2 5 2 2 7 3 3 9 4 4 9 5 5 7 1 1 14 13 13 16 13 13 18 14 14 20 15 15 20 16 16 18 1 1 25 24 24 27 24 24 29 25 25 31 26 26 31 27 27 29 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 13 13 13 14 14 14 15 15 15 16 16 16 18 18 18 20 20 20 24 24 24 25 25 25 26 26 26 27 27 27 29 29 29 31 31 31 13 24 24 3 4 4 5 6 6 7 8 8 9 10 10 9 11 11 7 12 12 14 15 15 16 17 17 18 19 19 20 21 21 20 22 22 18 23 23 25 26 26 27 28 28 29 30 30 31 32 32 31 33 33 29 34 34 102.0019 101.9951 102.0223 117.716 123.1593 119.1199 120.5368 119.3698 120.0928 120.2657 120.1682 119.5661 120.0345 119.8103 120.1524 120.2697 119.6275 120.1026 119.767 120.1025 120.1297 117.7311 123.1428 119.1217 120.5318 119.3784 120.0893 120.2669 120.1501 119.5829 120.0371 119.8193 120.1409 120.2717 119.6172 120.1109 119.7639 120.1178 120.1175 123.0812 117.7825 119.1295 120.2643 120.1535 119.5821 120.5299 119.3541 120.1155 120.2651 119.6274 120.1073 120.0313 119.8202 120.1456 119.7737 120.124 120.1015 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 13 13 24 24 2 2 24 24 2 2 13 13 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 10 10 4 4 11 11 1 1 15 15 1 1 14 14 13 13 17 17 13 13 19 19 14 14 21 21 15 15 22 22 1 1 26 26 1 1 25 25 24 24 28 28 24 24 30 30 25 25 32 32 26 26 33 33 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 29 29 29 29 2 2 2 2 13 13 13 13 24 24 24 24 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 9 9 9 9 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 20 20 20 20 20 20 20 20 25 25 25 25 26 26 26 26 27 27 27 27 29 29 29 29 31 31 31 31 31 31 31 31 3 4 3 4 14 15 14 15 25 26 25 26 5 6 5 6 7 8 7 8 9 10 9 10 9 11 9 11 7 12 7 12 5 12 5 12 16 17 16 17 18 19 18 19 20 21 20 21 20 22 20 22 18 23 18 23 16 23 16 23 27 28 27 28 29 30 29 30 31 32 31 32 31 33 31 33 29 34 29 34 27 34 27 34 169.1438 -11.6662 -85.6158 93.5741 -85.3516 93.88 169.4293 -11.339 -13.1046 167.8495 92.1198 -86.9261 178.4702 -1.8075 -0.7536 178.9687 -179.0991 0.7792 0.08 179.9584 0.8834 -179.7201 -178.8369 0.5596 0.4642 -179.7037 -179.4149 0.4172 -0.3322 179.3453 -179.7267 -0.0492 -0.3389 179.9836 179.8298 0.1523 178.4601 -1.7972 -0.8034 178.9392 -179.099 0.7679 0.1225 179.9894 0.9091 -179.6958 -178.8317 0.5634 0.453 -179.7137 -179.4146 0.4187 -0.3262 179.3529 -179.7192 -0.0402 -0.3523 179.9686 179.8152 0.1361 -178.9236 0.9303 0.1101 179.964 178.3262 -1.935 -0.7587 178.9802 0.4283 -179.7051 -179.4265 0.4402 0.8691 -179.7476 -178.8678 0.5156 -0.3225 179.9937 179.8114 0.1277 -0.3237 179.3602 -179.705 -0.0211 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 34 1.00e+00 60 F Berny optimization. local minimum Step number 10 out of a maximum of 187 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00092 0.00161 0.00621 0.01586 0.01597 0.01793 0.02059 0.02063 0.02084 0.02114 0.02115 0.02120 0.02122 0.02129 0.02141 0.02141 0.02143 0.02148 0.02148 0.02153 0.02155 0.02155 0.02156 0.02157 0.02165 0.02165 0.02169 0.02210 0.02263 0.02645 0.09995 0.14633 0.15469 0.15700 0.15985 0.15993 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16002 0.16019 0.16042 0.16377 0.20718 0.21967 0.21977 0.22000 0.22001 0.22014 0.22167 0.23144 0.23184 0.23461 0.23490 0.23690 0.24721 0.24879 0.28334 0.34262 0.34264 0.34323 0.34445 0.34446 0.34451 0.34451 0.34452 0.34456 0.34457 0.34458 0.34467 0.34508 0.34517 0.34952 0.41792 0.41852 0.41868 0.41972 0.41981 0.44321 0.45168 0.45280 0.45897 0.45954 0.45956 0.46201 0.46231 0.46357 0.46620 0.46621 0.47117 0.49400 -1.62000854e-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 R30 R31 R32 R33 R34 R35 R36 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 3.47367 3.47364 3.47365 2.65085 2.64657 2.63327 2.06834 2.63660 2.06520 2.63775 2.06582 2.63586 2.06597 2.06566 2.65121 2.64624 2.63303 2.06849 2.63688 2.06507 2.63800 2.06584 2.63558 2.06596 2.06564 2.64633 2.65127 2.63682 2.06511 2.63301 2.06846 2.63559 2.06598 2.63798 2.06584 2.06567 1.77682 1.77837 1.77834 2.04263 2.16342 2.07713 2.10455 2.08900 2.08963 2.10030 2.09504 2.08784 2.09486 2.09110 2.09719 2.09907 2.08840 2.09570 2.09033 2.09618 2.09667 2.04199 2.16416 2.07703 2.10454 2.08925 2.08939 2.10033 2.09491 2.08794 2.09500 2.09122 2.09692 2.09922 2.08809 2.09587 2.09012 2.09651 2.09655 2.16383 2.04235 2.07698 2.10029 2.09509 2.08780 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0.00000 -0.00002 0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00039 0.00044 0.00036 0.00041 -0.00043 -0.00050 -0.00041 -0.00048 0.00008 0.00011 0.00009 0.00011 0.00001 0.00002 -0.00003 -0.00003 -0.00003 -0.00003 0.00002 0.00002 0.00002 0.00003 0.00002 0.00003 0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00003 -0.00002 0.00000 -0.00001 0.00001 -0.00007 -0.00009 -0.00001 -0.00002 0.00007 0.00007 0.00000 0.00001 0.00000 0.00001 0.00002 0.00003 0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00003 -0.00001 0.00001 -0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00003 0.00001 -0.00000 0.00001 0.00000 0.00001 0.00000 -0.00000 0.00001 0.00001 0.00002 -0.00001 0.00001 0.00001 0.00002 0.00000 -0.00002 -0.00001 -0.00003 3.47366 3.47362 3.47365 2.65086 2.64655 2.63326 2.06834 2.63661 2.06520 2.63776 2.06582 2.63585 2.06597 2.06566 2.65121 2.64624 2.63304 2.06849 2.63687 2.06507 2.63800 2.06584 2.63558 2.06596 2.06564 2.64632 2.65127 2.63682 2.06511 2.63300 2.06846 2.63559 2.06598 2.63799 2.06584 2.06566 1.77683 1.77835 1.77831 2.04261 2.16344 2.07713 2.10455 2.08901 2.08962 2.10030 2.09503 2.08785 2.09486 2.09108 2.09720 2.09907 2.08839 2.09571 2.09033 2.09619 2.09666 2.04198 2.16416 2.07703 2.10454 2.08925 2.08939 2.10033 2.09489 2.08796 2.09500 2.09121 2.09693 2.09922 2.08809 2.09587 2.09012 2.09652 2.09654 2.16384 2.04233 2.07698 2.10029 2.09508 