Gaussian 16 GINC-EXP-4-44 TVU3 Title Card Required ES64L-G16RevC.01 11-Mar-2026 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 31 31 (5D, 7F) def2TZVPP RwB97XD def2TZVPP FOpt # opt=(gdiis,recalc=25) freq rwb97xd nosymm def2tzvpp 310.6271159999999 0 1 AuxInfo=1/0/N:1;2;3;4;16;17;18;19;21;23;26;15;10;11;12;13;14;27;9;5;6;7;8;20;22;24;25;28;29;30;31/rA:31nC0C0C0C0H0H0H0H0S0F0F0F0F0F0Cl0C0C0C0C0H0C0H0C0H0H0C0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3839,.5862,-.9878;-.3134,-.4045,-.0261;.2026,.4187,1.1769;.648,1.5313,.2054;-.2277,1.0105,-1.7803;1.2805,.1554,-1.4185;-.5314,.739,1.9103;1.0208,-.0869,1.6779;2.4383,2.0392,.3821;2.9181,.5178,.2692;2.5914,2.2295,-1.1985;2.1162,3.6112,.5141;2.3841,1.9225,1.9742;3.9662,2.428,.5179;-2.1217,-.3061,-.1733;.0804,-1.8513,-.1069;.3481,-2.4437,-1.3349;.148,-2.6284,1.0431;.6881,-3.7829,-1.4212;.2867,-1.8576,-2.2427;.4859,-3.9693,.9781;-.0707,-2.1872,2.0069;.7525,-4.5238,-.258;.9016,-4.2526,-2.3707;.5444,-4.5818,1.8664;-.3069,2.7271,.2003;-.4733,3.3451,1.445;.3001,3.8733,1.6402;-.0206,3.4318,-.5846;-1.2837,2.3231,-.0663;1.0182,-5.5587,-.316; g16 Output=BF_pH.log nprocshared=16 mem=30GB # opt=(gdiis,recalc=25) freq rwb97xd nosymm def2tzvpp 1/10=4,18=20,19=11,26=3,38=1,71=25/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=44,7=202,11=2,25=1,30=1,71=2,74=-58,116=1,140=1/1,2,3 4//1 5/5=2,38=5/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10 10/6=1,13=1,31=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,25=1,30=1/1,2,3,16 1/10=4,18=20,19=11,26=3,71=25/3(3) 2/9=110,15=1/2 7/9=1,25=1,30=1,44=-1/16 99//99 2/9=110,15=1/2 3/5=44,7=202,11=2,25=1,30=1,71=2,74=-58,116=1,140=1/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10 10/6=1,13=1,31=1/2 7/10=1,25=1,30=1/1,2,3,16 1/18=20,19=11,26=3,71=25/3(-8) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 7/9=1,25=1,30=1,44=-1/16 99/9=1/99 Title Card Required 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 1 2 2 2 3 3 3 4 4 9 9 9 9 9 16 16 17 17 18 18 19 19 21 21 23 26 26 26 27 2 4 5 6 3 15 16 4 7 8 9 26 10 11 12 13 14 17 18 19 20 21 22 23 24 23 25 31 27 29 30 28 1.5467 1.5449 1.0872 1.084 1.5463 1.8169 1.5017 1.5428 1.086 1.0845 1.8693 1.5303 1.5992 1.5994 1.6101 1.5973 1.5824 1.3895 1.3896 1.3843 1.0824 1.3843 1.0823 1.3807 1.0806 1.3807 1.0806 1.07 1.3996 1.093 1.0901 0.9567 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A58 A59 A60 A61 2 2 2 4 4 5 1 1 1 3 3 15 2 2 2 4 4 7 1 1 1 3 3 9 4 4 4 4 10 10 10 11 11 12 12 13 2 2 17 16 16 19 16 16 21 17 17 23 18 18 23 19 19 21 4 4 4 27 27 29 26 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 9 9 9 9 9 9 9 9 9 9 9 9 16 16 16 17 17 17 18 18 18 19 19 19 21 21 21 23 23 23 26 26 26 26 26 26 27 4 5 6 5 6 6 3 15 16 15 16 16 4 7 8 7 8 8 3 9 26 9 26 26 10 11 12 13 11 13 14 12 14 13 14 14 17 18 18 19 20 20 21 22 22 23 24 24 23 25 25 21 31 31 27 29 30 29 30 30 28 89.3522 116.7192 111.4303 114.8594 114.1108 109.3163 89.5621 111.3228 117.7406 111.4874 117.8539 107.9859 89.4444 117.1864 111.283 114.0603 114.1619 109.6051 89.7606 113.7678 111.638 114.3874 112.6704 112.6846 91.2723 91.7495 94.6706 92.4026 90.8426 90.634 87.1413 89.0839 87.8868 89.0141 86.9167 88.0061 120.5854 120.4721 118.9206 120.9902 119.9684 119.0405 120.9792 119.9401 119.0799 118.5543 121.5901 119.8555 118.5649 121.5775 119.8577 121.9886 119.0037 119.0077 114.5963 110.042 105.6894 112.6462 105.9394 107.3427 109.2198 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A62 A63 A64 A65 A66 A67 4 10 11 4 10 11 9 9 9 9 9 9 14 12 13 14 12 13 10 4 4 10 4 4 -1 -1 -1 -2 -2 -2 178.4136 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 185.9429 184.1521 179.6107 179.8945 181.5702 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 D85 D86 D87 D88 D89 D90 4 4 4 5 5 5 6 6 6 2 2 2 5 5 5 6 6 6 1 1 1 15 15 15 16 16 16 1 1 3 3 15 15 2 2 2 7 7 7 8 8 8 1 1 1 1 3 3 3 3 26 26 26 26 1 1 1 3 3 3 9 9 9 2 2 18 18 2 2 17 17 16 16 20 20 16 16 22 22 17 17 24 24 18 18 25 25 4 29 30 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 26 26 26 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 3 3 3 3 3 3 3 3 3 16 16 16 16 16 16 4 4 4 4 4 4 4 4 4 9 9 9 9 9 9 9 9 9 9 9 9 26 26 26 26 26 26 26 26 26 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 23 23 23 23 23 23 23 23 27 27 27 3 15 16 3 15 16 3 15 16 3 9 26 3 9 26 3 9 26 4 7 8 4 7 8 4 7 8 17 18 17 18 17 18 1 9 26 1 9 26 1 9 26 10 11 12 13 10 11 12 13 10 11 12 13 27 29 30 27 29 30 27 29 30 19 20 19 20 21 22 21 22 23 24 23 24 23 25 23 25 21 31 21 31 19 31 19 31 28 28 28 -10.3362 102.6334 -131.9296 -128.0455 -15.076 110.361 105.413 -141.6175 -16.1805 10.3601 127.0611 -104.033 129.7221 -113.5769 15.3289 -102.9219 13.7791 142.685 10.3504 127.3107 -105.4679 -102.4663 14.494 141.7154 131.8466 -111.1931 16.0283 -38.0293 143.6932 -143.5835 38.1389 89.0335 -89.2441 -10.3625 -126.5063 103.0828 -130.1018 113.7544 -16.6565 102.8096 -13.3342 -143.745 -49.5072 41.3749 130.5983 -140.1953 51.7164 142.5985 -128.1781 -38.9717 -177.8797 -86.9977 2.2258 91.4322 157.9177 -73.9302 41.6675 58.6626 -173.1853 -57.5876 -72.6063 55.5458 171.1435 -178.8138 0.8389 -0.5098 179.1429 178.7987 -0.852 0.4927 -179.1579 0.1911 -179.7806 -179.4647 0.5636 -0.1577 179.8062 179.4959 -0.5402 0.1573 -179.7732 -179.8705 0.199 -0.1738 179.7567 179.8616 -0.2078 75.7969 -51.0283 -168.0969 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 31 1.00e+00 60 F Berny optimization. local minimum Step number 2 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00324 0.00339 0.00534 0.00563 0.01199 0.01483 0.01675 0.01758 0.01826 0.01933 0.02247 0.02443 0.02551 0.02733 0.02948 0.03009 0.03201 0.03948 0.04131 0.04276 0.04781 0.04853 0.05007 0.05250 0.05815 0.05983 0.06427 0.07204 0.07557 0.09398 0.09661 0.10262 0.10354 0.10744 0.11197 0.11319 0.11587 0.12235 0.12669 0.12912 0.14214 0.15267 0.15573 0.16565 0.17849 0.18585 0.19181 0.19282 0.19731 0.19791 0.20943 0.21178 0.21343 0.22337 0.22401 0.23943 0.24184 0.25375 0.26233 0.27940 0.28873 0.29081 0.30727 0.31328 0.32700 0.32882 0.34064 0.34354 0.34810 0.35188 0.35753 0.35950 0.36170 0.36494 0.36589 0.36725 0.38432 0.41531 0.41940 0.42193 0.42953 0.43549 0.47476 0.49005 0.49309 0.53003 0.55616 1 2 0.00012971 0.00000001 0.00000013 0.00000013 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 A62 A63 A64 A65 A66 A67 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 D85 D86 D87 D88 D89 D90 2.92260 2.91935 2.05459 2.04848 2.92189 3.43179 2.83996 2.91533 2.05214 2.04939 3.53258 2.89172 3.02119 3.02272 3.04390 3.01878 2.99136 2.62532 2.62545 2.61757 2.04601 2.61747 2.04586 2.61971 2.04419 2.61974 2.04417 2.04335 2.64528 2.06561 2.05992 1.80781 1.55921 2.03799 1.94349 2.00518 1.99190 1.90786 1.56312 1.94401 2.05534 1.94685 2.05735 1.88249 1.56081 2.04605 1.94090 1.99133 1.99273 1.91296 1.56646 1.98580 1.94822 1.99668 1.96688 1.96634 1.59370 1.60175 1.65251 1.61306 1.58574 1.58208 1.52078 1.55453 1.53354 1.55327 1.51622 1.53561 2.10296 2.10091 2.07903 2.10295 2.09283 2.08739 2.10275 2.09234 2.08808 2.09592 2.09027 2.09699 2.09614 2.09011 2.09694 2.08954 2.09681 2.09684 2.00073 1.92051 