Gaussian 16 GINC-C0930 ANFRY Original File: 3_69 ES64L-G16RevC.02 24-Sep-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 25 25 (5D, 7F) 6-311+G(d,p) RB3LYP 6-311+G(d,p) FOpt # opt freq b3lyp/6-311+g(d,p) nosymm pop=(mk,dipole) int=grid=ultrafine scf=xqc 412.10703839999974 -1 1 AuxInfo=1/0/N:5;6;7;13;14;22;9;10;11;12;15;16;17;18;19;20;24;25;2;3;4;8;21;1;23/rA:25nS0O0O0O0C0C0C0O0F0F0F0F0C0C0F0F0F0F0F0F0O0C0H0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.8068,2.7112,2.0536;-7.1552,2.8437,2.5586;-5.5307,3.3804,.8174;-4.8027,2.8418,3.0903;-5.6655,.8629,1.5625;-4.7467,-.0673,2.3879;-3.9371,.6628,4.5429;-3.8138,.5818,3.1873;-5.2226,.8409,.2857;-6.9043,.3219,1.5332;-5.466,-.9547,3.0957;-3.7637,-.593,5.0902;-2.7184,1.474,5.0622;-5.2792,1.222,5.1385;-3.9983,-.8265,1.5522;-2.746,1.5315,6.3985;-2.6045,2.7001,4.6078;-6.2936,1.0227,4.29;-5.5938,.4303,6.2085;-1.5921,.8264,4.7424;-5.1566,2.4899,5.5701;-6.2299,3.3585,5.3938;-6.7078,3.2913,4.4001;-5.7572,4.5831,5.616;-7.147,3.1409,6.3674; g16 Output=./3_69.log nosave mem=6000mb nproc=8 # opt freq b3lyp/6-311+g(d,p) nosymm pop=(mk,dipole) int=grid=ultrafin 1/18=20,19=15,26=4,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,75=-5/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 6/7=2,8=2,9=2,10=2,15=24,20=1,28=1/1,2 7/30=1/1,2,3,16 1/18=20,19=15,26=4/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,75=-5/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5/2,8 7/30=1/1,2,3,16 1/18=20,19=15,26=4/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,15=24,19=2,20=1,28=1/1,2 99/9=1/99 Original File: 3_69 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 1 1 1 1 5 5 5 6 6 6 7 7 7 7 13 13 13 14 14 14 21 22 22 22 2 3 4 5 6 9 10 8 11 15 8 12 13 14 16 17 20 18 19 21 22 23 24 25 1.446 1.4325 1.4492 1.9177 1.5462 1.3516 1.3521 1.3895 1.3438 1.3546 1.3637 1.3808 1.5534 1.5711 1.3378 1.3125 1.338 1.3375 1.3677 1.345 1.392 1.1047 1.3313 1.355 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 2 2 2 3 3 4 1 1 1 6 6 9 5 5 5 8 8 11 8 8 8 12 12 13 6 7 7 7 16 16 17 7 7 7 18 18 19 14 21 21 21 23 23 24 1 1 1 1 1 1 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 13 13 13 13 13 13 14 14 14 14 14 14 21 22 22 22 22 22 22 3 4 5 4 5 5 6 9 10 9 10 10 8 11 15 11 15 15 12 13 14 13 14 14 7 16 17 20 17 20 20 18 19 21 19 21 21 22 23 24 25 24 25 25 115.9971 112.8308 104.2697 116.2095 102.4214 102.6506 119.1395 106.361 108.8829 107.4485 108.3811 105.8554 115.1527 111.1227 109.6414 111.3963 104.2309 104.5145 109.1882 106.9993 118.3776 104.1166 106.3029 110.95 122.6102 109.8878 116.1157 109.1328 107.9049 106.0784 107.2358 110.7547 106.6792 112.291 103.6244 114.4053 108.4004 118.5114 114.1756 106.2019 109.3103 111.075 110.1071 105.5551 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 3 4 4 4 1 1 1 9 9 9 10 10 10 5 11 15 12 13 14 8 8 8 12 12 12 14 14 14 8 8 8 12 12 12 13 13 13 7 18 19 14 14 14 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 14 14 14 21 21 21 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 21 21 21 22 22 22 6 9 10 6 9 10 6 9 10 8 11 15 8 11 15 8 11 15 7 7 7 6 6 6 16 17 20 16 17 20 16 17 20 18 19 21 18 19 21 18 19 21 22 22 22 23 24 25 -110.958 127.6122 13.9494 127.7674 6.3376 -107.3251 