2.08781 2.10462 2.08923 2.08933 2.09927 2.08821 2.09570 2.09493 2.09115 2.09706 2.09015 2.09675 2.09628 2.94118 -0.19759 -1.50911 1.63531 -1.48337 1.66358 2.96689 -0.16934 -0.16895 2.96501 1.66279 -1.48643 3.12766 -0.01142 -0.01661 3.12750 -3.13867 -0.00128 0.00580 -3.14000 0.01599 -3.13553 -3.12812 0.00355 0.00563 -3.14055 -3.13178 0.00523 -0.00438 3.13228 -3.13601 0.00066 -0.00639 3.14014 3.13981 0.00315 3.12982 -0.00837 -0.01685 3.12814 -3.14129 -0.00399 0.00576 -3.14013 0.01643 -3.13515 -3.12856 0.00304 0.00574 -3.14051 -3.13158 0.00535 -0.00474 3.13231 -3.13631 0.00074 -0.00630 3.13984 3.13998 0.00293 3.13962 -0.00599 0.00580 -3.13980 3.13193 -0.00636 -0.01689 3.12799 0.00572 -3.14005 -3.13188 0.00554 0.01645 -3.13547 -3.12844 0.00283 -0.00630 3.14002 3.13949 0.00262 -0.00474 3.13213 -3.13596 0.00090 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000002 0.001415 0.000398 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.241978e-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 R33 R34 R35 R36 1 1 1 2 2 3 3 4 4 5 5 7 7 9 13 13 14 14 15 15 16 16 18 18 20 24 24 25 25 26 26 27 27 29 29 31 2 13 24 3 4 5 6 7 8 9 10 9 11 12 14 15 16 17 18 19 20 21 20 22 23 25 26 27 28 29 30 31 32 31 33 34 1.8382 1.8382 1.8382 1.4028 1.4005 1.3935 1.0945 1.3952 1.0929 1.3958 1.0932 1.3948 1.0933 1.0931 1.403 1.4003 1.3933 1.0946 1.3954 1.0928 1.396 1.0932 1.3947 1.0933 1.0931 1.4004 1.403 1.3953 1.0928 1.3933 1.0946 1.3947 1.0933 1.396 1.0932 1.0931 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A54 A55 A56 A57 2 2 13 1 1 3 2 2 5 2 2 7 3 3 9 4 4 9 5 5 7 1 1 14 13 13 16 13 13 18 14 14 20 15 15 20 16 16 18 1 1 25 24 24 27 24 24 29 25 25 31 26 26 31 27 27 29 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 13 13 13 14 14 14 15 15 15 16 16 16 18 18 18 20 20 20 24 24 24 25 25 25 26 26 26 27 27 27 29 29 29 31 31 31 13 24 24 3 4 4 5 6 6 7 8 8 9 10 10 9 11 11 7 12 12 14 15 15 16 17 17 18 19 19 20 21 21 20 22 22 18 23 23 25 26 26 27 28 28 29 30 30 31 32 32 31 33 33 29 34 34 101.8043 101.8928 101.8913 117.0342 123.955 119.0106 120.582 119.6911 119.7267 120.3382 120.037 119.6244 120.0266 119.8109 120.1601 120.2679 119.6565 120.075 119.7672 120.1021 120.1301 116.9972 123.9972 119.0048 120.5813 119.7051 119.7133 120.3401 120.0293 119.6301 120.0348 119.8183 120.1444 120.2764 119.6387 120.0843 119.7548 120.1213 120.1234 123.9782 117.018 119.0023 120.3376 120.0401 119.622 120.5857 119.7039 119.7101 120.2792 119.6454 120.0749 120.0306 119.8147 120.152 119.7568 120.1355 120.1072 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 13 13 24 24 2 2 24 24 2 2 13 13 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 10 10 4 4 11 11 1 1 15 15 1 1 14 14 13 13 17 17 13 13 19 19 14 14 21 21 15 15 22 22 1 1 26 26 1 1 25 25 24 24 28 28 24 24 30 30 25 25 32 32 26 26 33 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 29 29 29 2 2 2 2 13 13 13 13 24 24 24 24 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 9 9 9 9 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 20 20 20 20 20 20 20 20 25 25 25 25 26 26 26 26 27 27 27 27 29 29 29 29 31 31 31 31 31 31 31 3 4 3 4 14 15 14 15 25 26 25 26 5 6 5 6 7 8 7 8 9 10 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 247.16636099999988 AuxInfo=1/0/N:2;3;4;5;7;9;13;14;15;16;18;20;24;25;26;27;29;31;1;6;8;10;11;12;17;19;21;22;23;28;30;32;33;34/rA:34nP0C0C0C0C0H0C0H0C0H0H0H0C0C0C0C0H0C0H0C0H0H0H0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1134,-1.5338,.257;-1.0872,-2.1361,1.6983;-1.7746,-1.1841,2.4646;-1.1824,-3.4886,2.0467;-2.5549,-1.578,3.5488;-1.6894,-.1237,2.2061;-1.9537,-3.8803,3.1421;-.6544,-4.245,1.4611;-2.6433,-2.9287,3.8923;-3.0895,-.8262,4.1353;-2.0168,-4.9388,3.4078;-3.2469,-3.238,4.7496;.8489,-3.0324,-.2078;2.0576,-3.2659,.4636;.4223,-3.9449,-1.1798;2.8167,-4.3988,.1808;2.404,-2.546,1.2121;1.1913,-5.0724,-1.472;-.5169,-3.7795,-1.7131;2.386,-5.304,-.7916;3.7547,-4.5719,.7148;.8503,-5.7757,-2.2363;2.986,-6.1881,-1.0221;-1.3895,-1.4715,-1.0677;-2.6487,-2.0708,-.9445;-1.064,-.806,-2.258;-3.5643,-2.0062,-1.9959;-2.9198,-2.5943,-.0246;-1.9739,-.7541,-3.3113;-.0866,-.3216,-2.352;-3.2289,-1.3521,-3.1807;-4.5465,-2.4737,-1.8866;-1.7063,-.2355,-4.2357;-3.9478,-1.3031,-4.0027; 0.000000 1.840766 0.000000 2.784842 1.402169 0.000000 2.857773 1.399853 2.415790 0.000000 4.098667 2.426957 1.392706 2.791157 0.000000 2.875947 2.161095 1.094775 3.406602 2.160356 0.000000 4.149251 2.424331 2.785761 1.395788 2.413989 3.880445 0.000000 3.015394 2.165816 3.410401 1.092641 3.883745 4.314051 2.155721 0.000000 4.643444 2.804155 2.415905 2.419530 1.396456 3.408994 1.394261 3.405810 0.000000 4.939537 3.415268 2.155989 3.884295 1.093146 2.485081 3.406470 4.976890 2.163010 0.000000 5.014419 3.411972 3.878946 2.156844 3.406541 4.973599 1.093202 2.475370 2.160553 4.312053 0.000000 5.736378 3.897244 3.406934 3.410344 2.162435 4.312068 2.160751 4.306906 1.093093 2.493785 2.491246 0.000000 1.840580 2.860980 4.176223 3.068763 5.273884 4.553055 4.449234 2.552544 5.386817 6.264276 4.991966 6.433806 0.000000 2.784931 3.562389 4.798283 3.612915 5.800258 5.191289 4.862318 3.050931 5.828248 6.776869 5.297871 6.819676 1.402216 0.000000 2.857317 3.719301 5.072399 3.632247 6.068362 5.524857 4.932332 2.867609 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33 34 P C C C C H C H C H H H C C C C H C H C H H H C C C C H C H C H H H 0.366394 -0.225648 -0.009550 -0.020125 -0.041329 0.044008 -0.036067 0.051096 -0.036710 0.051734 0.048754 0.051959 -0.226221 -0.010042 -0.020289 -0.041173 0.044030 -0.035894 0.050909 -0.036629 0.051705 0.048646 0.051951 -0.226779 -0.019196 -0.009334 -0.035685 0.050748 -0.041235 0.043894 -0.036549 0.048761 0.051792 0.052075 -0.00000 -10.24295 -10.24290 -10.24213 -10.24200 -10.24199 -10.24057 -10.24044 -10.24043 -10.23996 -10.23990 -10.23990 -10.23975 -10.23967 -10.23966 -6.61259 -4.75299 -4.75299 -4.74808 -0.88426 -0.87546 -0.87541 -0.79265 -0.76486 -0.76482 -0.76322 -0.75868 -0.75865 -0.66711 -0.62147 -0.62130 -0.61921 -0.60862 -0.60857 -0.57240 -0.53198 -0.53194 -0.50558 -0.47206 -0.47196 -0.47160 -0.45799 -0.45797 -0.45026 -0.43398 -0.43323 -0.43319 -0.42108 -0.42086 -0.39043 -0.38737 -0.38717 -0.37546 -0.35523 -0.35519 -0.35463 -0.33532 -0.33519 -0.29430 -0.27631 -0.27612 -0.27581 -0.26827 -0.26822 -0.23000 -0.02495 -0.02470 -0.02048 -0.00683 -0.00208 -0.00195 0.06709 0.06768 0.08438 0.10072 0.10081 0.11983 0.12401 0.12426 0.13469 0.14458 0.14465 0.14602 0.15347 0.15366 0.16891 0.17292 0.17761 0.17785 0.18701 0.18721 0.20145 0.25743 0.28354 0.28418 0.29316 0.29807 0.29841 0.29947 0.30329 0.30375 0.31907 0.31977 0.33445 0.37151 0.38404 0.38507 0.39528 0.39614 0.39881 0.41762 0.42009 0.42066 0.43002 0.44117 0.44479 0.44509 0.45585 0.45612 0.45779 0.47686 0.47713 0.49301 0.49639 0.49666 0.49699 0.50179 0.50222 0.51623 0.52904 0.52916 0.53040 0.55882 0.55918 0.55983 0.57287 0.57319 0.59372 0.61323 0.61695 0.61729 0.61930 0.65533 0.65629 0.65970 0.66025 0.66518 0.66967 0.67913 0.67955 0.68544 0.68614 0.68649 0.70411 0.70565 0.71217 0.71258 0.72118 0.72385 0.72476 0.72588 0.73478 0.75023 0.75057 0.75132 0.75659 0.75704 0.77811 0.77871 0.77963 0.78956 0.80825 0.80871 0.80915 0.82391 0.82524 0.84739 0.86883 0.86898 0.88231 0.92751 0.92780 0.94077 0.97774 0.97822 0.98382 1.00418 1.00490 1.02935 1.02978 1.04146 1.09153 1.11379 1.11488 1.17155 1.17203 1.17659 1.20339 1.20391 1.22368 1.24486 1.24792 1.24860 1.25563 1.25588 1.25714 1.26962 1.28405 1.28447 1.28650 1.31416 1.31448 1.31933 1.32687 1.32970 1.33065 1.37327 1.37399 1.51750 1.53916 1.53964 1.56169 1.56357 1.56523 1.67668 1.67686 1.67983 1.69842 1.69852 1.70672 1.72015 1.72023 1.72759 1.74902 1.75641 1.75661 1.75939 1.75968 1.76363 1.76906 1.77306 1.77414 1.77464 1.78168 1.78187 1.80761 1.80896 1.80990 1.83991 1.84381 1.84396 1.86509 1.86517 1.89540 1.90955 1.90993 1.92805 1.96145 1.96150 1.96167 1.96797 1.97446 1.97466 1.99407 1.99450 1.99515 2.00370 2.00405 2.00842 2.03526 2.07913 2.07928 2.11735 2.12086 2.12099 2.15598 2.15825 2.15894 2.16479 2.20075 2.20164 2.20291 2.23914 2.23955 2.29498 2.29653 2.29675 2.30753 2.31122 2.31152 2.31951 2.31998 2.32093 2.34508 2.34949 2.35001 2.35994 2.36593 2.36608 2.37762 2.42125 2.42201 2.53948 2.54051 2.54068 2.62256 2.62490 2.62535 2.63327 2.63929 2.63949 2.65308 2.65345 2.65350 2.74510 2.74512 2.74834 2.75669 2.76072 2.76103 2.83568 2.84098 2.84195 2.88542 2.89714 2.89832 2.89874 2.90312 2.90320 3.03907 3.05358 3.05387 3.12859 3.12869 3.13589 3.22231 3.22253 3.22270 3.61614 3.62389 3.62400 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 31 32 33 34 P C C C C H C H C H H H C C C C H C H C H H H C C C C H C H C H H H 0.373158 -0.226625 -0.009963 -0.019422 -0.041929 0.044252 -0.036229 0.050300 -0.036571 0.051537 0.049043 0.051926 -0.225711 -0.010254 -0.020316 -0.041880 0.044301 -0.036331 0.050522 -0.036859 0.051454 0.048885 0.051793 -0.226330 -0.020418 -0.010583 -0.035942 0.050443 -0.041787 0.044302 -0.036816 0.048855 0.051427 0.051769 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1717 -1.8502 -0.2997 2.2104 -106.1620 -102.8151 -105.1189 -0.0566 -0.6723 -0.5362 -1.4633 1.8835 -0.4202 -0.0566 -0.6723 -0.5362 257.7850 812.2896 -33.3248 109.6972 258.7484 0.1751 39.8016 284.2069 -7.0875 5.4658 -2867.7826 -5626.8971 -3073.8025 -133.5197 197.9772 -285.2229 270.4819 51.8839 156.3278 -1359.0393 -881.6079 -1478.4851 49.0939 -45.0322 54.0544 0 -1034.8068193 5.274E-9 3.262E-6 -1.0879172,1.4003607,-0.3124435,-0.0420986,-0.499872,-0.3986344 C01 [X(C18H15P1)] -0.4609726 -0.7279185 -0.1179035 0.000003077 0.000000778 0.000002629 0.000002551 -0.000016221 -0.000004299 -0.000005794 0.000003748 0.000003867 -0.000000815 0.000007333 -0.000000592 0.000003149 0.000003558 -0.000003531 -0.000000015 0.000000284 0.000001446 -0.000002548 0.000000943 0.000004780 0.000002837 0.000000282 -0.000002205 -0.000000549 -0.000007771 -0.000001219 -0.000001211 -0.000001101 -0.000001285 0.000001139 -0.000001323 -0.000000950 0.000001017 -0.000003372 -0.000000352 -0.000009033 -0.000000056 -0.000008700 0.000003429 0.000000490 0.000003439 0.000004205 0.000000244 0.000004579 0.000000996 0.000005013 0.000000862 0.000001043 0.000002388 -0.000000436 0.000003114 0.000000664 -0.000000608 -0.000001605 0.000003427 -0.000000157 -0.000000861 -0.000000368 -0.000000737 -0.000000306 0.000002603 0.000001101 0.000001198 0.000001353 -0.000000476 0.000000452 0.000001921 -0.000002339 -0.000007262 -0.000005254 0.000006477 0.000000975 0.000000867 -0.000004705 0.000001246 0.000000493 -0.000002641 -0.000000172 0.000000675 -0.000000258 0.000001797 -0.000001101 0.000002259 0.000000784 0.000001889 0.000001652 -0.000000516 0.000002311 0.000000435 -0.000000907 -0.000002320 -0.000000828 -0.000000069 -0.000001394 -0.000000255 0.000000926 -0.000000193 0.000001023 -0.000002272 -0.000000790 0.000002025 247.16636099999988 AuxInfo=1/0/N:2;3;4;5;7;9;13;14;15;16;18;20;24;25;26;27;29;31;1;6;8;10;11;12;17;19;21;22;23;28;30;32;33;34/rA:34nP0C0C0C0C0H0C0H0C0H0H0H0C0C0C0C0H0C0H0C0H0H0H0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1297,-1.549,.2534;-1.0982,-2.1594,1.6916;-1.7717,-1.1988,2.4606;-1.1938,-3.5087,2.0543;-2.5412,-1.5813,3.5576;-1.6939,-.1399,2.195;-1.9543,-3.8889,3.1605;-.6747,-4.2709,1.4679;-2.6319,-2.9284,3.9115;-3.0654,-.8226,4.1447;-2.0204,-4.9453,3.4343;-3.2281,-3.229,4.777;.834,-3.0433,-.2125;2.0371,-3.2649,.4743;.4404,-3.9515,-1.203;2.8199,-4.3822,.1907;2.3621,-2.5555,1.2419;1.232,-5.0629,-1.495;-.4929,-3.7944,-1.7494;2.4197,-5.283,-.7978;3.7521,-4.5458,.7377;.9142,-5.7641,-2.2713;3.0371,-6.1553,-1.0275;-1.4067,-1.4948,-1.0677;-2.6912,-2.0372,-.9373;-1.0554,-.8591,-2.2681;-3.6029,-1.9509,-1.9901;-2.9834,-2.5346,-.0092;-1.9624,-.7853,-3.3231;-.0588,-.4199,-2.3777;-3.2406,-1.3293,-3.1849;-4.6032,-2.377,-1.8756;-1.6734,-.292,-4.2549;-3.9562,-1.2644,-4.0087; Gaussian 