1.84446 1.96563 1.84889 1.87359 1.90572 3.11448 3.24621 3.21482 3.13485 3.13973 3.16952 -0.18248 1.79048 -2.30526 -2.23753 -0.26456 1.92287 1.83768 -2.47254 -0.28510 0.18289 2.21994 -1.81399 2.26710 -1.97904 0.27021 -1.79268 0.24436 2.49362 0.18273 2.22480 -1.83857 -1.78759 0.25448 2.47430 2.30379 -1.93733 0.28249 -0.66101 2.50638 -2.50378 0.66361 1.55641 -1.55939 -0.18293 -2.21020 1.79681 -2.27363 1.98228 -0.29389 1.79069 -0.23658 -2.51275 -0.86411 0.72234 2.27934 -2.44718 0.90261 2.48906 -2.23712 -0.68046 -3.10414 -1.51768 0.03932 1.59598 2.75701 -1.28960 0.72795 1.02479 -3.02183 -1.00427 -1.26666 0.96991 2.98746 -3.12428 0.01153 -0.00816 3.12765 3.12403 -0.01177 0.00787 -3.12792 0.00258 -3.13839 -3.13324 0.00897 -0.00201 3.13875 3.13379 -0.00863 0.00337 -3.13789 -3.13885 0.00307 -0.00365 3.13761 3.13877 -0.00315 1.31875 -0.89483 -2.93792 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 0.00007 0.00010 0.00001 0.00010 0.00001 0.00012 0.00002 0.00014 0.00002 0.00028 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00002 -0.00000 0.00002 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00002 0.00001 0.00003 -0.00004 0.00001 0.00003 -0.00004 -0.00004 0.00002 0.00002 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -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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0.00004 0.00004 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 0.00002 0.00002 0.00003 0.00003 0.00002 0.00003 0.00003 0.00002 0.00003 0.00002 0.00002 -0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00002 0.00004 -0.00002 0.00004 0.00000 -0.00006 0.00002 -0.00004 0.00003 0.00003 -0.00003 -0.00003 -0.00002 -0.00002 0.00004 0.00004 -0.00000 0.00000 0.00001 2.92260 2.91935 2.05459 2.04848 2.92189 3.43180 2.83996 2.91533 2.05214 2.04939 3.53258 2.89171 3.02119 3.02272 3.04391 3.01878 2.99137 2.62545 2.62557 2.61773 2.04603 2.61763 2.04588 2.61996 2.04424 2.62002 2.04423 2.04406 2.64528 2.06561 2.05991 1.80781 1.55921 2.03799 1.94349 2.00517 1.99190 1.90786 1.56312 1.94401 2.05531 1.94686 2.05736 1.88249 1.56081 2.04605 1.94090 1.99133 1.99274 1.91296 1.56646 1.98581 1.94822 1.99667 1.96690 1.96634 1.59370 1.60176 1.65251 1.61307 1.58574 1.58208 1.52078 1.55452 1.53354 1.55327 1.51622 1.53560 2.10289 2.10089 2.07912 2.10291 2.09275 2.08751 2.10270 2.09227 2.08820 2.09597 2.09052 2.09670 2.09618 2.09035 2.09666 2.08945 2.09685 2.09688 2.00074 1.92050 1.84447 1.96563 1.84889 1.87359 1.90571 3.11448 3.24621 3.21482 3.13485 3.13973 3.16953 -0.18245 1.79052 -2.30524 -2.23749 -0.26452 1.92290 1.83772 -2.47249 -0.28507 0.18286 2.21990 -1.81404 2.26706 -1.97909 0.27016 -1.79272 0.24432 2.49357 0.18270 2.22476 -1.83861 -1.78763 0.25443 2.47425 2.30373 -1.93740 0.28242 -0.66106 2.50633 -2.50382 0.66356 1.55635 -1.55945 -0.18290 -2.21017 1.79684 -2.27359 1.98232 -0.29385 1.79073 -0.23654 -2.51271 -0.86410 0.72236 2.27935 -2.44717 0.90262 2.48908 -2.23711 -0.68045 -3.10412 -1.51766 0.03934 1.59600 2.75705 -1.28957 0.72798 1.02482 -3.02180 -1.00426 -1.26663 0.96993 2.98748 -3.12428 0.01153 -0.00816 3.12765 3.12404 -0.01177 0.00789 -3.12792 0.00256 -3.13835 -3.13326 0.00901 -0.00201 3.13869 3.13381 -0.00867 0.00340 -3.13786 -3.13887 0.00304 -0.00368 3.13759 3.13881 -0.00311 1.31875 -0.89483 -2.93791 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000276 0.000028 0.000877 0.000130 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.832401e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 1 2 2 2 3 3 3 4 4 9 9 9 9 9 16 16 17 17 18 18 19 19 21 21 23 26 26 26 27 2 4 5 6 3 15 16 4 7 8 9 26 10 11 12 13 14 17 18 19 20 21 22 23 24 23 25 31 27 29 30 28 1.5466 1.5449 1.0872 1.084 1.5462 1.816 1.5028 1.5427 1.0859 1.0845 1.8694 1.5302 1.5987 1.5996 1.6108 1.5975 1.583 1.3893 1.3893 1.3852 1.0827 1.3851 1.0826 1.3863 1.0817 1.3863 1.0817 1.0813 1.3998 1.0931 1.0901 0.9566 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-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 A58 A59 A60 A61 2 2 2 4 4 5 1 1 1 3 3 15 2 2 2 4 4 7 1 1 1 3 3 9 4 4 4 4 10 10 10 11 11 12 12 13 2 2 17 16 16 19 16 16 21 17 17 23 18 18 23 19 19 21 4 4 4 27 27 29 26 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 9 9 9 9 9 9 9 9 9 9 9 9 16 16 16 17 17 17 18 18 18 19 19 19 21 21 21 23 23 23 26 26 26 26 26 26 27 4 5 6 5 6 6 3 15 16 15 16 16 4 7 8 7 8 8 3 9 26 9 26 26 10 11 12 13 11 13 14 12 14 13 14 14 17 18 18 19 20 20 21 22 22 23 24 24 23 25 25 21 31 31 27 29 30 29 30 30 28 89.336 116.7683 111.3538 114.8881 114.1272 109.3122 89.5602 111.3833 117.7621 111.5466 117.8773 107.8586 89.4277 117.2302 111.2054 114.0951 114.1752 109.6048 89.7516 113.7782 111.6249 114.4012 112.6942 112.6629 91.3124 91.7737 94.6817 92.4218 90.856 90.6466 87.134 89.0678 87.8656 88.9961 86.8727 87.9838 120.4907 120.3732 119.1199 120.4903 119.9103 119.5986 120.4785 119.8824 119.6383 120.0875 119.7636 120.1489 120.0999 119.7545 120.1456 119.7219 120.1381 120.14 114.6336 110.0369 105.6798 112.6226 105.9334 107.349 109.1895 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A62 A63 A64 A65 A66 4 10 11 4 10 9 9 9 9 9 14 12 13 14 12 10 4 4 10 4 -1 -1 -1 -2 -2 178.4464 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 185.9941 184.1955 179.6138 179.8932 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 D85 D86 D87 D88 D89 4 4 4 5 5 5 6 6 6 2 2 2 5 5 5 6 6 6 1 1 1 15 15 15 16 16 16 1 1 3 3 15 15 2 2 2 7 7 7 8 8 8 1 1 1 1 3 3 3 3 26 26 26 26 1 1 1 3 3 3 9 9 9 2 2 18 18 2 2 17 17 16 16 20 20 16 16 22 22 17 17 24 24 18 18 25 25 4 29 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 26 26 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 3 3 3 3 3 3 3 3 3 16 16 16 16 16 16 4 4 4 4 4 4 4 4 4 9 9 9 9 9 9 9 9 9 9 9 9 26 26 26 26 26 26 26 26 26 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 23 23 23 23 23 23 23 23 27 27 3 15 16 3 15 16 3 15 16 3 9 26 3 9 26 3 9 26 4 7 8 4 7 8 4 7 8 17 18 17 18 17 18 1 9 26 1 9 26 1 9 26 10 11 12 13 10 11 12 13 10 11 12 13 27 29 30 27 29 30 27 29 30 19 20 19 20 21 22 21 22 23 24 23 24 23 25 23 25 21 31 21 31 19 31 19 31 28 28 -10.4553 102.5872 -132.0819 -128.2008 -15.1584 110.1726 105.2914 -141.6662 -16.3352 10.4789 127.193 -103.9339 129.895 -113.3909 15.4821 -102.7132 14.0009 142.8739 10.4697 127.4715 -105.3422 -102.4213 14.5804 141.7668 131.9973 -111.0009 16.1855 -37.873 143.6047 -143.4559 38.0218 89.1759 -89.3464 -10.4813 -126.6352 102.9499 -130.2697 113.5765 -16.8385 102.599 -13.5549 -143.9699 -49.5101 41.3872 130.5967 -140.213 51.7156 142.6129 -128.1776 -38.9873 -177.8541 -86.9568 2.2527 91.443 157.9653 -73.8888 41.7085 58.7161 -173.1381 -57.5407 -72.5743 55.5716 171.1689 -179.008 0.6604 -0.4673 179.201 178.9935 -0.6742 0.4511 -179.2166 0.1478 -179.8164 -179.5216 0.5142 -0.1154 179.8371 179.5531 -0.4944 0.1932 -179.788 -179.8427 0.1761 -0.2093 179.7719 179.8384 -0.1804 75.559 -51.2702 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 310.6271159999999 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5.177478 4.394339 6.073251 6.374179 4.789045 6.313500 3.530828 2.145010 3.378948 1.082624 3.850854 4.277045 