6.9083 -114.5215 131.8157 -17.2433 110.597 -134.3691 103.6398 -128.5198 -13.4859 -142.3921 -14.5518 100.4821 106.1539 -21.5491 -133.7014 68.6493 -179.2378 -53.0737 -176.9014 60.3159 -60.9736 -61.3529 175.8644 54.5749 52.6155 -70.1672 168.5433 26.0253 138.143 -103.2393 -97.1501 14.9676 133.5853 150.2634 -97.6189 20.9987 143.2791 15.937 -99.1218 -43.5682 -166.3129 80.2517 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 25 1.00e+00 60 F Berny optimization. local minimum Step number 41 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00047 0.00098 0.00202 0.00289 0.00463 0.01156 0.01400 0.04057 0.05025 0.05479 0.07087 0.07611 0.08278 0.08546 0.08759 0.08931 0.09449 0.10096 0.10886 0.10999 0.11540 0.12674 0.14051 0.15656 0.16029 0.16606 0.18801 0.19721 0.20128 0.20585 0.21347 0.21771 0.22355 0.23023 0.23747 0.24364 0.24672 0.25099 0.25252 0.25658 0.26426 0.26864 0.27381 0.27760 0.29561 0.32111 0.33257 0.34487 0.35918 0.43086 0.45087 0.49278 0.50108 0.50795 0.52429 0.54254 0.55245 0.56309 0.56839 0.57159 0.58219 0.59308 0.60094 0.62410 0.63955 0.80309 0.90275 1.01572 1.72702 -7.21044781e-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 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 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 2.77875 2.77542 2.80409 3.61327 2.94260 2.56835 2.56887 2.61665 2.53972 2.57955 2.62956 2.57693 2.96048 2.97166 2.54212 2.51962 2.53342 2.54859 2.56186 2.57926 2.66790 2.06475 2.54541 2.57269 2.03260 2.00411 1.80510 2.00383 1.77575 1.79222 2.05770 1.91124 1.89580 1.86584 1.84827 1.87706 1.89472 1.93881 1.90236 1.94906 1.92038 1.85804 1.98419 1.88552 1.87167 1.85947 1.87623 1.98985 2.15219 1.93651 1.94977 1.91119 1.89364 1.88062 1.89022 1.87890 1.89095 1.97161 1.87554 1.96787 1.87544 2.10801 1.99722 1.82281 1.88874 1.94044 1.93789 1.86914 -1.04891 3.09710 1.05181 3.11956 0.98238 -1.06291 1.04112 -1.09606 -3.14135 -1.13339 1.01616 3.05806 1.02669 -3.10694 -1.06504 3.02456 -1.10907 0.93283 -3.11471 1.02510 -1.03426 -0.08388 1.97591 -2.15524 2.97949 0.86397 -1.22999 -1.16556 3.00210 0.90814 0.90097 -1.21455 2.97468 0.96727 2.99061 -1.21689 -1.17261 0.85073 2.92641 3.05363 -1.20622 0.86947 1.78481 -0.35031 -2.41372 -0.67341 -2.79897 1.49723 -0.00001 -0.00000 0.00002 -0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 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 0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00001 -0.00001 0.00000 -0.00000 -0.00002 0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00002 -0.00001 0.00001 0.00002 0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00011 0.00012 0.00011 0.00011 0.00012 0.00011 0.00011 0.00011 0.00011 0.00011 0.00011 0.00011 0.00010 0.00010 0.00010 0.00010 0.00011 0.00011 -0.00002 -0.00002 -0.00002 0.00009 0.00008 0.00008 -0.00004 -0.00004 -0.00004 -0.00005 -0.00006 -0.00006 -0.00004 -0.00004 -0.00004 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00019 0.00020 0.00019 -0.00022 -0.00022 -0.00021 -0.00001 -0.00000 0.00001 -0.00001 -0.00002 -0.00001 0.00002 0.00006 -0.00004 -0.00004 -0.00003 -0.00000 0.00000 -0.00001 -0.00000 0.00003 -0.00002 -0.00002 -0.00000 0.00003 -0.00007 0.00001 0.00004 0.00005 0.00001 -0.00001 -0.00000 0.00001 -0.00002 