16 GINC-LOCALHOST WILLIAM Title ES64L-G16RevA.03 RPBE1PBE def2SVP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPBE1PBE/def2SVP 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 0 0 0 0 247.16636099999988 AuxInfo=1/0/N:2;3;4;5;7;9;13;14;15;16;18;20;24;25;26;27;29;31;1;6;8;10;11;12;17;19;21;22;23;28;30;32;33;34/rA:34nP0C0C0C0C0H0C0H0C0H0H0H0C0C0C0C0H0C0H0C0H0H0H0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1297,-1.549,.2534;-1.0982,-2.1594,1.6916;-1.7717,-1.1988,2.4606;-1.1938,-3.5087,2.0543;-2.5412,-1.5813,3.5576;-1.6939,-.1399,2.195;-1.9543,-3.8889,3.1605;-.6747,-4.2709,1.4679;-2.6319,-2.9284,3.9115;-3.0654,-.8226,4.1447;-2.0204,-4.9453,3.4343;-3.2281,-3.229,4.777;.834,-3.0433,-.2125;2.0371,-3.2649,.4743;.4404,-3.9515,-1.203;2.8199,-4.3822,.1907;2.3621,-2.5555,1.2419;1.232,-5.0629,-1.495;-.4929,-3.7944,-1.7494;2.4197,-5.283,-.7978;3.7521,-4.5458,.7377;.9142,-5.7641,-2.2713;3.0371,-6.1553,-1.0275;-1.4067,-1.4948,-1.0677;-2.6912,-2.0372,-.9373;-1.0554,-.8591,-2.2681;-3.6029,-1.9509,-1.9901;-2.9834,-2.5346,-.0092;-1.9624,-.7853,-3.3231;-.0588,-.4199,-2.3777;-3.2406,-1.3293,-3.1849;-4.6032,-2.377,-1.8756;-1.6734,-.292,-4.2549;-3.9562,-1.2644,-4.0087; Title Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 1 2 2 3 3 4 4 5 5 7 7 9 13 13 14 14 15 15 16 16 18 18 20 24 24 25 25 26 26 27 27 29 29 31 2 13 24 3 4 5 6 7 8 9 10 9 11 12 14 15 16 17 18 19 20 21 20 22 23 25 26 27 28 29 30 31 32 31 33 34 1.8382 1.8382 1.8382 1.4028 1.4005 1.3935 1.0945 1.3952 1.0929 1.3958 1.0932 1.3948 1.0933 1.0931 1.403 1.4003 1.3933 1.0946 1.3954 1.0928 1.396 1.0932 1.3947 1.0933 1.0931 1.4004 1.403 1.3953 1.0928 1.3933 1.0946 1.3947 1.0933 1.396 1.0932 1.0931 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A54 A55 A56 A57 2 2 13 1 1 3 2 2 5 2 2 7 3 3 9 4 4 9 5 5 7 1 1 14 13 13 16 13 13 18 14 14 20 15 15 20 16 16 18 1 1 25 24 24 27 24 24 29 25 25 31 26 26 31 27 27 29 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 13 13 13 14 14 14 15 15 15 16 16 16 18 18 18 20 20 20 24 24 24 25 25 25 26 26 26 27 27 27 29 29 29 31 31 31 13 24 24 3 4 4 5 6 6 7 8 8 9 10 10 9 11 11 7 12 12 14 15 15 16 17 17 18 19 19 20 21 21 20 22 22 18 23 23 25 26 26 27 28 28 29 30 30 31 32 32 31 33 33 29 34 34 101.8043 101.8928 101.8913 117.0342 123.955 119.0106 120.582 119.6911 119.7267 120.3382 120.037 119.6244 120.0266 119.8109 120.1601 120.2679 119.6565 120.075 119.7672 120.1021 120.1301 116.9972 123.9972 119.0048 120.5813 119.7051 119.7133 120.3401 120.0293 119.6301 120.0348 119.8183 120.1444 120.2764 119.6387 120.0843 119.7548 120.1213 120.1234 123.9782 117.018 119.0023 120.3376 120.0401 119.622 120.5857 119.7039 119.7101 120.2792 119.6454 120.0749 120.0306 119.8147 120.152 119.7568 120.1355 120.1072 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 13 13 24 24 2 2 24 24 2 2 13 13 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 10 10 4 4 11 11 1 1 15 15 1 1 14 14 13 13 17 17 13 13 19 19 14 14 21 21 15 15 22 22 1 1 26 26 1 1 25 25 24 24 28 28 24 24 30 30 25 25 32 32 26 26 33 33 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 29 29 29 29 2 2 2 2 13 13 13 13 24 24 24 24 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 9 9 9 9 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 20 20 20 20 20 20 20 20 25 25 25 25 26 26 26 26 27 27 27 27 29 29 29 29 31 31 31 31 31 31 31 31 3 4 3 4 14 15 14 15 25 26 25 26 5 6 5 6 7 8 7 8 9 10 9 10 9 11 9 11 7 12 7 12 5 12 5 12 16 17 16 17 18 19 18 19 20 21 20 21 20 22 20 22 18 23 18 23 16 23 16 23 27 28 27 28 29 30 29 30 31 32 31 32 31 33 31 33 29 34 29 34 27 34 27 34 168.4949 -11.3463 -86.4861 93.6727 -84.966 95.3448 170.0138 -9.6754 -9.6846 169.8768 95.2662 -85.1724 179.2007 -0.6551 -0.9499 179.1942 -179.831 -0.0715 0.3308 -179.9098 0.9153 -179.6544 -179.2289 0.2015 0.3223 -179.9399 -179.4381 0.2997 -0.2513 179.4675 -179.6797 0.0391 -0.3647 179.9166 179.8986 0.1799 179.3295 -0.4745 -0.9651 179.2309 -179.9868 -0.233 0.3298 -179.9164 0.9415 -179.6315 -179.2545 0.1725 0.3287 -179.9382 -179.4262 0.307 -0.272 179.4688 -179.6971 0.0437 -0.3603 179.8989 179.9078 0.167 179.8866 -0.3435 0.3334 -179.8968 179.4475 -0.3631 -0.9684 179.221 0.3268 -179.9119 -179.444 0.3173 0.9427 -179.6498 -179.2468 0.1607 -0.3605 179.9092 179.8791 0.1489 -0.2714 179.459 -179.6768 0.0535 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 0.00158 0.00639 0.01337 0.01409 0.01459 0.01747 0.01752 0.01765 0.01847 0.01855 0.01860 0.02210 0.02216 0.02224 0.02454 0.02457 0.02466 0.02606 0.02618 0.02623 0.02723 0.02751 0.02767 0.02905 0.02937 0.02950 0.03017 0.03032 0.03038 0.08281 0.10512 0.10524 0.10526 0.11036 0.11046 0.11090 0.11568 0.11582 0.11595 0.11973 0.11984 0.11992 0.12357 0.12373 0.12391 0.15095 0.15158 0.17104 0.17127 0.17267 0.17883 0.18190 0.18356 0.18885 0.18989 0.19004 0.19089 0.19091 0.19102 0.25234 0.25347 0.25794 0.30279 0.30482 0.30499 0.35976 0.35985 0.36011 0.36373 0.36376 0.36379 0.36405 0.36409 0.36418 0.36533 0.36555 0.36564 0.36626 0.36643 0.36651 0.42765 0.42778 0.42800 0.43082 0.43097 0.43132 0.48692 0.48700 0.48716 0.48902 0.48908 0.48952 0.52622 0.52628 0.52709 Angle between quadratic step and forces= 79.07 degrees. 