2.138624 0.000000 5.199412 4.287756 5.200294 6.099018 5.846447 4.870407 5.858417 4.868865 6.831848 5.538418 7.087717 8.311044 7.039929 7.723756 5.128753 2.785041 2.401204 2.401321 1.386290 3.379525 1.386308 3.379804 0.000000 5.037351 4.649630 5.890756 6.317573 5.390520 4.503130 6.714798 5.794139 7.022668 5.803387 6.784236 8.447519 7.683227 7.887014 5.417610 3.385957 2.139272 3.849997 1.081738 2.456943 3.380083 4.932582 2.144366 0.000000 5.889636 4.648105 5.037853 6.316730 6.705348 5.795763 5.404001 4.502048 7.030565 5.838566 7.733395 8.435462 6.745113 7.906832 5.417657 3.385806 3.849745 2.139118 3.380048 4.932401 1.081728 2.457346 2.144338 4.276764 0.000000 2.543730 3.137888 2.557967 1.530230 2.622649 3.429084 2.633408 3.445754 2.835579 3.909901 3.256203 2.598320 3.322332 4.295130 3.551538 4.605070 5.431328 5.438663 6.779071 5.223815 6.784895 5.236843 7.366928 7.514027 7.523446 0.000000 3.777281 4.030361 3.016964 2.467138 3.990280 4.632300 2.650100 3.754228 3.363264 4.569827 4.197795 2.763566 3.236176 4.626644 4.318548 5.452742 6.473270 6.018606 7.766961 6.418507 7.391893 5.572269 8.169773 8.593559 7.981793 1.399820 0.000000 4.208035 4.629369 3.485865 2.767054 4.491183 4.912451 3.253030 4.026659 3.082646 4.468823 3.999115 2.150342 2.871560 4.094487 5.156581 5.989299 6.980600 6.528667 8.250196 6.917595 7.871127 6.078266 8.644554 9.061552 8.438762 1.937784 0.956649 0.000000 2.901636 3.885741 3.497463 2.163931 2.707424 3.623782 3.707733 4.311889 2.986293 4.225316 2.939433 2.409601 3.822457 4.256096 4.304467 5.305639 5.932074 6.275664 7.295184 5.546153 7.577424 6.183993 8.024042 7.919684 8.379102 1.093073 2.081212 2.291439 0.000000 2.577883 2.892462 2.716683 2.105101 2.405039 3.620185 2.644325 3.763395 3.759339 4.585906 4.038341 3.681712 4.216445 5.283298 2.757921 4.389935 5.191945 5.268774 6.553565 4.961864 6.614538 5.103881 7.169279 7.279349 7.377099 1.090060 1.996373 2.797160 1.758875 0.000000 6.249552 5.369051 6.250353 7.155220 6.879337 5.857181 6.891531 5.855531 7.797436 6.430270 8.030758 9.310069 7.978688 8.590534 6.156824 3.866330 3.381678 3.381759 2.143886 4.271943 2.143922 4.272273 1.081297 2.472498 2.472486 8.442907 9.235144 9.694252 9.089769 8.249570 0.000000 0.5399570 0.2199830 0.1839560 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 90 vectors produced by pass 0 Test12= 5.95D-14 1.04D-09 XBig12= 1.41D-01 1.29D-01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 5.95D-14 1.04D-09 XBig12= 1.80D-02 2.24D-02. 90 vectors produced by pass 2 Test12= 5.95D-14 1.04D-09 XBig12= 1.41D-03 5.78D-03. 90 vectors produced by pass 3 Test12= 5.95D-14 1.04D-09 XBig12= 2.25D-05 7.53D-04. 90 vectors produced by pass 4 Test12= 5.95D-14 1.04D-09 XBig12= 3.32D-07 7.90D-05. 90 vectors produced by pass 5 Test12= 5.95D-14 1.04D-09 XBig12= 4.56D-09 7.00D-06. 89 vectors produced by pass 6 Test12= 5.95D-14 1.04D-09 XBig12= 4.05D-11 8.95D-07. 57 vectors produced by pass 7 Test12= 5.95D-14 1.04D-09 XBig12= 2.74D-13 5.90D-08. 11 vectors produced by pass 8 Test12= 5.95D-14 1.04D-09 XBig12= 5.38D-15 6.92D-09. 9 vectors produced by pass 9 Test12= 5.95D-14 1.04D-09 XBig12= 6.40D-15 6.67D-09. 8 vectors produced by pass 10 Test12= 5.95D-14 1.04D-09 XBig12= 5.26D-15 4.81D-09. 7 vectors produced by pass 11 Test12= 5.95D-14 1.04D-09 XBig12= 3.42D-15 3.83D-09. 7 vectors produced by pass 12 Test12= 5.95D-14 1.04D-09 XBig12= 4.28D-15 5.27D-09. 7 vectors produced by pass 13 Test12= 5.95D-14 1.04D-09 XBig12= 1.16D-14 5.89D-09. 4 vectors produced by pass 14 Test12= 5.95D-14 1.04D-09 XBig12= 3.27D-15 3.56D-09. 3 vectors produced by pass 15 Test12= 5.95D-14 1.04D-09 XBig12= 4.17D-15 4.23D-09. 2 vectors produced by pass 16 Test12= 5.95D-14 1.04D-09 XBig12= 8.98D-16 1.84D-09. InvSVY: IOpt=1 It= 1 EMax= 7.22D-16 Solved reduced A of dimension 744 with 96 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 164.780 -9.855 195.714 -2.895 0.683 190.781 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 6 6 6 6 1 1 1 1 16 9 9 9 9 9 17 6 6 6 6 1 6 1 6 1 1 6 8 1 1 1 1 0.000035311 0.000015991 0.000033864 0.000079904 0.000486632 0.000052543 0.000033742 0.000018612 -0.000024049 -0.000188953 -0.000005113 -0.000016741 0.000025557 -0.000003217 -0.000016252 -0.000098645 -0.000096282 -0.000002567 0.000033363 -0.000019464 0.000009928 -0.000094248 -0.000091962 -0.000030332 -0.000531579 -0.000664771 -0.000100129 0.000068752 0.000172905 0.000020638 0.000136160 0.000111285 -0.000091861 0.000082216 0.000259912 0.000032898 0.000119949 0.000089870 0.000120572 0.000188494 0.000108064 0.000021012 0.000246534 -0.000143336 0.000010096 0.000246777 -0.002837372 -0.000182960 0.000072102 0.002117005 -0.005386764 -0.000856964 0.001283634 0.005576305 -0.001711526 0.004741323 0.005072314 -0.000297141 0.001283396 0.000056589 -0.000906613 0.005496310 -0.004489527 -0.000295656 0.001272208 0.000079782 0.002070960 -0.007698817 -0.000430846 -0.000322017 0.001681421 -0.001060135 -0.000514265 0.001503741 0.001231391 0.000098494 -0.000134865 -0.000085992 -0.000047582 0.000194486 0.000121870 0.000004028 -0.000061154 -0.000022165 -0.000011238 0.000036685 0.000001488 0.000024739 -0.000029624 0.000009451 0.002309345 -0.009087504 -0.000510419 0.009087504 0.001918770 19 -1859.28406373 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 PT91054.100S 2026-03-12T00:34:22.000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 9 10 11 12 13 14 15 16 17 18 19 21 23 26 27 C C C C S F F F F F Cl C C C C C C C O -0.015457 0.232319 0.019508 0.063940 0.966559 -0.216404 -0.217499 -0.239079 -0.214397 -0.212672 -0.138472 0.053166 -0.067782 -0.063182 -0.003132 -0.002076 0.014454 0.198238 -0.158030 -0.00000 -24.84994 -24.84866 -19.26422 -10.37921 -10.36151 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1.26795 1.27897 1.28022 1.28335 1.28482 1.30174 1.30498 1.32240 1.32737 1.32900 1.33115 1.34453 1.35799 1.36658 1.37326 1.38652 1.39122 1.39880 1.40254 1.40958 1.41825 1.42414 1.42744 1.43810 1.44170 1.44963 1.45395 1.46065 1.47566 1.48908 1.49397 1.51489 1.52315 1.53185 1.54362 1.55137 1.56270 1.56446 1.57254 1.57560 1.58880 1.59047 1.59194 1.60075 1.61855 1.62889 1.63267 1.63682 1.64893 1.66009 1.66447 1.67030 1.68126 1.68804 1.70210 1.70766 1.71780 1.72734 1.74277 1.74739 1.76220 1.78031 1.79193 1.79506 1.80999 1.82259 1.83556 1.84162 1.86269 1.86616 1.87878 1.90057 1.92028 1.92337 1.93224 1.94886 1.96222 1.97569 1.97867 1.98570 1.99868 2.01222 2.01918 2.02421 2.05553 2.05824 2.06129 2.06956 2.07679 2.08256 2.09432 2.10498 2.10790 2.11177 2.12866 2.13227 2.13984 2.14998 2.15371 2.16223 2.18494 2.19163 2.20047 2.21532 2.22663 2.23307 2.25072 2.25518 2.27420 2.28032 2.29189 2.30504 2.31682 2.32816 2.34069 2.34628 2.34843 2.36412 2.36833 2.38312 2.38695 2.39333 2.40452 2.41342 2.42158 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5.05838 5.06019 5.07938 5.08474 5.09305 5.10125 5.11201 5.12738 5.15102 5.15981 5.20279 5.22077 5.23383 5.24525 5.25782 5.28252 5.29067 5.29995 5.32602 5.33555 5.35107 5.36186 5.42126 5.42874 5.43504 5.45810 5.46972 5.48623 5.50253 5.54374 5.54409 5.59254 5.60603 5.65678 5.67853 5.68677 