0.00001 0.00002 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00004 0.00002 0.00003 -0.00002 0.00000 0.00002 -0.00001 0.00002 -0.00000 -0.00001 -0.00002 0.00002 -0.00001 0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00002 0.00002 0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00003 -0.00002 0.00003 -0.00001 0.00004 0.00004 -0.00000 0.00004 0.00004 -0.00000 0.00005 0.00002 0.00003 0.00002 -0.00000 -0.00000 0.00003 0.00001 0.00002 0.00003 0.00001 0.00002 0.00002 -0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00002 0.00003 0.00002 0.00003 0.00004 0.00003 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00002 -0.00003 -0.00001 0.00002 0.00004 -0.00003 -0.00003 -0.00003 -0.00000 -0.00000 -0.00001 -0.00000 0.00002 -0.00002 -0.00002 0.00001 0.00003 -0.00006 0.00001 0.00003 0.00005 0.00001 -0.00001 -0.00001 0.00002 -0.00002 0.00001 0.00002 -0.00001 -0.00001 -0.00000 -0.00001 0.00001 -0.00004 0.00002 0.00003 -0.00002 -0.00000 0.00002 -0.00002 0.00001 0.00000 -0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00003 -0.00000 0.00002 0.00001 0.00001 0.00002 0.00002 0.00002 -0.00003 -0.00002 -0.00002 0.00011 0.00010 0.00010 0.00011 0.00010 0.00010 0.00009 0.00009 0.00009 0.00014 0.00010 0.00015 0.00014 0.00010 0.00015 0.00014 0.00011 0.00015 -0.00000 0.00001 0.00000 0.00009 0.00008 0.00011 -0.00002 -0.00002 -0.00001 -0.00004 -0.00004 -0.00004 -0.00005 -0.00004 -0.00004 -0.00000 -0.00001 -0.00001 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00019 0.00020 0.00018 -0.00023 -0.00022 -0.00022 2.77874 2.77542 2.80410 3.61324 2.94257 2.56834 2.56888 2.61669 2.53968 2.57952 2.62953 2.57693 2.96048 2.97165 2.54212 2.51964 2.53340 2.54857 2.56187 2.57929 2.66783 2.06476 2.54545 2.57274 2.03261 2.00410 1.80509 2.00385 1.77573 1.79224 2.05771 1.91123 1.89579 1.86584 1.84827 1.87707 1.89468 1.93883 1.90238 1.94904 1.92037 1.85806 1.98417 1.88552 1.87167 1.85947 1.87622 1.98988 2.15218 1.93652 1.94978 1.91117 1.89363 1.88063 1.89022 1.87890 1.89095 1.97158 1.87554 1.96789 1.87546 2.10802 1.99725 1.82283 1.88876 1.94041 1.93786 1.86912 -1.04880 3.09720 1.05191 3.11967 0.98248 -1.06281 1.04121 -1.09597 -3.14126 -1.13325 1.01626 3.05821 1.02683 -3.10684 -1.06489 3.02470 -1.10897 0.93299 -3.11472 1.02512 -1.03425 -0.08378 1.97599 -2.15513 2.97947 0.86395 -1.23000 -1.16561 3.00206 0.90811 0.90093 -1.21459 2.97464 0.96726 2.99060 -1.21690 -1.17259 0.85075 2.92643 3.05365 -1.20620 0.86949 1.78500 -0.35011 -2.41354 -0.67364 -2.79919 1.49701 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000006 0.000952 0.000209 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.810643e-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 1 1 1 1 5 5 5 6 6 6 7 7 7 7 13 13 13 14 14 14 21 22 22 22 2 3 4 5 6 9 10 8 11 15 8 12 13 14 16 17 20 18 19 21 22 23 24 25 1.4705 1.4687 1.4839 1.9121 1.5572 1.3591 1.3594 1.3847 1.344 1.365 1.3915 1.3637 1.5666 1.5725 1.3452 1.3333 1.3406 1.3487 1.3557 1.3649 1.4118 1.0926 1.347 1.3614 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 2 2 2 3 3 4 1 1 1 6 6 9 5 5 5 8 8 11 8 8 8 12 12 13 6 7 7 7 16 16 17 7 7 7 18 18 19 14 21 21 21 23 23 24 1 1 1 1 1 1 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 13 13 13 13 