1 2 0.00044770 0.00000010 0.00000006 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 R30 R31 R32 R33 R34 R35 R36 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 3.47367 3.47364 3.47365 2.65085 2.64657 2.63327 2.06834 2.63660 2.06520 2.63775 2.06582 2.63586 2.06597 2.06566 2.65121 2.64624 2.63303 2.06849 2.63688 2.06507 2.63800 2.06584 2.63558 2.06596 2.06564 2.64633 2.65127 2.63682 2.06511 2.63301 2.06846 2.63559 2.06598 2.63798 2.06584 2.06567 1.77682 1.77837 1.77834 2.04263 2.16342 2.07713 2.10455 2.08900 2.08963 2.10030 2.09504 2.08784 2.09486 2.09110 2.09719 2.09907 2.08840 2.09570 2.09033 2.09618 2.09667 2.04199 2.16416 2.07703 2.10454 2.08925 2.08939 2.10033 2.09491 2.08794 2.09500 2.09122 2.09692 2.09922 2.08809 2.09587 2.09012 2.09651 2.09655 2.16383 2.04235 2.07698 2.10029 2.09509 2.08780 2.10462 2.08923 2.08934 2.09927 2.08821 2.09570 2.09493 2.09116 2.09705 2.09015 2.09676 2.09627 2.94079 -0.19803 -1.50947 1.63490 -1.48294 1.66408 2.96730 -0.16887 -0.16903 2.96491 1.66271 -1.48654 3.12764 -0.01143 -0.01658 3.12753 -3.13864 -0.00125 0.00577 -3.14002 0.01598 -3.13556 -3.12813 0.00352 0.00563 -3.14054 -3.13179 0.00523 -0.00439 3.13230 -3.13600 0.00068 -0.00637 3.14014 3.13982 0.00314 3.12989 -0.00828 -0.01684 3.12817 -3.14136 -0.00407 0.00576 -3.14013 0.01643 -3.13516 -3.12858 0.00301 0.00574 -3.14051 -3.13158 0.00536 -0.00475 3.13232 -3.13631 0.00076 -0.00629 3.13983 3.13998 0.00291 3.13961 -0.00600 0.00582 -3.13979 3.13195 -0.00634 -0.01690 3.12800 0.00570 -3.14005 -3.13189 0.00554 0.01645 -3.13548 -3.12845 0.00281 -0.00629 3.14001 3.13948 0.00260 -0.00474 3.13215 -3.13595 0.00093 -0.00000 -0.00001 -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 -0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00002 -0.00003 -0.00002 0.00000 0.00001 0.00000 0.00002 -0.00000 -0.00002 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00003 -0.00004 -0.00003 0.00003 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00003 0.00002 -0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00003 -0.00003 0.00000 0.00000 -0.00002 0.00002 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00002 0.00002 0.00042 0.00044 0.00037 0.00039 -0.00050 -0.00061 -0.00046 -0.00057 0.00012 0.00016 0.00011 0.00015 -0.00002 -0.00003 -0.00004 -0.00005 0.00000 0.00001 0.00002 0.00003 0.00002 0.00004 0.00003 0.00005 0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00000 -0.00003 -0.00003 -0.00001 -0.00002 0.00000 -0.00011 -0.00014 -0.00001 -0.00004 0.00011 0.00012 -0.00000 0.00001 -0.00000 0.00002 0.00003 0.00005 0.00001 0.00000 -0.00000 -0.00001 0.00001 -0.00001 -0.00000 -0.00003 -0.00002 0.00001 -0.00001 0.00001 0.00003 0.00003 -0.00001 -0.00001 -0.00004 -0.00005 0.00000 -0.00001 0.00002 0.00000 0.00001 -0.00000 0.00000 0.00002 0.00002 0.00004 -0.00001 0.00001 0.00000 0.00002 0.00000 -0.00002 -0.00001 -0.00004 -0.00001 -0.00002 0.00000 0.00002 -0.00003 -0.00002 0.00000 0.00001 0.00000 0.00002 -0.00000 -0.00002 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00003 -0.00004 -0.00003 0.00003 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00003 0.00002 -0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00003 -0.00003 0.00000 0.00000 -0.00002 0.00002 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00002 0.00002 0.00042 0.00044 0.00037 0.00039 -0.00050 -0.00061 -0.00046 -0.00057 0.00012 0.00016 0.00011 0.00015 -0.00002 -0.00003 -0.00004 -0.00005 0.00000 0.00001 0.00002 0.00003 0.00002 0.00004 0.00003 0.00005 0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00000 -0.00003 -0.00003 -0.00001 -0.00002 0.00000 -0.00011 -0.00014 -0.00001 -0.00004 0.00011 0.00012 -0.00000 0.00001 -0.00000 0.00002 0.00003 0.00005 0.00001 0.00000 -0.00000 -0.00001 0.00001 -0.00001 -0.00000 -0.00003 -0.00002 0.00001 -0.00001 0.00001 0.00003 0.00003 -0.00001 -0.00001 -0.00004 -0.00005 0.00000 -0.00001 0.00002 0.00000 0.00001 -0.00000 0.00000 0.00002 0.00002 0.00004 -0.00001 0.00001 0.00000 0.00002 0.00000 -0.00002 -0.00001 -0.00004 3.47366 3.47361 3.47365 2.65087 2.64654 2.63325 2.06834 2.63661 2.06521 2.63777 2.06582 2.63585 2.06597 2.06566 2.65121 2.64623 2.63303 2.06849 2.63687 2.06507 2.63801 2.06584 2.63558 2.06596 2.06564 2.64632 2.65128 2.63682 2.06511 2.63300 2.06846 2.63559 2.06598 2.63799 2.06584 2.06566 1.77682 1.77833 1.77830 2.04260 2.16345 2.07713 2.10455 2.08901 2.08963 2.10030 2.09503 2.08785 2.09486 2.09109 2.09720 2.09907 2.08839 2.09571 2.09033 2.09619 2.09666 2.04197 2.16417 2.07703 2.10453 2.08925 2.08940 2.10033 2.09488 2.08796 2.09500 2.09121 2.09693 2.09921 2.08809 2.09587 2.09012 2.09652 2.09653 2.16386 2.04232 2.07698 2.10029 2.09507 2.08782 2.10462 2.08923 2.08933 2.09927 2.08821 2.09570 2.09493 2.09115 2.09706 2.09015 2.09674 2.09629 2.94121 -0.19759 -1.50910 1.63529 -1.48344 1.66347 2.96684 -0.16943 -0.16891 2.96507 1.66282 -1.48639 3.12763 -0.01146 -0.01662 3.12748 -3.13864 -0.00124 0.00580 -3.13999 0.01599 -3.13552 -3.12811 0.00356 0.00564 -3.14054 -3.13178 0.00522 -0.00437 3.13229 -3.13600 0.00066 -0.00640 3.14013 3.13980 0.00314 3.12978 -0.00842 -0.01685 3.12813 -3.14125 -0.00394 0.00576 -3.14012 0.01643 -3.13515 -3.12855 0.00306 0.00575 -3.14051 -3.13158 0.00535 -0.00473 3.13231 -3.13631 0.00073 -0.00631 3.13983 3.13997 0.00293 3.13964 -0.00596 0.00581 -3.13980 3.13191 -0.00639 -0.01690 3.12798 0.00572 -3.14005 -3.13187 0.00554 0.01645 -3.13546 -3.12843 0.00284 -0.00630 3.14002 3.13949 0.00262 -0.00473 3.13213 -3.13597 0.00090 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000002 0.001499 0.000448 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.089295e-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 R33 R34 R35 R36 1 1 1 2 2 3 3 4 4 5 5 7 7 9 13 13 14 14 15 15 16 16 18 18 20 24 24 25 25 26 26 27 27 29 29 31 2 13 24 3 4 5 6 7 8 9 10 9 11 12 14 15 16 17 18 19 20 21 20 22 23 25 26 27 28 29 30 31 32 31 33 34 1.8382 