5.72302 5.75881 5.78632 5.81626 5.82561 5.82999 5.83802 5.84518 5.94586 6.07459 6.14242 6.17070 6.18045 6.29747 6.41612 6.49586 6.55271 6.57154 6.60380 6.63929 6.77149 6.77659 6.81598 6.84434 6.87438 6.87694 6.87859 6.88611 6.88635 6.89051 6.89723 6.90707 6.91752 6.91902 6.92292 6.92385 6.92543 6.92584 6.93288 6.93372 6.93850 6.94605 6.95983 6.97364 6.98899 7.02795 7.03407 7.05510 7.06253 7.08499 7.14988 7.15940 7.19059 7.22060 7.24297 7.24424 7.25190 7.34081 7.34584 7.48997 7.61154 7.89380 7.91302 8.23704 8.23766 8.32246 8.32900 8.34882 8.37255 8.39707 8.39895 8.41783 8.42383 8.44158 8.48953 8.51370 8.52708 8.57947 8.59887 8.60489 8.71285 8.72114 8.72346 8.74705 8.81846 8.90124 8.95210 8.98365 8.99462 9.00382 9.04082 9.27571 9.28435 9.65030 9.68840 9.69570 10.90193 11.04412 11.50390 20.94836 22.74773 22.83689 23.05468 23.27969 23.33844 23.37436 23.42078 23.44540 23.58701 23.79283 24.23037 25.90548 44.21802 57.01472 57.15847 57.34512 57.51989 57.52788 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 C C C C H H H H S F F F F F Cl C C C C H C H C H H C O H H H H -0.234493 0.235183 -0.200180 0.063897 0.104814 0.113345 0.106759 0.112167 0.966312 -0.216065 -0.217455 -0.239301 -0.214411 -0.212887 -0.137976 0.063688 -0.199077 -0.196988 -0.114134 0.118451 -0.113457 0.120929 -0.115742 0.121283 0.121653 -0.021343 -0.338288 0.180258 0.121109 0.098973 0.122976 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 9 10 11 12 13 14 15 16 17 18 19 21 23 26 27 C C C C S F F F F F Cl C C C C C C C O -0.016334 0.235183 0.018747 0.063897 0.966312 -0.216065 -0.217455 -0.239301 -0.214411 -0.212887 -0.137976 0.063688 -0.080626 -0.076059 0.007149 0.008197 0.007234 0.198738 -0.158029 -0.00000 0.000 0.000 0.000 0.000 0.000 0.000 164.939 -10.027 196.481 -2.911 0.727 190.819 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1560 -1.5553 -0.9185 1.8130 -135.4730 -114.9037 -117.0219 -4.7402 0.2297 -2.5644 -13.0068 7.5625 5.4443 -4.7402 0.2297 -2.5644 -297.8213 -86.2635 -58.9598 -74.3114 -24.5116 -22.0310 -86.5876 -31.6509 -20.5192 10.0105 -2333.0519 -4152.7720 -737.3864 -501.2161 -106.3636 -526.4255 -239.2883 -102.8151 -248.8852 -1209.0112 -517.9932 -822.4475 -92.3810 -15.6038 -158.3825 0 -1859.2840637 3.867E-9 3.611E-5 -9.6702418,5.6225444,4.0476974,-3.524216,0.1707789,-1.9065647 C01 [X(C11H12Cl1F5O1S1)] 0.0613641 -0.6118923 -0.3613831 0.|0.|0.|0.|0.|0. -0.000000546 -0.000000093 -0.000000203 0.000001036 -0.000001079 0.000000788 0.000000388 0.000000274 0.000000236 0.000000044 0.000000026 -0.000000098 -0.000000389 -0.000000382 0.000000239 -0.000000889 -0.000000735 -0.000000505 0.000000598 -0.000000101 0.000000255 0.000000035 -0.000000679 -0.000000122 -0.000001851 -0.000000129 -0.000001212 0.000000418 -0.000000406 -0.000000898 0.000000178 0.000000548 -0.000000797 -0.000000527 0.000000755 -0.000000078 0.000000863 0.000000315 -0.000000170 0.000000903 0.000000139 -0.000000852 -0.000002564 -0.000001325 0.000000567 -0.000011531 0.000053785 0.000004693 -0.000008768 0.000059882 -0.000056642 -0.000018769 0.000049274 0.000064618 -0.000005891 0.000040028 -0.000084307 -0.000004242 0.000016509 -0.000001764 -0.000020532 0.000027851 0.000093138 -0.000003150 0.000015411 0.000003429 -0.000016391 0.000077139 -0.000005243 0.000010303 -0.000035936 -0.000002705 0.000011490 -0.000035320 0.000002715 -0.000000024 -0.000000508 -0.000000147 -0.000000065 0.000000191 0.000000199 0.000001399 0.000000409 -0.000000367 -0.000000509 -0.000000065 -0.000000068 0.000000369 0.000001108 0.000000407 0.000068612 -0.000266885 -0.000015108 310.6271159999999 AuxInfo=1/0/N:1;2;3;4;16;17;18;19;21;23;26;15;10;11;12;13;14;27;9;5;6;7;8;20;22;24;25;28;29;30;31/rA:31nC0C0C0C0H0H0H0H0S0F0F0F0F0F0Cl0C0C0C0C0H0C0H0C0H0H0C0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3857,.5857,-.9873;-.3131,-.4038,-.0258;.2047,.4181,1.1772;.6488,1.5312,.2057;-.2239,1.0098,-1.7815;1.2824,.1529,-1.4159;-.5275,.7377,1.9126;1.0235,-.0892,1.6755;2.4384,2.0417,.3823;2.9214,.5218,.2697;2.5917,2.2327,-1.1984;2.1143,3.614,.5143;2.3849,1.9257,1.9747;3.9661,2.4337,.5181;-2.1205,-.3051,-.1725;.0775,-1.8527,-.1071;.3458,-2.4426,-1.336;.145,-2.6277,1.044;.6858,-3.7832,-1.4128;.2842,-1.8537,-2.2424;.4845,-3.9685,.9693;-.0741,-2.1838,2.0068;.7579,-4.5491,-.2596;.8953,-4.2297,-2.3756;.5362,-4.5604,1.8733;-.3073,2.726,.2;-.4743,3.3455,1.444;.3002,3.8718,1.6397;-.0218,3.4303,-.5856;-1.2836,2.3207,-.066;1.0266,-5.5948,-.3182; Gaussian 16 GINC-EXP-4-44 TVU3 Title Card Required ES64L-G16RevC.01 RwB97XD def2TZVPP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/def2TZVPP 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 0 310.6271159999999 AuxInfo=1/0/N:1;2;3;4;16;17;18;19;21;23;26;15;10;11;12;13;14;27;9;5;6;7;8;20;22;24;25;28;29;30;31/rA:31nC0C0C0C0H0H0H0H0S0F0F0F0F0F0Cl0C0C0C0C0H0C0H0C0H0H0C0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3857,.5857,-.9873;-.3131,-.4038,-.0258;.2047,.4181,1.1772;.6488,1.5312,.2057;-.2239,1.0098,-1.7815;1.2824,.1529,-1.4159;-.5275,.7377,1.9126;1.0235,-.0892,1.6755;2.4384,2.0417,.3823;2.9214,.5218,.2697;2.5917,2.2327,-1.1984;2.1143,3.614,.5143;2.3849,1.9257,1.9747;3.9661,2.4337,.5181;-2.1205,-.3051,-.1725;.0775,-1.8527,-.1071;.3458,-2.4426,-1.336;.145,-2.6277,1.044;.6858,-3.7832,-1.4128;.2842,-1.8537,-2.2424;.4845,-3.9685,.9693;-.0741,-2.1838,2.0068;.7579,-4.5491,-.2596;.8953,-4.2297,-2.3756;.5362,-4.5604,1.8733;-.3073,2.726,.2;-.4743,3.3455,1.444;.3002,3.8718,1.6397;-.0218,3.4303,-.5856;-1.2836,2.3207,-.066;1.0266,-5.5948,-.3182; Title Card Required 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 1 1 1 1 2 2 2 3 3 3 4 4 9 9 9 9 9 16 16 17 17 18 18 19 19 21 21 23 26 26 26 27 2 4 5 6 3 15 16 4 7 8 9 26 10 11 12 13 14 17 18 19 20 21 22 23 24 23 25 31 27 29 30 28 1.5466 1.5449 1.0872 1.084 1.5462 1.816 1.5028 1.5427 1.0859 1.0845 1.8694 1.5302 1.5987 1.5996 1.6108 1.5975 1.583 1.3893 1.3893 1.3852 1.0827 1.3851 1.0826 1.3863 1.0817 1.3863 1.0817 1.0813 1.3998 1.0931 1.0901 0.9566 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A58 A59 A60 A61 2 2 2 4 4 5 1 1 1 3 3 15 2 2 2 4 4 7 1 1 1 3 3 9 4 4 4 4 10 10 10 11 11 12 12 13 2 2 17 16 16 19 16 16 21 17 17 23 18 18 23 19 19 21 4 4 4 27 27 29 26 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 9 9 9 9 9 9 9 9 9 9 9 9 16 16 16 17 17 17 18 18 18 19 19 19 21 21 21 23 23 23 26 26 26 26 26 26 27 4 5 6 5 6 6 3 15 16 15 16 16 4 7 8 7 8 8 3 9 26 9 26 26 10 11 12 13 11 13 14 12 14 13 14 14 17 18 18 19 20 20 21 22 22 23 24 24 23 25 25 21 31 31 27 29 30 29 30 30 28 89.336 116.7683 111.3538 114.8881 114.1272 109.3122 89.5602 111.3833 117.7621 111.5466 117.8773 107.8586 89.4277 117.2302 111.2054 114.0951 114.1752 109.6048 89.7516 113.7782 111.6249 114.4012 112.6942 112.6629 91.3124 91.7737 94.6817 92.4218 90.856 90.6466 87.134 89.0678 87.8656 88.9961 86.8727 87.9838 120.4907 120.3732 119.1199 120.4903 119.9103 119.5986 120.4785 119.8824 119.6383 120.0875 119.7636 120.1489 120.0999 119.7545 120.1456 119.7219 120.1381 120.14 114.6336 110.0369 105.6798 112.6226 105.9334 107.349 109.1895 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A62 A63 A64 