13 13 14 14 14 14 14 14 21 22 22 22 22 22 22 3 4 5 4 5 5 6 9 10 9 10 10 8 11 15 11 15 15 12 13 14 13 14 14 7 16 17 20 17 20 20 18 19 21 19 21 21 22 23 24 25 24 25 25 116.4596 114.8272 103.4247 114.811 101.7432 102.6867 117.8975 109.506 108.6215 106.9046 105.8983 107.5476 108.5596 111.0857 108.997 111.6728 110.0294 106.4578 113.6858 108.0322 107.2387 106.5401 107.4999 114.0102 123.3116 110.9539 111.7138 109.5029 108.4979 107.7513 108.3018 107.6533 108.3433 112.9647 107.4608 112.7507 107.455 120.7802 114.4324 104.4394 108.2166 111.179 111.0327 107.0937 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 3 4 4 4 1 1 1 9 9 9 10 10 10 5 11 15 12 13 14 8 8 8 12 12 12 14 14 14 8 8 8 12 12 12 13 13 13 7 18 19 14 14 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 14 14 14 21 21 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 21 21 21 22 22 6 9 10 6 9 10 6 9 10 8 11 15 8 11 15 8 11 15 7 7 7 6 6 6 16 17 20 16 17 20 16 17 20 18 19 21 18 19 21 18 19 21 22 22 22 23 24 -60.098 177.4505 60.2641 178.7377 56.2862 -60.9002 59.6519 -62.7996 -179.986 -64.9385 58.2217 175.2141 58.8253 -178.0146 -61.0222 173.2947 -63.5452 53.4473 -178.4599 58.7341 -59.2585 -4.8058 113.2115 -123.4863 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AuxInfo=1/0/N:5;6;7;13;14;22;9;10;11;12;15;16;17;18;19;20;24;25;2;3;4;8;21;1;23/rA:25nS0O0O0O0C0C0C0O0F0F0F0F0C0C0F0F0F0F0F0F0O0C0H0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-6.6872,2.3755,1.3653;-7.8139,1.4492,1.5519;-6.6162,3.0674,.0718;-6.376,3.2231,2.5428;-5.17,1.2157,1.2701;-4.8696,.3068,2.4982;-4.1895,.6153,4.8246;-4.5441,1.1142,3.575;-4.0505,1.951,1.0393;-5.3325,.3742,.2149;-5.9138,-.4927,2.775;-4.2919,-.741,4.9222;-2.6845,.9684,5.0785;-5.1793,1.241,5.8742;-3.8223,-.5153,2.1969;-2.3333,.6935,6.3477;-2.4326,2.2556,4.8392;-6.4348,.9528,5.4748;-4.9809,.6271,7.0666;-1.9093,.2306,4.271;-4.9794,2.5778,6.0638;-5.8361,3.5281,5.4671;-6.1576,3.2738,4.4542;-5.1276,4.6736,5.4795;-6.9067,3.7108,6.288; Gaussian 16 GINC-C0930 ANFRY Original File: 3_69 ES64L-G16RevC.02 RB3LYP 6-311+G(d,p) Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 412.10703839999974 AuxInfo=1/0/N:5;6;7;13;14;22;9;10;11;12;15;16;17;18;19;20;24;25;2;3;4;8;21;1;23/rA:25nS0O0O0O0C0C0C0O0F0F0F0F0C0C0F0F0F0F0F0F0O0C0H0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-6.6872,2.3755,1.3653;-7.8139,1.4492,1.5519;-6.6162,3.0674,.0718;-6.376,3.2231,2.5428;-5.17,1.2157,1.2701;-4.8696,.3068,2.4982;-4.1895,.6153,4.8246;-4.5441,1.1142,3.575;-4.0505,1.951,1.0393;-5.3325,.3742,.2149;-5.9138,-.4927,2.775;-4.2919,-.741,4.9222;-2.6845,.9684,5.0785;-5.1793,1.241,5.8742;-3.8223,-.5153,2.1969;-2.3333,.6935,6.3477;-2.4326,2.2556,4.8392;-6.4348,.9528,5.4748;-4.9809,.6271,7.0666;-1.9093,.2306,4.271;-4.9794,2.5778,6.0638;-5.8361,3.5281,5.4671;-6.1576,3.2738,4.4542;-5.1276,4.6736,5.4795;-6.9067,3.7108,6.288; Original File: 3_69 Redundant internal coordinates found in file. (old form). Charge = -1 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 1 1 1 1 5 5 5 6 6 6 7 7 7 7 13 13 13 14 14 14 21 22 22 22 2 3 4 5 6 9 10 8 11 15 8 12 13 14 16 17 20 18 19 21 22 23 24 25 1.4705 1.4687 1.4839 1.9121 1.5572 1.3591 1.3594 1.3847 1.344 1.365 1.3915 1.3637 1.5666 1.5725 1.3452 1.3333 1.3406 