1.8382 1.8382 1.4028 1.4005 1.3935 1.0945 1.3952 1.0929 1.3958 1.0932 1.3948 1.0933 1.0931 1.403 1.4003 1.3933 1.0946 1.3954 1.0928 1.396 1.0932 1.3947 1.0933 1.0931 1.4004 1.403 1.3953 1.0928 1.3933 1.0946 1.3947 1.0933 1.396 1.0932 1.0931 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A54 A55 A56 A57 2 2 13 1 1 3 2 2 5 2 2 7 3 3 9 4 4 9 5 5 7 1 1 14 13 13 16 13 13 18 14 14 20 15 15 20 16 16 18 1 1 25 24 24 27 24 24 29 25 25 31 26 26 31 27 27 29 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 13 13 13 14 14 14 15 15 15 16 16 16 18 18 18 20 20 20 24 24 24 25 25 25 26 26 26 27 27 27 29 29 29 31 31 31 13 24 24 3 4 4 5 6 6 7 8 8 9 10 10 9 11 11 7 12 12 14 15 15 16 17 17 18 19 19 20 21 21 20 22 22 18 23 23 25 26 26 27 28 28 29 30 30 31 32 32 31 33 33 29 34 34 101.8043 101.8928 101.8913 117.0342 123.955 119.0106 120.582 119.6911 119.7267 120.3382 120.037 119.6244 120.0266 119.8109 120.1601 120.2679 119.6565 120.075 119.7672 120.1021 120.1301 116.9972 123.9972 119.0048 120.5813 119.7051 119.7133 120.3401 120.0293 119.6301 120.0348 119.8183 120.1444 120.2764 119.6387 120.0843 119.7548 120.1213 120.1234 123.9782 117.018 119.0023 120.3376 120.0401 119.622 120.5857 119.7039 119.7101 120.2792 119.6454 120.0749 120.0306 119.8147 120.152 119.7568 120.1355 120.1072 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 13 13 24 24 2 2 24 24 2 2 13 13 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 10 10 4 4 11 11 1 1 15 15 1 1 14 14 13 13 17 17 13 13 19 19 14 14 21 21 15 15 22 22 1 1 26 26 1 1 25 25 24 24 28 28 24 24 30 30 25 25 32 32 26 26 33 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 29 29 29 2 2 2 2 13 13 13 13 24 24 24 24 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 9 9 9 9 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 20 20 20 20 20 20 20 20 25 25 25 25 26 26 26 26 27 27 27 27 29 29 29 29 31 31 31 31 31 31 31 3 4 3 4 14 15 14 15 25 26 25 26 5 6 5 6 7 8 7 8 9 10 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 def2SVP (5D, 7F) 34 34 34 1.00e+00 60 F 0.000000 1.838189 0.000000 2.773214 1.402768 0.000000 2.866383 1.400503 2.415512 0.000000 4.090741 2.428683 1.393465 2.791113 0.000000 2.863944 2.164885 1.094519 3.408662 2.156913 0.000000 4.154025 2.425290 2.785641 1.395227 2.413954 3.880117 0.000000 3.030013 2.165181 3.409818 1.092858 3.883927 4.316607 2.156023 0.000000 4.641760 2.805697 2.415929 2.419522 1.395836 3.406249 1.394838 3.406506 0.000000 4.928345 3.416842 2.156711 3.884289 1.093186 2.479667 3.406618 4.977111 2.162567 0.000000 5.022726 3.413030 3.878897 2.156705 3.406286 4.973364 1.093266 2.476391 2.160831 4.311919 0.000000 5.734618 3.898798 3.407107 3.410262 2.161880 4.308507 2.161281 4.307675 1.093101 2.493309 2.491411 0.000000 1.838169 2.853112 4.163845 3.076855 5.267183 4.540528 4.457249 2.570387 5.388256 6.254787 5.006428 6.436668 0.000000 2.772816 3.540357 4.766712 3.604825 5.770822 5.162086 4.851445 3.058303 5.807521 6.743327 5.296108 6.799806 1.402958 0.000000 2.866769 3.736012 5.088537 3.671088 6.096841 5.534495 4.977878 2.911901 6.053462 7.118934 5.343023 7.052738 1.400331 2.415456 0.000000 4.090363 4.748121 6.030681 4.510612 6.922584 6.510638 5.644097 3.722310 6.758661 7.933540 5.853751 7.677394 2.428733 1.393342 2.791021 0.000000 2.863482 3.511775 4.518205 3.770009 5.509415 4.816061 4.908151 3.495111 5.674983 6.394257 5.451949 6.648356 2.165270 1.094596 3.408767 2.156723 0.000000 4.154383 4.900488 6.292917 4.571422 7.203321 6.812755 5.762401 3.611317 6.979728 8.261636 5.906812 7.911686 2.425292 2.785552 1.395375 2.413789 3.880109 0.000000 3.030631 3.857427 5.108464 3.878232 6.103864 5.509646 5.123658 3.257404 6.113182 7.084470 5.525221 7.098936 2.164885 3.409692 1.092786 3.883762 4.316673 2.156158 0.000000 4.641907 5.322542 6.698194 4.933561 7.568530 7.233958 6.061665 3.966471 7.296588 8.626103 6.143241 8.197287 2.805901 2.416038 2.419624 1.395969 3.406332 1.394689 3.406524 0.000000 4.927918 5.489121 6.684593 5.222191 7.506415 7.155072 6.234151 4.495046 7.310571 8.482239 6.383835 8.171524 3.416978 2.156687 3.884208 1.093195 2.479485 3.406378 4.976956 2.162529 0.000000 5.023040 5.722602 7.102615 5.314261 7.963154 7.640822 6.422599 4.328471 7.670939 9.023357 6.468110 8.559484 3.412870 3.878799 2.156641 3.406242 4.973347 1.093258 2.476301 2.160789 4.311813 0.000000 5.734755 6.360900 7.736804 5.865337 8.547612 8.303725 6.898531 4.853340 8.181894 9.614008 6.851990 9.028186 3.898992 3.407287 3.410303 2.162196 4.308653 2.161068 4.307616 1.093092 2.493500 2.491296 0.000000 1.838174 2.854906 3.559469 3.721296 4.763170 3.544523 4.889759 3.830392 5.324406 5.511142 5.705293 6.362837 2.854860 4.167886 3.076647 5.271120 4.545720 4.458362 2.566712 5.391174 6.259550 5.006242 6.439674 0.000000 2.866566 3.076312 3.618585 3.654763 4.520440 3.795519 4.556809 3.852381 4.930452 5.238561 5.293194 5.861940 3.736957 5.084992 3.679989 6.094539 5.527532 4.985753 2.929150 6.056076 7.114450 5.354315 7.055519 1.400377 0.000000 2.773146 4.167875 4.794651 5.071716 6.055335 4.565501 6.281520 5.073727 6.704841 6.720518 7.081304 7.744034 3.544866 4.782502 3.596525 5.785796 5.184318 4.847889 3.033428 5.814542 6.763054 5.285712 6.807167 1.402989 2.415492 0.000000 4.154217 4.457780 4.871108 4.958587 5.660444 4.943633 5.744841 5.090620 6.060371 6.260871 6.394889 6.896966 4.902992 6.293624 4.579319 7.205470 6.811213 5.771124 3.623340 6.985401 8.262603 5.918102 7.917875 2.425275 1.395345 2.785492 0.000000 3.030454 2.566568 3.058130 2.899889 3.718325 3.500845 3.597282 3.244467 3.956100 4.493606 4.312327 4.842495 3.856512 5.096338 3.892989 6.093550 5.489972 5.135155 3.289080 6.113019 7.068939 5.544232 7.098772 2.165059 1.092808 3.409826 2.156061 0.000000 4.090633 