A65 A66 A67 4 10 11 4 10 11 9 9 9 9 9 9 14 12 13 14 12 13 10 4 4 10 4 4 -1 -1 -1 -2 -2 -2 178.4464 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 185.9941 184.1955 179.6138 179.8932 181.6002 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 D85 D86 D87 D88 D89 D90 4 4 4 5 5 5 6 6 6 2 2 2 5 5 5 6 6 6 1 1 1 15 15 15 16 16 16 1 1 3 3 15 15 2 2 2 7 7 7 8 8 8 1 1 1 1 3 3 3 3 26 26 26 26 1 1 1 3 3 3 9 9 9 2 2 18 18 2 2 17 17 16 16 20 20 16 16 22 22 17 17 24 24 18 18 25 25 4 29 30 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 26 26 26 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 3 3 3 3 3 3 3 3 3 16 16 16 16 16 16 4 4 4 4 4 4 4 4 4 9 9 9 9 9 9 9 9 9 9 9 9 26 26 26 26 26 26 26 26 26 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 23 23 23 23 23 23 23 23 27 27 27 3 15 16 3 15 16 3 15 16 3 9 26 3 9 26 3 9 26 4 7 8 4 7 8 4 7 8 17 18 17 18 17 18 1 9 26 1 9 26 1 9 26 10 11 12 13 10 11 12 13 10 11 12 13 27 29 30 27 29 30 27 29 30 19 20 19 20 21 22 21 22 23 24 23 24 23 25 23 25 21 31 21 31 19 31 19 31 28 28 28 -10.4553 102.5872 -132.0819 -128.2008 -15.1584 110.1726 105.2914 -141.6662 -16.3352 10.4789 127.193 -103.9339 129.895 -113.3909 15.4821 -102.7132 14.0009 142.8739 10.4697 127.4715 -105.3422 -102.4213 14.5804 141.7668 131.9973 -111.0009 16.1855 -37.873 143.6047 -143.4559 38.0218 89.1759 -89.3464 -10.4813 -126.6352 102.9499 -130.2697 113.5765 -16.8385 102.599 -13.5549 -143.9699 -49.5101 41.3872 130.5967 -140.213 51.7156 142.6129 -128.1776 -38.9873 -177.8541 -86.9568 2.2527 91.443 157.9653 -73.8888 41.7085 58.7161 -173.1381 -57.5407 -72.5743 55.5716 171.1689 -179.008 0.6604 -0.4673 179.201 178.9935 -0.6742 0.4511 -179.2166 0.1478 -179.8164 -179.5216 0.5142 -0.1154 179.8371 179.5531 -0.4944 0.1932 -179.788 -179.8427 0.1761 -0.2093 179.7719 179.8384 -0.1804 75.559 -51.2702 -168.3302 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00322 0.00346 0.00535 0.00561 0.01179 0.01476 0.01665 0.01769 0.01809 0.01926 0.02249 0.02417 0.02563 0.02732 0.02914 0.02974 0.03195 0.03947 0.04131 0.04277 0.04784 0.04850 0.05007 0.05242 0.05829 0.05987 0.06431 0.07163 0.07566 0.09412 0.09638 0.10257 0.10352 0.10750 0.11096 0.11312 0.11686 0.12185 0.12423 0.12893 0.14228 0.15238 0.15560 0.16536 0.17799 0.18627 0.19065 0.19178 0.19631 0.19790 0.20934 0.21247 0.21361 0.22325 0.22371 0.23918 0.24145 0.25353 0.26217 0.27907 0.28641 0.28898 0.30675 0.31313 0.32637 0.32816 0.34002 0.34368 0.34809 0.35189 0.35750 0.35939 0.36082 0.36361 0.36370 0.36448 0.36589 0.41463 0.41920 0.42131 0.42678 0.43168 0.47355 0.48453 0.48551 0.52561 0.55567 Angle between quadratic step and forces= 28.36 degrees. 1 2 0.00012955 0.00000001 0.00000001 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 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 A62 A63 A64 A65 A66 A67 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 D85 D86 D87 D88 D89 D90 2.92260 2.91935 2.05459 2.04848 2.92189 3.43179 2.83996 2.91533 2.05214 2.04939 3.53258 2.89172 3.02119 3.02272 3.04390 3.01878 2.99136 2.62532 2.62545 2.61757 2.04601 2.61747 2.04586 2.61971 2.04419 2.61974 2.04417 2.04335 2.64528 2.06561 2.05992 1.80781 1.55921 2.03799 1.94349 2.00518 1.99190 1.90786 1.56312 1.94401 2.05534 1.94685 2.05735 1.88249 1.56081 2.04605 1.94090 1.99133 1.99273 1.91296 1.56646 1.98580 1.94822 1.99668 1.96688 1.96634 1.59370 1.60175 1.65251 1.61306 1.58574 1.58208 1.52078 1.55453 1.53354 1.55327 1.51622 1.53561 2.10296 2.10091 2.07903 2.10295 2.09283 2.08739 2.10275 2.09234 2.08808 2.09592 2.09027 2.09699 2.09614 2.09011 2.09694 2.08954 2.09681 2.09684 2.00073 1.92051 1.84446 1.96563 1.84889 1.87359 1.90572 3.11448 3.24621 3.21482 3.13485 3.13973 3.16952 -0.18248 1.79048 -2.30526 -2.23753 -0.26456 1.92287 1.83768 -2.47254 -0.28510 0.18289 2.21994 -1.81399 2.26710 -1.97904 0.27021 -1.79268 0.24436 2.49362 0.18273 2.22480 -1.83857 -1.78759 0.25448 2.47430 2.30379 -1.93733 0.28249 -0.66101 2.50638 -2.50378 0.66361 1.55641 -1.55939 -0.18293 -2.21020 1.79681 -2.27363 1.98228 -0.29389 1.79069 -0.23658 -2.51275 -0.86411 0.72234 2.27934 -2.44718 0.90261 2.48906 -2.23712 -0.68046 -3.10414 -1.51768 0.03932 1.59598 2.75701 -1.28960 0.72795 1.02479 -3.02183 -1.00427 -1.26666 0.96991 2.98746 -3.12428 0.01153 -0.00816 3.12765 3.12403 -0.01177 0.00787 -3.12792 0.00258 -3.13839 -3.13324 0.00897 -0.00201 3.13875 3.13379 -0.00863 0.00337 -3.13789 -3.13885 0.00307 -0.00365 3.13761 3.13877 -0.00315 1.31875 -0.89483 -2.93792 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 0.00007 0.00010 0.00001 0.00010 0.00001 0.00012 0.00002 0.00014 0.00002 0.00028 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00002 -0.00000 0.00002 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00002 0.00001 0.00003 -0.00004 0.00001 0.00003 -0.00004 -0.00004 0.00002 0.00002 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 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-0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00003 0.00002 0.00004 0.00004 0.00002 0.00004 0.00004 0.00003 -0.00003 -0.00004 -0.00005 -0.00003 -0.00004 -0.00005 -0.00004 -0.00004 -0.00005 -0.00003 -0.00004 -0.00004 -0.00004 -0.00004 -0.00005 -0.00006 -0.00006 -0.00007 -0.00005 -0.00005 -0.00004 -0.00004 -0.00006 -0.00006 0.00003 0.00003 0.00003 0.00004 0.00004 0.00003 0.00004 0.00004 0.00004 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 0.00002 0.00002 0.00003 0.00003 0.00002 0.00003 0.00003 0.00002 0.00003 0.00002 0.00002 -0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00002 0.00004 -0.00002 0.00004 0.00000 -0.00006 0.00002 -0.00004 0.00003 0.00003 -0.00002 -0.00003 -0.00003 -0.00002 0.00003 0.00004 -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 0.00013 0.00013 0.00016 0.00002 0.00016 0.00002 0.00026 0.00005 0.00028 0.00006 0.00074 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00001 -0.00003 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 -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 -0.00007 -0.00002 0.00009 -0.00004 -0.00008 0.00012 -0.00004 -0.00007 0.00012 0.00004 0.00025 -0.00029 0.00004 0.00023 -0.00027 -0.00009 0.00005 0.00004 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00003 0.00002 0.00004 0.00004 0.00002 0.00004 0.00004 0.00003 -0.00003 -0.00004 -0.00005 -0.00003 -0.00004 -0.00005 -0.00004 -0.00004 -0.00005 -0.00003 -0.00004 -0.00004 -0.00004 -0.00004 -0.00005 -0.00006 -0.00006 -0.00007 -0.00005 -0.00005 -0.00004 -0.00004 -0.00006 -0.00006 0.00003 0.00003 0.00003 0.00004 0.00004 0.00003 0.00004 0.00004 0.00004 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 0.00002 0.00002 0.00003 0.00003 0.00002 0.00003 0.00003 0.00002 0.00003 0.00002 0.00002 -0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00002 0.00004 -0.00002 0.00004 0.00000 -0.00006 0.00002 -0.00004 0.00003 0.00003 -0.00002 -0.00003 -0.00003 -0.00002 0.00003 0.00004 -0.00000 0.00000 0.00001 2.92260 2.91935 2.05459 2.04848 2.92189 3.43180 2.83996 2.91533 2.05214 2.04939 3.53258 2.89171 3.02119 3.02272 3.04391 3.01878 2.99137 2.62545 2.62557 2.61773 2.04603 2.61763 2.04588 2.61997 2.04424 2.62002 2.04423 2.04410 2.64528 2.06561 2.05991 1.80781 1.55921 2.03799 1.94349 2.00517 1.99190 1.90786 1.56312 1.94401 2.05531 1.94686 2.05736 1.88249 1.56081 2.04605 1.94090 1.99133 1.99274 1.91296 1.56646 1.98581 1.94822 1.99667 1.96690 1.96634 1.59370 1.60176 1.65251 1.61307 1.58574 1.58208 1.52078 1.55452 1.53354 1.55327 1.51622 1.53560 2.10289 2.10089 2.07912 2.10291 2.09275 2.08751 2.10270 2.09227 2.08820 2.09597 2.09052 2.09670 2.09618 2.09034 2.09666 2.08945 2.09685 2.09688 2.00074 1.92050 1.84447 1.96563 1.84889 1.87359 1.90571 3.11448 3.24621 3.21482 3.13485 3.13973 3.16952 -0.18245 1.79052 -2.30524 -2.23749 -0.26453 1.92290 1.83772 -2.47250 -0.28507 0.18286 2.21990 -1.81404 2.26706 -1.97908 0.27016 -1.79272 0.24432 2.49357 0.18270 2.22476 -1.83861 -1.78763 0.25443 2.47425 2.30373 -1.93739 0.28242 -0.66106 2.50633 -2.50382 0.66356 1.55635 -1.55945 -0.18290 -2.21017 1.79684 -2.27360 1.98232 -0.29385 1.79073 -0.23654 -2.51271 -0.86410 0.72236 2.27935 -2.44717 0.90262 2.48908 -2.23711 -0.68045 -3.10412 -1.51766 0.03934 1.59600 2.75705 -1.28957 0.72798 1.02482 -3.02180 -1.00426 -1.26663 0.96993 2.98748 -3.12428 0.01153 -0.00816 3.12765 3.12403 -0.01177 0.00789 -3.12792 0.00256 -3.13835 -3.13326 0.00901 -0.00201 3.13869 3.13381 -0.00867 0.00341 -3.13786 -3.13887 0.00304 -0.00368 3.13759 3.13881 -0.00311 1.31875 -0.89483 -2.93791 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000276 0.000028 0.000915 0.000130 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.880287e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 1 2 2 2 3 3 3 4 4 9 9 9 9 9 16 16 17 17 18 18 19 19 21 21 23 26 26 26 27 2 4 5 6 3 15 16 4 7 8 9 26 10 11 12 13 14 17 18 19 20 21 22 23 24 23 25 31 27 29 30 28 1.5466 1.5449 1.0872 1.084 1.5462 1.816 1.5028 1.5427 1.0859 1.0845 1.8694 1.5302 1.5987 1.5996 1.6108 1.5975 1.583 1.3893 1.3893 1.3852 1.0827 1.3851 1.0826 1.3863 1.0817 1.3863 1.0817 1.0813 1.3998 1.0931 1.0901 0.9566 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-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 A58 A59 A60 A61 2 2 2 4 4 5 1 1 1 3 3 15 2 2 2 4 4 7 1 1 1 3 3 9 4 4 4 4 10 10 10 11 11 12 12 13 2 2 17 16 16 19 16 16 21 17 17 23 18 18 23 19 19 21 4 4 4 27 27 29 26 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 9 9 9 9 9 9 9 9 9 9 9 9 16 16 16 17 17 17 18 18 18 19 19 19 21 21 21 23 23 23 26 26 26 26 26 26 27 4 5 6 5 6 6 3 15 16 15 16 16 4 7 8 7 8 8 3 9 26 9 26 26 10 11 12 13 11 13 14 12 14 13 14 14 17 18 18 19 20 20 21 22 22 23 24 24 23 25 25 21 31 31 27 29 30 29 30 30 28 89.336 116.7683 111.3538 114.8881 114.1272 109.3122 89.5602 111.3833 117.7621 111.5466 117.8773 107.8586 89.4277 117.2302 111.2054 114.0951 114.1752 109.6048 89.7516 113.7782 111.6249 114.4012 112.6942 112.6629 91.3124 91.7737 94.6817 92.4218 90.856 90.6466 87.134 89.0678 87.8656 88.9961 86.8727 87.9838 120.4907 120.3732 119.1199 120.4903 119.9103 119.5986 120.4785 119.8824 119.6383 120.0875 119.7636 120.1489 120.0999 119.7545 120.1456 119.7219 120.1381 120.14 114.6336 110.0369 105.6798 112.6226 105.9334 107.349 109.1895 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A62 A63 A64 A65 A66 4 10 11 4 10 9 9 9 9 9 14 12 13 14 12 10 4 4 10 4 -1 -1 -1 -2 -2 178.4464 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 185.9941 184.1955 179.6138 179.8932 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 D85 D86 D87 D88 D89 4 4 4 5 5 5 6 6 6 2 2 2 5 5 5 6 6 6 1 1 1 15 15 15 16 16 16 1 1 3 3 15 15 2 2 2 7 7 7 8 8 8 1 1 1 1 3 3 3 3 26 26 26 26 1 1 1 3 3 3 9 9 9 2 2 18 18 2 2 17 17 16 16 20 20 16 16 22 22 17 17 24 24 18 18 25 25 4 29 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 26 26 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 3 3 3 3 3 3 3 3 3 16 16 16 16 16 16 4 4 4 4 4 4 4 4 4 9 9 9 9 9 9 9 9 9 9 9 9 26 26 26 26 26 26 26 26 26 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 23 23 23 23 23 23 23 23 27 27 3 15 16 3 15 16 3 15 16 3 9 26 3 9 26 3 9 26 4 7 8 4 7 8 4 7 8 17 18 17 18 17 18 1 9 26 1 9 26 1 9 26 10 11 12 13 10 11 12 13 10 11 12 13 27 29 30 27 29 30 27 29 30 19 20 19 20 21 22 21 22 23 24 23 24 23 25 23 25 21 31 21 31 19 31 19 31 28 28 -10.4553 102.5872 -132.0819 -128.2008 -15.1584 110.1726 105.2914 -141.6662 -16.3352 10.4789 127.193 -103.9339 129.895 -113.3909 15.4821 -102.7132 14.0009 142.8739 10.4697 127.4715 -105.3422 -102.4213 14.5804 141.7668 131.9973 -111.0009 16.1855 -37.873 143.6047 -143.4559 38.0218 89.1759 -89.3464 -10.4813 -126.6352 102.9499 -130.2697 113.5765 -16.8385 102.599 -13.5549 -143.9699 -49.5101 41.3872 130.5967 -140.213 51.7156 142.6129 -128.1776 -38.9873 -177.8541 -86.9568 2.2527 91.443 157.9653 -73.8888 41.7085 58.7161 -173.1381 -57.5407 -72.5743 55.5716 171.1689 -179.008 0.6604 -0.4673 179.201 178.9935 -0.6742 0.4511 -179.2166 0.1478 -179.8164 -179.5216 0.5142 -0.1154 179.8371 179.5531 -0.4944 0.1932 -179.788 -179.8427 0.1761 -0.2093 179.7719 179.8384 -0.1804 75.559 -51.2702 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 def2TZVPP (5D, 7F) 31 31 31 1.00e+00 60 F 0.000000 1.546573 0.000000 2.178511 1.546200 0.000000 1.544853 2.173266 1.542725 0.000000 1.087242 2.255797 3.047522 2.232129 0.000000 1.084012 2.188123 2.820618 2.220522 1.771081 0.000000 3.044166 2.259778 1.085945 2.219724 3.716551 3.833701 0.000000 2.820143 2.186304 1.084492 2.219564 3.835979 3.111735 1.773614 0.000000 2.865285 3.703753 2.873557 1.869361 3.582607 2.852671 3.583192 2.866183 0.000000 2.830903 3.377206 2.866077 2.487448 3.786588 2.379863 3.826329 2.439570 1.598745 0.000000 2.761104 4.094334 3.825377 2.497636 3.124612 2.467183 4.652200 4.013664 1.599553 2.278368 0.000000 3.796509 4.725043 3.781426 2.565268 4.185634 4.049290 4.148151 4.031294 1.610763 3.205116 2.251508 0.000000 3.816531 4.087430 2.767998 2.509738 4.664049 3.981754 3.145985 2.449958 1.597469 2.272782 3.194567 2.248620 0.000000 4.301289 5.163179 4.317962 3.451987 4.987173 4.018090 5.001354 4.045150 1.582961 2.192869 2.208106 2.195933 2.209014 0.000000 2.781708 1.816023 2.784087 3.344235 2.813236 3.651705 2.823623 3.653291 5.157394 5.128268 5.449478 5.810627 5.466694 6.709977 0.000000 2.610690 1.502841 2.611951 3.446064 3.329917 2.680951 3.340045 2.680110 4.580425 3.723985 4.919621 5.866809 4.892251 5.821164 2.688939 0.000000 3.048535 2.511435 3.810430 4.273123 3.527298 2.760478 4.629320 3.881642 5.238371 4.242562 5.188543 6.575170 5.848058 6.350020 3.464793 1.389260 0.000000 3.809247 2.510021 3.049353 4.272407 4.620715 3.882898 3.540245 2.759521 5.244154 4.269316 5.885395 6.566377 5.159113 6.363596 3.465148 1.389326 2.395586 0.000000 4.399770 3.787038 4.958850 5.555489 4.892420 3.981038 5.741893 4.826765 6.342181 5.134322 6.314154 7.776364 6.852191 7.289628 4.637928 2.408632 1.385160 2.768271 0.000000 2.745203 2.715218 4.106224 4.193304 2.944508 2.388715 4.963770 4.360123 5.167611 4.348382 4.807594 6.390939 6.039894 6.289603 3.530565 2.145310 1.082701 3.379213 2.138314 0.000000 4.957720 3.785968 4.400463 5.554918 5.731675 4.828266 4.905404 3.979787 6.347043 5.156593 6.898806 7.768982 6.274022 7.301610 4.637954 2.408501 2.768029 1.385105 2.397770 3.850683 0.000000 