5.270876 5.801626 6.076527 6.950722 5.562248 7.188207 6.063110 7.575060 7.548978 7.935434 8.554864 4.753389 6.046939 4.504815 6.939371 6.532611 5.643066 3.700131 6.768260 7.955371 5.845499 7.687783 2.428801 2.791107 1.393328 2.413811 3.883871 0.000000 2.863986 4.545893 5.191339 5.520119 6.537482 4.864307 6.804351 5.477077 7.243491 7.193335 7.622754 8.314177 3.516781 4.541066 3.755232 5.530233 4.850112 4.899308 3.459887 5.682346 6.422814 5.433139 6.656055 2.165273 3.408788 1.094581 3.880033 4.316826 2.156663 0.000000 4.641940 5.390657 5.834956 6.032281 6.783364 5.722854 6.962127 6.073327 7.299844 7.349269 7.640542 8.185446 5.326867 6.707522 4.934934 7.579179 7.245054 6.066259 3.960731 7.305380 8.638916 6.145281 8.206935 2.805903 2.419637 2.415968 1.394694 3.406495 1.395961 3.406240 0.000000 5.022894 5.005652 5.311052 5.324292 5.865448 5.480701 5.887688 5.495300 6.138447 6.405047 6.439025 6.846410 5.724744 7.099562 5.326269 7.961893 7.633179 6.434936 4.349660 7.676399 9.019079 6.486225 8.565537 3.412927 2.156697 3.878752 1.093271 2.476264 3.406205 4.973283 2.160705 0.000000 4.928218 6.259263 6.777157 7.098091 7.965546 6.451735 8.246531 7.041244 8.634818 8.530721 8.994255 9.623837 5.495255 6.706093 5.212885 7.528772 7.184984 6.230549 4.465214 7.322213 8.512191 6.369795 8.184331 3.417008 3.884293 2.156635 3.406444 4.977064 1.093195 2.479349 2.162601 4.311809 0.000000 5.734798 6.439123 6.828478 7.030473 7.703970 6.698412 7.892658 7.056929 8.200813 8.213865 8.526094 9.032098 6.365665 7.747206 5.867067 8.559814 8.316056 6.903956 4.847690 8.192115 9.628811 6.854706 9.039606 3.899006 3.410396 3.407146 2.161211 4.307668 2.162048 4.308451 1.093103 2.491358 2.493390 0.000000 0.3585944 0.3582011 0.2123001 1 -1034.80681925 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 46.8260, EpsInf= 2.0079) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1805508263. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.90D-14 1.00D-09 XBig12= 2.36D+02 6.19D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.90D-14 1.00D-09 XBig12= 2.61D+01 6.44D-01. 102 vectors produced by pass 2 Test12= 1.90D-14 1.00D-09 XBig12= 2.46D-01 4.47D-02. 102 vectors produced by pass 3 Test12= 1.90D-14 1.00D-09 XBig12= 1.25D-03 3.44D-03. 102 vectors produced by pass 4 Test12= 1.90D-14 1.00D-09 XBig12= 3.57D-06 1.69D-04. 95 vectors produced by pass 5 Test12= 1.90D-14 1.00D-09 XBig12= 4.91D-09 6.57D-06. 22 vectors produced by pass 6 Test12= 1.90D-14 1.00D-09 XBig12= 5.80D-12 2.66D-07. 3 vectors produced by pass 7 Test12= 1.90D-14 1.00D-09 XBig12= 5.96D-15 7.16D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 630 with 105 vectors. Isotropic polarizability for W= 0.000000 308.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT4974S 2025-11-12T11:11:30.000 -10.24295 -10.24290 -10.24213 -10.24200 -10.24199 -10.24057 -10.24044 -10.24043 -10.23995 -10.23990 -10.23990 -10.23975 -10.23967 -10.23966 -6.61259 -4.75299 -4.75299 -4.74808 -0.88426 -0.87546 -0.87541 -0.79265 -0.76486 -0.76482 -0.76322 -0.75868 -0.75865 -0.66711 -0.62147 -0.62130 -0.61921 -0.60862 -0.60857 -0.57240 -0.53198 -0.53194 -0.50558 -0.47206 -0.47196 -0.47160 -0.45799 -0.45797 -0.45026 -0.43398 -0.43323 -0.43319 -0.42108 -0.42086 -0.39043 -0.38737 -0.38717 -0.37546 -0.35523 -0.35519 -0.35463 -0.33532 -0.33519 -0.29430 -0.27631 -0.27612 -0.27581 -0.26827 -0.26822 -0.23000 -0.02495 -0.02470 -0.02048 -0.00683 -0.00208 -0.00195 0.06709 0.06768 0.08438 0.10072 0.10081 0.11983 0.12401 0.12426 0.13469 0.14458 0.14465 0.14602 0.15347 0.15366 0.16891 0.17292 0.17761 0.17785 0.18701 0.18721 0.20145 0.25743 0.28354 0.28418 0.29316 0.29807 0.29841 0.29947 0.30329 0.30375 0.31907 0.31977 0.33445 0.37151 0.38404 0.38507 0.39528 0.39614 0.39881 0.41762 0.42009 0.42066 0.43002 0.44117 0.44479 0.44509 0.45585 0.45612 0.45779 0.47686 0.47713 0.49301 0.49639 0.49666 0.49699 0.50179 0.50222 0.51623 0.52904 0.52916 0.53040 0.55882 0.55918 0.55983 0.57287 0.57319 0.59372 0.61323 0.61695 0.61729 0.61930 0.65533 0.65629 0.65970 0.66025 0.66518 0.66967 0.67913 0.67955 0.68544 0.68614 0.68649 0.70411 0.70565 0.71217 0.71258 0.72118 0.72385 0.72476 0.72588 0.73478 0.75023 0.75057 0.75132 0.75659 0.75704 0.77811 0.77871 0.77963 0.78956 0.80825 0.80871 0.80915 0.82391 0.82524 0.84739 0.86883 0.86898 0.88231 0.92751 0.92780 0.94077 0.97774 0.97822 0.98382 1.00418 1.00490 1.02935 1.02978 1.04146 1.09153 1.11379 1.11488 1.17155 1.17203 1.17659 1.20339 1.20391 1.22368 1.24486 1.24792 1.24860 1.25563 1.25588 1.25714 1.26962 1.28405 1.28447 1.28650 1.31416 1.31448 1.31933 1.32687 1.32970 1.33065 1.37327 1.37399 1.51750 1.53916 1.53964 1.56169 1.56357 1.56523 1.67668 1.67686 1.67983 1.69842 1.69852 1.70672 1.72015 1.72023 1.72759 1.74902 1.75641 1.75661 1.75939 1.75968 1.76363 1.76906 1.77306 1.77414 1.77464 1.78168 1.78187 1.80761 1.80896 1.80990 1.83991 1.84381 1.84396 1.86509 1.86517 1.89540 1.90955 1.90993 1.92805 1.96145 1.96150 1.96167 1.96797 1.97446 1.97466 1.99407 1.99450 1.99515 2.00370 2.00405 2.00842 2.03526 2.07913 2.07928 2.11735 2.12086 2.12099 2.15598 2.15825 2.15894 2.16479 2.20075 2.20164 2.20291 2.23914 2.23955 2.29498 2.29653 2.29675 2.30753 2.31122 2.31152 2.31951 2.31998 2.32093 2.34508 2.34949 2.35001 2.35994 2.36593 2.36608 2.37762 2.42125 2.42201 2.53948 2.54051 2.54068 2.62256 2.62490 2.62535 2.63327 2.63929 2.63949 2.65308 2.65345 2.65350 2.74510 2.74512 2.74834 2.75669 2.76072 2.76103 2.83568 2.84098 2.84195 2.88542 2.89714 2.89832 2.89874 2.90312 2.90320 3.03907 3.05358 3.05387 3.12859 3.12869 3.13589 3.22231 3.22253 3.22270 3.61614 3.62389 3.62400 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 31 32 33 34 P C C C C H C H C H H H C C C C H C H C H H H C C C