4.104401 2.712340 2.745154 4.191388 4.957040 4.360640 2.957996 2.387854 5.177478 4.394339 6.073251 6.374179 4.789045 6.313500 3.530828 2.145010 3.378948 1.082624 3.850854 4.277045 2.138624 0.000000 5.199412 4.287756 5.200294 6.099018 5.846447 4.870407 5.858417 4.868865 6.831848 5.538418 7.087717 8.311044 7.039929 7.723756 5.128753 2.785041 2.401204 2.401321 1.386290 3.379525 1.386308 3.379804 0.000000 5.037351 4.649630 5.890756 6.317573 5.390520 4.503130 6.714798 5.794139 7.022668 5.803387 6.784236 8.447519 7.683227 7.887014 5.417610 3.385957 2.139272 3.849997 1.081738 2.456943 3.380083 4.932582 2.144366 0.000000 5.889636 4.648105 5.037853 6.316730 6.705348 5.795763 5.404001 4.502048 7.030565 5.838566 7.733395 8.435462 6.745113 7.906832 5.417657 3.385806 3.849745 2.139118 3.380048 4.932401 1.081728 2.457346 2.144338 4.276764 0.000000 2.543730 3.137888 2.557967 1.530230 2.622649 3.429084 2.633408 3.445754 2.835579 3.909901 3.256203 2.598320 3.322332 4.295130 3.551538 4.605070 5.431328 5.438663 6.779071 5.223815 6.784895 5.236843 7.366928 7.514027 7.523446 0.000000 3.777281 4.030361 3.016964 2.467138 3.990280 4.632300 2.650100 3.754228 3.363264 4.569827 4.197795 2.763566 3.236176 4.626644 4.318548 5.452742 6.473270 6.018606 7.766961 6.418507 7.391893 5.572269 8.169773 8.593559 7.981793 1.399820 0.000000 4.208035 4.629369 3.485865 2.767054 4.491183 4.912451 3.253030 4.026659 3.082646 4.468823 3.999115 2.150342 2.871560 4.094487 5.156581 5.989299 6.980600 6.528667 8.250196 6.917595 7.871127 6.078266 8.644554 9.061552 8.438762 1.937784 0.956649 0.000000 2.901636 3.885741 3.497463 2.163931 2.707424 3.623782 3.707733 4.311889 2.986293 4.225316 2.939433 2.409601 3.822457 4.256096 4.304467 5.305639 5.932074 6.275664 7.295184 5.546153 7.577424 6.183993 8.024042 7.919684 8.379102 1.093073 2.081212 2.291439 0.000000 2.577883 2.892462 2.716683 2.105101 2.405039 3.620185 2.644325 3.763395 3.759339 4.585906 4.038341 3.681712 4.216445 5.283298 2.757921 4.389935 5.191945 5.268774 6.553565 4.961864 6.614538 5.103881 7.169279 7.279349 7.377099 1.090060 1.996373 2.797160 1.758875 0.000000 6.249552 5.369051 6.250353 7.155220 6.879337 5.857181 6.891531 5.855531 7.797436 6.430270 8.030758 9.310069 7.978688 8.590534 6.156824 3.866330 3.381678 3.381759 2.143886 4.271943 2.143922 4.272273 1.081297 2.472498 2.472486 8.442907 9.235144 9.694252 9.089769 8.249570 0.000000 0.5399570 0.2199830 0.1839560 1 -1859.28406373 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 5.95D-14 1.04D-09 XBig12= 7.87D+01 3.55D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 5.95D-14 1.04D-09 XBig12= 8.63D+00 3.79D-01. 93 vectors produced by pass 2 Test12= 5.95D-14 1.04D-09 XBig12= 2.60D-01 5.69D-02. 93 vectors produced by pass 3 Test12= 5.95D-14 1.04D-09 XBig12= 3.37D-03 8.21D-03. 93 vectors produced by pass 4 Test12= 5.95D-14 1.04D-09 XBig12= 5.48D-05 7.75D-04. 93 vectors produced by pass 5 Test12= 5.95D-14 1.04D-09 XBig12= 7.26D-07 9.34D-05. 92 vectors produced by pass 6 Test12= 5.95D-14 1.04D-09 XBig12= 5.78D-09 7.24D-06. 51 vectors produced by pass 7 Test12= 5.95D-14 1.04D-09 XBig12= 3.86D-11 5.96D-07. 4 vectors produced by pass 8 Test12= 5.95D-14 1.04D-09 XBig12= 2.25D-13 4.29D-08. 3 vectors produced by pass 9 Test12= 5.95D-14 1.04D-09 XBig12= 3.15D-14 1.73D-08. 1 vectors produced by pass 10 Test12= 5.95D-14 1.04D-09 XBig12= 5.14D-16 1.75D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 709 with 96 vectors. Isotropic polarizability for W= 0.000000 160.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT65589.200S 2026-03-12T01:43:25.000 -24.84994 -24.84866 -19.26422 -10.37921 -10.36151 -10.35399 -10.31996 -10.31455 -10.31346 -10.30169 -10.30133 -10.30018 -10.29994 -10.29890 -9.57719 -8.35871 -7.32344 -7.31497 -7.31493 -6.30980 -6.30958 -6.30393 -1.46030 -1.36088 -1.35955 -1.33103 -1.31570 -1.14770 -1.02659 -0.97553 -0.94263 -0.90167 -0.87237 -0.86312 -0.82791 -0.80719 -0.76331 -0.73486 -0.73198 -0.73127 -0.71449 -0.67412 -0.65553 -0.63618 -0.63582 -0.62473 -0.61911 -0.60685 -0.59717 -0.59622 -0.58263 -0.56361 -0.55660 -0.55202 -0.54991 -0.54671 -0.54044 -0.53058 -0.52361 -0.52172 -0.51670 -0.50786 -0.50656 -0.50183 -0.48496 -0.47808 -0.46794 -0.45352 -0.44506 -0.44137 -0.43392 -0.42384 -0.38735 -0.38504 -0.38059 -0.34628 -0.33804 0.02630 0.03638 0.04354 0.09310 0.11351 0.11700 0.12788 0.13725 0.14894 0.15209 0.15904 0.16459 0.17003 0.17389 0.17706 0.18445 0.19733 0.20179 0.20539 0.21085 0.22044 0.22632 0.23415 0.23946 0.24674 0.25789 0.26143 0.27648 0.28531 0.28771 0.29531 0.30269 0.30391 0.31285 0.32088 0.32651 0.33469 0.33687 0.33868 0.36077 0.36136 0.37200 0.37483 0.37902 0.38565 0.39384 0.39431 0.39845 0.40182 0.40548 0.41530 0.41753 0.42630 0.43289 0.43489 0.44283 0.44837 0.45006 0.45572 0.46148 0.46536 0.47392 0.48045 0.48344 0.48829 0.49097 0.49483 0.49705 0.50348 0.51064 0.51771 0.52030 0.52834 0.53251 0.53850 0.54717 0.55463 0.56069 0.56378 0.57189 0.57792 0.58509 0.59215 0.60038 0.60505 0.61071 0.62324 0.62924 0.63755 0.64919 0.65628 0.66066 0.67447 0.67618 0.69170 0.70128 0.70309 0.70808 0.71031 0.71947 0.72570 0.73008 0.73386 0.75096 0.75653 0.75748 0.75935 0.76314 0.78543 0.79101 0.79429 0.80787 0.81433 0.82591 0.83785 0.83977 0.84482 0.84981 0.85444 0.87169 0.88334 0.89107 0.89490 0.90239 0.90655 0.91723 0.92065 0.92246 0.93006 0.94080 0.94412 0.95042 0.95988 0.96682 0.97391 0.97830 0.98361 0.99673 1.00834 1.02209 1.03607 1.04156 1.05066 1.05442 1.05786 1.06903 1.07013 1.07987 1.08858 1.09383 1.10430 1.11352 1.12958 1.13932 1.14096 1.15667 1.16601 1.17279 1.18503 1.18957 1.19601 1.19737 1.21207 1.21680 1.22600 1.23104 1.25232 1.25392 1.26795 1.27897 1.28022 1.28335 1.28482 1.30174 1.30498 1.32240 1.32737 1.32900 1.33115 1.34453 1.35799 1.36658 1.37326 1.38652 1.39122 1.39880 1.40254 1.40958 1.41825 1.42414 1.42744 1.43810 1.44170 1.44963 1.45395 1.46065 1.47566 1.48908 1.49397 1.51489 1.52315 1.53185 1.54362 1.55137 1.56270 1.56446 1.57254 1.57560 1.58880 1.59047 1.59194 1.60075 1.61855 1.62889 1.63267 1.63682 1.64893 1.66009 1.66447 1.67030 1.68126 1.68804 1.70210 1.70766 1.71780 1.72734 1.74277 1.74739 1.76220 1.78031 1.79193 1.79506 1.80999 1.82259 1.83556 1.84162 1.86269 1.86616 1.87878 1.90057 1.92028 1.92337 1.93224 1.94886 1.96222 1.97569 1.97867 1.98570 1.99868 2.01222 2.01918 2.02421 2.05553 2.05824 2.06129 2.06956 2.07679 2.08256 2.09432 2.10498 2.10790 2.11177 2.12866 2.13227 2.13984 2.14998 2.15371 2.16223 2.18494 2.19163 2.20047 2.21532 2.22663 2.23307 2.25072 2.25518 2.27420 2.28032 2.29189 2.30504 2.31682 2.32816 2.34069 2.34628 2.34843 2.36412 2.36833 2.38312 2.38695 2.39333 2.40452 2.41342 2.42158 2.44214 2.44252 2.45517 2.46397 2.48262 2.49263 2.50236 2.51033 2.52655 2.53325 2.54382 2.57244 2.58684 2.59013 2.61067 2.62049 2.62507 2.65343 2.66919 2.68277 2.69024 2.69760 2.70661 2.73572 2.74519 2.74641 2.75136 2.76763 2.77140 2.77527 2.78238 2.78662 2.79745 2.80469 2.81251 2.82112 2.82909 2.83524 2.84670 2.85314 2.86357 2.88045 2.88468 2.90136 2.91010 2.91500 2.92536 2.92952 2.94383 2.95169 2.97495 2.98356 3.00084 3.01365 3.02128 3.03031 3.04154 3.04905 3.05554 3.06180 3.07479 3.07668 3.09785 3.10231 3.10408 3.11430 3.12645 3.12735 3.13220 3.13716 3.14131 3.15357 3.17111 3.17617 3.19351 3.19883 3.21071 3.22204 3.23306 3.24527 3.25152 3.25789 3.26351 3.26867 3.27774 3.28184 3.29497 3.30413 3.31692 3.32267 3.32585 3.33867 3.34929 3.35361 3.36091 3.37652 3.38336 3.38377 3.39908 3.40369 3.41452 3.41621 3.42719 3.43525 3.43804 3.44614 3.47004 3.47105 3.47344 3.48195 3.49278 3.50687 3.51286 3.52516 3.53179 3.54123 3.54576 3.55459 3.56151 3.56993 3.57849 3.58393 3.58752 3.59166 3.59885 3.60371 3.61754 3.62447 3.64643 3.66388 3.67451 3.68628 3.69754 3.70813 3.71654 3.72431 3.74513 3.74787 3.75920 3.77040 3.77780 3.78389 3.79733 3.80518 3.81362 3.82790 3.84359 3.84558 3.85154 3.86526 3.86908 3.87330 3.87987 3.88720 3.89148 3.90149 3.90665 3.91400 3.92657 3.93056 3.94477 3.95034 3.95738 3.97368 3.98246 4.00020 4.00284 4.01540 4.02522 4.03430 4.05632 4.06361 4.06878 4.07337 4.08252 4.09416 4.10879 4.11561 4.12244 4.13394 4.15322 4.15628 4.16868 4.17254 4.18142 4.19416 4.20133 4.20683 4.21605 4.21793 4.22476 4.24344 4.25298 4.26265 4.27559 4.27951 4.28976 4.29701 4.31137 4.31504 4.32459 4.34241 4.35221 4.35664 4.36384 4.37255 4.37546 4.38636 4.39210 4.40032 4.41557 4.42320 4.42637 4.43865 4.45837 4.48330 4.49640 4.51612 4.53548 4.53960 4.55752 4.57222 4.60564 4.61850 4.63998 4.66780 4.67891 4.69988 4.73827 4.74036 4.75946 4.76886 4.77689 4.78648 4.79766 4.81280 4.83605 4.83969 4.85929 4.87015 4.88063 4.90111 4.90976 4.92603 4.94051 4.95753 4.97047 4.98466 4.99209 5.04177 5.05838 5.06019 5.07938 5.08474 5.09305 5.10125 5.11201 5.12738 5.15102 5.15981 5.20279 5.22077 5.23383 5.24525 5.25782 5.28252 5.29067 5.29995 5.32602 5.33555 5.35107 5.36186 5.42126 5.42874 5.43504 5.45810 5.46972 5.48623 5.50253 5.54374 5.54409 5.59254 5.60603 5.65678 5.67853 5.68677 5.72302 5.75881 5.78632 5.81626 5.82561 5.82999 5.83802 5.84518 5.94586 6.07459 6.14242 6.17070 6.18045 6.29747 6.41612 6.49586 6.55271 6.57154 6.60380 6.63929 6.77149 6.77659 6.81598 6.84434 6.87438 6.87694 6.87859 6.88611 6.88635 6.89051 6.89723 6.90707 6.91752 6.91902 6.92292 6.92385 6.92543 6.92584 6.93288 6.93372 6.93850 6.94605 6.95983 6.97364 6.98899 7.02795 7.03407 7.05510 7.06253 7.08499 7.14988 7.15940 7.19059 7.22060 7.24297 7.24424 7.25190 7.34081 7.34584 7.48997 7.61154 7.89380 7.91302 8.23704 8.23766 8.32246 8.32900 8.34882 8.37255 8.39707 8.39895 8.41783 8.42383 8.44158 8.48953 8.51370 8.52708 8.57947 8.59887 8.60489 8.71285 8.72114 8.72346 8.74705 8.81846 8.90124 8.95210 8.98365 8.99462 9.00382 9.04082 9.27571 9.28435 9.65030 9.68840 9.69570 10.90193 11.04412 11.50390 20.94836 22.74773 22.83689 23.05468 23.27969 23.33844 23.37436 23.42078 23.44540 23.58701 23.79283 24.23037 25.90548 44.21802 57.01472 57.15847 57.34512 57.51989 57.52788 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 C C C C H H H H S F F F F F Cl C C C C H C H C H H C O H H H H -0.234493 0.235183 -0.200180 0.063897 0.104814 0.113345 0.106759 0.112167 0.966312 -0.216065 -0.217455 -0.239301 -0.214411 -0.212887 -0.137976 0.063688 -0.199077 -0.196988 -0.114134 0.118451 -0.113457 0.120929 -0.115742 0.121283 0.121653 -0.021343 -0.338287 0.180258 0.121109 0.098973 0.122976 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 9 10 11 12 13 14 15 16 17 18 19 21 23 26 27 C C C C S F F F F F Cl C C C C C C C O -0.016334 0.235183 0.018747 0.063897 0.966312 -0.216065 -0.217455 -0.239301 -0.214411 -0.212887 -0.137976 0.063688 -0.080626 -0.076059 0.007149 0.008197 0.007234 0.198738 -0.158029 -0.00000 140.560 -5.413 195.288 -1.165 5.334 146.705 164.939 -10.027 196.481 -2.911 0.727 190.819 -0.0009 0.0018 0.0019 4.7318 5.0792 7.6985 37.6684 39.0233 56.4840 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 37.6655 39.0124 56.4769 96.6164 112.8529 134.2348 161.5053 184.4962 208.8656 225.4973 260.7625 274.0958 302.8355 341.7491 361.0713 382.9966 406.1794 412.5341 418.1193 421.7835 438.3845 472.1711 474.4457 500.8700 538.5856 561.2111 578.9459 582.7765 594.7683 608.3258 638.3977 640.6101 657.4117 725.5171 738.4936 798.4089 815.8503 843.4561 860.1512 866.1224 873.7619 877.5141 894.9891 943.3957 960.1784 1014.2436 1018.3048 1031.0470 1033.9667 1061.4581 1066.9577 1105.0471 1115.2507 1127.5764 1133.2250 1156.7731 1166.9656 1191.4859 1220.7477 1249.8852 1274.9695 1292.3673 1300.6692 1333.1156 1346.4046 1370.2214 1399.5076 1441.4506 1477.4386 1492.7578 1500.2218 1518.4535 1552.2513 1661.8932 1683.4519 3061.7545 3118.9477 3127.1548 3130.4693 3192.7985 3194.6259 3195.5526 3197.2260 3207.1769 3215.1409 3226.9905 3922.6195 4.4673 6.6898 10.0499 6.8832 7.2616 9.4267 5.7032 13.0626 6.0746 9.0655 6.4578 4.1946 4.5849 6.7723 3.4135 2.7375 2.8256 4.5546 2.8594 1.6759 4.9574 4.4338 10.0273 3.9065 3.6012 8.4881 12.7886 17.4976 7.2200 7.0212 6.2030 4.1501 18.5956 1.5866 3.8607 2.0894 3.6903 13.4583 5.3316 8.0325 1.5484 2.0334 2.2271 1.8063 1.4817 1.3780 2.9042 5.8488 1.3387 4.5692 2.3146 2.3139 3.6036 1.1928 2.2356 2.6595 2.1716 1.1501 1.1335 1.5291 1.3225 1.7709 2.0034 4.3639 2.0105 1.4191 1.2855 1.1866 1.0797 1.1096 2.2980 1.0726 2.3237 5.8746 5.7540 1.0647 1.0664 1.0959 1.0625 1.0902 1.0985 1.1020 1.0960 1.0911 1.0950 1.0988 1.0656 0.0037 0.0060 0.0189 0.0379 0.0545 0.1001 0.0876 0.2620 0.1561 0.2716 0.2587 0.1857 0.2477 0.4660 0.2622 0.2366 0.2747 0.4567 0.2945 0.1757 0.5613 0.5824 1.3299 0.5774 0.6155 1.5751 2.5255 3.5013 1.5048 1.5309 1.4895 1.0034 4.7352 0.4921 1.2405 0.7847 1.4472 5.6411 2.3241 3.5503 0.6965 0.9225 1.0511 0.9472 0.8048 0.8352 1.7743 3.6633 0.8432 3.0332 1.5524 1.6648 2.6408 0.8935 1.6915 2.0967 1.7424 0.9620 0.9952 1.4074 1.2666 1.7426 1.9969 4.5694 2.1474 1.5698 1.4834 1.4527 1.3886 1.4568 3.0472 1.4571 3.2988 9.5594 9.6077 5.8807 6.1120 6.3145 6.1346 6.5480 6.6050 6.6299 6.6011 6.6127 6.6692 6.7417 9.6605 0.0547 0.3709 0.1082 0.3549 1.1686 1.3991 4.2096 0.6801 0.0580 0.0674 0.7392 1.0146 3.0341 6.6642 0.7682 31.8284 28.7034 2.1459 0.1584 66.8478 4.1419 22.5770 3.9504 4.0156 17.5854 7.6222 2.6916 4.7461 15.5466 4.9035 1.8215 28.0284 26.5483 47.1938 4.7989 6.6860 102.6330 326.7750 193.4629 266.6067 55.0196 107.3075 56.0285 6.9024 1.7279 0.0524 3.9288 0.7255 0.0223 0.8582 9.6208 13.2450 86.8961 2.7212 18.5810 33.3008 18.8180 0.0185 1.3078 17.3819 1.4569 16.4963 7.2880 0.0668 37.9788 1.4719 6.5146 26.8614 20.3023 0.8862 7.3207 8.4477 7.1532 1.2485 1.6743 23.9464 5.6778 3.1298 4.0987 7.6341 0.4741 0.3532 0.0527 3.8535 15.9949 11.0475 58.6847 -0.01 -0.01 0.01 -0.02 0.01 0.01 -0.04 0.03 0.01 -0.01 0.01 -0.01 -0.00 -0.01 -0.00 -0.01 -0.02 0.01 -0.06 0.05 -0.02 -0.06 0.05 0.04 -0.01 -0.02 0.02 -0.04 -0.04 0.10 0.05 -0.09 0.02 0.02 -0.01 -0.06 -0.06 0.05 0.03 -0.00 -0.05 0.06 -0.02 -0.01 -0.01 -0.00 0.01 0.01 -0.21 -0.01 -0.03 0.24 0.04 0.01 -0.18 0.00 -0.06 -0.40 -0.02 -0.03 0.27 0.05 -0.02 0.40 0.05 0.04 0.06 0.03 -0.06 -0.35 -0.01 -0.09 0.46 0.07 -0.02 0.01 0.02 -0.04 0.01 0.06 -0.06 0.01 0.05 -0.07 0.02 -0.00 -0.06 0.00 0.03 -0.04 0.09 0.04 -0.08 -0.12 0.07 -0.01 -0.09 0.05 -0.01 -0.11 0.05 -0.00 -0.06 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