C H C H C H H H 0.373158 -0.226625 -0.009962 -0.019423 -0.041929 0.044252 -0.036230 0.050300 -0.036571 0.051537 0.049043 0.051926 -0.225711 -0.010255 -0.020316 -0.041880 0.044302 -0.036331 0.050522 -0.036858 0.051454 0.048885 0.051793 -0.226330 -0.020417 -0.010583 -0.035942 0.050443 -0.041787 0.044302 -0.036816 0.048855 0.051427 0.051769 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 7 9 13 14 15 16 18 20 24 25 26 27 29 31 P C C C C C C C C C C C C C C C C C C 0.373158 -0.226625 0.034289 0.030877 0.009608 0.012813 0.015355 -0.225711 0.034047 0.030206 0.009573 0.012554 0.014935 -0.226330 0.030026 0.033719 0.012913 0.009640 0.014953 0.00000 311.956 -27.758 285.127 -4.771 -6.897 329.583 322.647 -16.256 306.937 -2.888 -3.692 333.753 -7.6052 -5.8155 -4.1091 -0.0009 -0.0005 0.0015 18.6123 24.6514 46.3506 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 85 86 87 88 89 90 91 92 93 94 95 96 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.3816 24.5617 46.3374 52.0581 53.1694 65.8589 187.0283 202.8896 204.5402 251.6633 265.2274 265.8418 408.5793 410.4165 412.6155 416.1391 438.1705 438.3344 512.0728 513.2846 521.6810 627.4266 627.5264 627.5565 698.7389 715.1255 715.2413 722.4042 723.7204 724.3510 774.9932 775.7048 776.6327 872.7053 873.4763 874.9469 950.7665 951.8405 952.8587 1012.1345 1012.1564 1012.9147 1013.8227 1014.4255 1015.2606 1036.0970 1037.2602 1037.8730 1056.4420 1056.6112 1056.6938 1100.0095 1100.4835 1100.7424 1125.2321 1125.2774 1130.7933 1156.0037 1156.6096 1156.7657 1182.0501 1182.6188 1183.6487 1315.8859 1318.3344 1318.8767 1385.7269 1388.7094 1388.8913 1468.3186 1469.8870 1470.1463 1514.0097 1514.2108 1514.5050 1653.0574 1654.3070 1654.4961 1669.5174 1669.6261 1671.4751 3193.3860 3193.7819 3194.9188 3205.1059 3205.2153 3205.4490 3212.9452 3213.2981 3213.7439 3219.4897 3219.6107 3219.9839 3227.9337 3228.0760 3228.4156 3.7421 3.7421 3.6846 5.1964 5.2434 5.1462 4.5028 4.5939 4.5869 5.4778 4.6865 4.7023 2.8746 2.9260 4.4146 3.4914 7.6109 7.6199 3.8822 3.8608 4.0328 6.3580 6.3656 6.3679 6.3579 6.2318 6.2919 1.5890 1.5873 1.5891 2.0077 2.0073 2.0057 1.2519 1.2512 1.2507 1.3822 1.3814 1.3812 1.8333 1.9837 3.2228 2.5788 2.4595 1.9744 1.3392 1.3406 1.3418 2.4511 2.4591 2.4669 1.4630 1.4661 1.4653 2.9627 2.9613 2.8910 1.0623 1.0627 1.0623 1.1070 1.1072 1.1054 1.3729 1.3541 1.3538 6.5710 7.0862 7.1245 2.4139 2.4296 2.4273 2.3121 2.3178 2.3340 6.3184 6.3582 6.3640 6.4034 6.4051 6.4305 1.0902 1.0902 1.0900 1.0878 1.0877 1.0877 1.0921 1.0921 1.0921 1.0967 1.0966 1.0965 1.1011 1.1011 1.1011 0.0007 0.0013 0.0047 0.0083 0.0087 0.0132 0.0928 0.1114 0.1131 0.2044 0.1942 0.1958 0.2827 0.2904 0.4428 0.3562 0.8609 0.8626 0.5998 0.5993 0.6466 1.4747 1.4769 1.4776 1.8289 1.8777 1.8964 0.4886 0.4898 0.4912 0.7105 0.7116 0.7128 0.5617 0.5624 0.5641 0.7361 0.7374 0.7389 1.1065 1.1974 1.9482 1.5617 1.4912 1.1991 0.8471 0.8498 0.8516 1.6117 1.6176 1.6229 1.0430 1.0461 1.0461 2.2102 2.2093 2.1781 0.8364 0.8376 0.8375 0.9113 0.9124 0.9125 1.4006 1.3866 1.3874 7.4343 8.0517 8.0973 3.0663 3.0928 3.0910 3.1226 3.1310 3.1542 10.1726 10.2522 10.2639 10.5158 10.5200 10.5851 6.5505 6.5518 6.5553 6.5842 6.5840 6.5850 6.6422 6.6437 6.6456 6.6973 6.6972 6.6986 6.7598 6.7602 6.7616 0.3408 0.3487 0.0998 0.2006 0.1908 0.6972 0.5277 1.8860 1.9459 1.6308 0.9421 0.8928 1.7695 2.0526 1.8490 0.6587 11.8504 12.3104 53.3511 53.5888 46.2907 0.5491 0.6291 0.7948 1.9455 8.2306 8.4025 75.2158 75.7168 74.0186 26.4994 31.4663 32.0162 0.2448 0.2758 0.2642 2.2779 2.0128 1.8957 1.0310 2.1947 3.9062 4.4093 1.5642 0.5105 0.0403 0.0301 0.0487 12.7305 12.7523 5.3372 11.1090 10.8021 6.1943 28.2960 28.3618 4.9499 0.0421 0.0511 0.0893 4.1442 4.3163 0.4722 6.0381 3.1690 3.2285 0.0100 1.2076 1.2697 38.5625 19.9342 20.3228 22.2480 18.8829 10.1711 0.0039 0.2058 0.2335 3.8313 3.7089 0.0214 3.3433 3.4412 3.3746 0.0759 0.0705 0.0802 2.1432 3.4051 4.6671 9.3607 11.4134 13.2751 20.0067 15.8430 10.0387 -0.02 0.01 0.02 -0.02 -0.02 0.01 0.01 -0.03 0.04 -0.03 -0.03 -0.03 0.01 -0.05 0.04 0.02 -0.02 0.07 -0.03 -0.05 -0.04 -0.05 -0.02 -0.06 -0.01 -0.06 -0.00 0.03 -0.06 0.06 -0.05 -0.06 -0.07 -0.01 -0.08 -0.01 0.00 0.02 0.01 0.06 0.09 -0.08 -0.05 -0.04 0.08 0.07 0.10 -0.08 0.10 0.14 -0.14 -0.04 -0.03 0.08 -0.10 -0.10 0.15 0.02 0.04 -0.00 0.12 0.16 -0.15 -0.08 -0.08 0.14 0.03 0.05 -0.01 -0.00 0.00 0.00 -0.07 0.18 0.06 0.08 -0.17 -0.06 -0.06 0.19 0.05 -0.14 0.32 0.11 0.09 -0.17 -0.08 0.14 -0.31 -0.11 0.02 0.01 -0.02 -0.12 0.33 0.09 0.16 -0.31 -0.13 0.03 0.01 -0.03 -0.01 0.01 -0.02 0.00 0.01 -0.00 0.16 0.02 0.11 -0.14 -0.01 -0.11 0.17 0.02 0.12 0.27 0.04 0.19 -0.13 -0.01 -0.11 -0.26 -0.02 -0.21 0.03 0.00 0.01 0.29 0.03 0.21 -0.24 -0.03 -0.19 0.04 0.00 0.01 -0.00 0.01 -0.00 -0.07 -0.04 0.11 0.09 0.08 -0.09 -0.06 -0.04 0.12 -0.14 -0.09 0.18 0.10 0.08 -0.08 0.14 0.12 -0.18 0.03 0.03 0.03 -0.12 -0.08 0.21 0.17 0.13 -0.15 0.04 0.03 0.04 -0.02 -0.01 -0.01 -0.03 0.02 0.01 -0.02 -0.06 -0.04 -0.04 0.00 0.02 -0.03 0.05 0.03 -0.02 -0.08 -0.03 -0.01 -0.08 -0.06 -0.03 -0.05 -0.01 -0.04 0.03 0.04 -0.02 -0.12 -0.05 -0.04 -0.06 -0.00 -0.00 -0.02 -0.01 0.00 -0.01 -0.00 -0.11 -0.02 -0.09 0.12 0.01 0.09 -0.10 -0.01 -0.08 -0.20 -0.03 -0.16 0.13 0.02 0.10 0.20 0.02 0.15 0.02 0.00 0.01 -0.19 -0.02 -0.15 0.22 0.03 0.17 0.02 0.01 0.02 0.00 -0.01 -0.01 -0.07 -0.09 0.10 0.08 0.07 -0.11 -0.06 -0.08 0.09 -0.13 -0.15 0.18 0.10 0.08 -0.12 0.14 0.12 -0.19 0.02 0.00 -0.02 -0.12 -0.14 0.17 0.16 0.14 -0.21 0.03 0.01 -0.03 -0.01 -0.01 -0.00 -0.05 0.10 0.05 0.02 -0.10 -0.04 -0.06 0.13 0.06 -0.07 0.17 0.08 0.01 -0.08 -0.03 0.06 -0.19 -0.08 -0.04 0.04 0.03 -0.10 0.22 0.11 0.03 -0.15 -0.06 -0.05 0.06 0.04 -0.06 0.04 0.05 -0.05 0.01 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