1.3487 1.3557 1.3649 1.4118 1.0926 1.347 1.3614 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 2 2 2 3 3 4 1 1 1 6 6 9 5 5 5 8 8 11 8 8 8 12 12 13 6 7 7 7 16 16 17 7 7 7 18 18 19 14 21 21 21 23 23 24 1 1 1 1 1 1 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 13 13 13 13 13 13 14 14 14 14 14 14 21 22 22 22 22 22 22 3 4 5 4 5 5 6 9 10 9 10 10 8 11 15 11 15 15 12 13 14 13 14 14 7 16 17 20 17 20 20 18 19 21 19 21 21 22 23 24 25 24 25 25 116.4596 114.8272 103.4247 114.811 101.7432 102.6867 117.8975 109.506 108.6215 106.9046 105.8983 107.5476 108.5596 111.0857 108.997 111.6728 110.0294 106.4578 113.6858 108.0322 107.2387 106.5401 107.4999 114.0102 123.3116 110.9539 111.7138 109.5029 108.4979 107.7513 108.3018 107.6533 108.3433 112.9647 107.4608 112.7507 107.455 120.7802 114.4324 104.4394 108.2166 111.179 111.0327 107.0937 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 3 4 4 4 1 1 1 9 9 9 10 10 10 5 11 15 12 13 14 8 8 8 12 12 12 14 14 14 8 8 8 12 12 12 13 13 13 7 18 19 14 14 14 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 14 14 14 21 21 21 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 21 21 21 22 22 22 6 9 10 6 9 10 6 9 10 8 11 15 8 11 15 8 11 15 7 7 7 6 6 6 16 17 20 16 17 20 16 17 20 18 19 21 18 19 21 18 19 21 22 22 22 23 24 25 -60.098 177.4505 60.2641 178.7377 56.2862 -60.9002 59.6519 -62.7996 -179.986 -64.9385 58.2217 175.2141 58.8253 -178.0146 -61.0222 173.2947 -63.5452 53.4473 -178.4599 58.7341 -59.2585 -4.8058 113.2115 -123.4863 170.7124 49.5021 -70.473 -66.7818 172.0078 52.0328 51.6219 -69.5885 170.4365 55.4204 171.3492 -69.7227 -67.1857 48.743 167.6712 174.9602 -69.1111 49.8171 102.2623 -20.0712 -138.2959 -38.5837 -160.3692 85.7848 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00039 0.00097 0.00212 0.00251 0.00456 0.00981 0.01243 0.03280 0.04658 0.05325 0.07608 0.08158 0.08521 0.09214 0.09838 0.10257 0.10520 0.10926 0.11038 0.11253 0.11677 0.12588 0.13518 0.14444 0.15101 0.15423 0.17130 0.18544 0.19442 0.19834 0.20200 0.20434 0.20583 0.21028 0.21897 0.22329 0.22856 0.23272 0.23536 0.23806 0.24865 0.25283 0.25481 0.27329 0.28428 0.29439 0.30855 0.31673 0.32471 0.32723 0.33336 0.34462 0.35512 0.36389 0.37346 0.38057 0.39317 0.41913 0.42031 0.44741 0.47908 0.48724 0.50402 0.50965 0.51238 0.53287 0.54519 0.56818 1.40806 Angle between quadratic step and forces= 76.37 degrees. 1 2 0.00023986 0.00000003 0.00000003 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 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 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 2.77875 2.77542 2.80409 3.61327 2.94260 2.56835 2.56887 2.61665 2.53972 2.57955 2.62956 2.57693 2.96048 2.97166 2.54212 2.51962 2.53342 2.54859 2.56186 2.57926 2.66790 2.06475 2.54541 2.57269 2.03260 2.00411 1.80510 2.00383 1.77575 1.79222 2.05770 1.91124 1.89580 1.86584 1.84827 1.87706 1.89472 1.93881 1.90236 1.94906 1.92038 1.85804 1.98419 1.88552 1.87167 1.85947 1.87623 1.98985 2.15219 1.93651 1.94977 1.91119 1.89364 1.88062 1.89022 1.87890 1.89095 1.97161 1.87554 1.96787 1.87544 2.10801 1.99722 1.82281 1.88874 1.94044 1.93789 1.86914 -1.04891 3.09710 1.05181 3.11956 0.98238 -1.06291 1.04112 -1.09606 -3.14135 -1.13339 1.01616 3.05806 1.02669 -3.10694 -1.06504 3.02456 -1.10907 0.93283 -3.11471 1.02510 -1.03426 -0.08388 1.97591 -2.15524 2.97949 0.86397 -1.22999 -1.16556 3.00210 0.90814 0.90097 -1.21455 2.97468 0.96727 2.99061 -1.21689 -1.17261 0.85073 2.92641 3.05363 -1.20622 0.86947 1.78481 -0.35031 -2.41372 -0.67341 -2.79897 1.49723 -0.00001 -0.00000 0.00002 -0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00002 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 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 0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00002 -0.00000 0.00003 -0.00002 -0.00004 -0.00002 0.00006 0.00006 -0.00003 -0.00007 -0.00005 0.00001 0.00001 -0.00001 -0.00000 0.00002 -0.00003 -0.00003 0.00000 0.00006 -0.00008 0.00001 0.00007 0.00003 0.00002 -0.00002 -0.00001 0.00001 -0.00003 0.00001 0.00003 -0.00001 -0.00001 0.00001 -0.00002 0.00000 -0.00005 0.00001 0.00005 -0.00003 -0.00000 0.00003 -0.00002 0.00002 0.00001 -0.00001 -0.00002 0.00002 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00001 -0.00000 0.00005 0.00002 0.00002 -0.00005 -0.00002 -0.00003 0.00016 0.00013 0.00014 0.00015 0.00013 0.00014 0.00014 0.00012 0.00012 0.00026 0.00020 0.00027 0.00028 0.00022 0.00029 0.00028 0.00022 0.00029 -0.00004 -0.00001 -0.00002 0.00006 0.00004 0.00008 -0.00007 -0.00006 -0.00006 -0.00009 -0.00008 -0.00008 -0.00011 -0.00010 -0.00010 -0.00008 -0.00007 -0.00009 -0.00005 -0.00004 -0.00006 -0.00003 -0.00002 -0.00004 0.00009 0.00008 0.00008 -0.00008 -0.00007 -0.00005 -0.00002 -0.00000 0.00003 -0.00002 -0.00004 -0.00002 0.00006 0.00006 -0.00003 -0.00007 -0.00005 0.00001 0.00001 -0.00001 -0.00000 0.00002 -0.00003 -0.00003 0.00000 0.00006 -0.00008 0.00001 0.00007 0.00003 0.00002 -0.00002 -0.00001 0.00001 -0.00003 0.00001 0.00003 -0.00001 -0.00001 0.00001 -0.00002 0.00000 -0.00005 0.00001 0.00005 -0.00003 -0.00000 0.00003 -0.00002 0.00002 0.00001 -0.00001 -0.00002 0.00002 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00001 -0.00000 0.00005 0.00002 0.00002 -0.00005 -0.00002 -0.00003 0.00016 0.00013 0.00014 0.00015 0.00013 0.00014 0.00014 0.00012 0.00012 0.00026 0.00020 0.00027 0.00028 0.00022 0.00029 0.00028 0.00022 0.00029 -0.00004 -0.00001 -0.00002 0.00006 0.00004 0.00008 -0.00007 -0.00006 -0.00006 -0.00009 -0.00008 -0.00008 -0.00011 -0.00010 -0.00010 -0.00008 -0.00007 -0.00009 -0.00005 -0.00004 -0.00006 -0.00003 -0.00002 -0.00004 0.00009 0.00008 0.00008 -0.00008 -0.00007 -0.00005 2.77873 2.77542 2.80412 3.61325 2.94256 2.56833 2.56892 2.61672 2.53969 2.57949 2.62951 2.57693 2.96049 2.97165 2.54212 2.51964 2.53339 2.54856 2.56187 2.57932 2.66781 2.06476 2.54548 2.57272 2.03262 2.00410 1.80509 2.00384 1.77573 1.79223 2.05773 1.91123 1.89579 1.86585 1.84825 1.87706 1.89467 1.93882 1.90240 1.94903 1.92037 1.85806 1.98417 1.88554 1.87168 1.85946 1.87621 1.98987 2.15219 1.93651 1.94979 1.91117 1.89363 1.88063 1.89022 1.87891 1.89095 1.97158 1.87555 1.96788 1.87544 2.10801 1.99727 1.82284 1.88875 1.94039 1.93787 1.86911 -1.04875 3.09723 1.05195 3.11972 0.98251 -1.06277 1.04127 -1.09594 -3.14122 -1.13312 1.01636 3.05833 1.02698 -3.10672 -1.06475 3.02484 -1.10885 0.93312 -3.11476 1.02510 -1.03427 -0.08382 1.97596 -2.15516 2.97943 0.86391 -1.23004 -1.16565 3.00202 0.90806 0.90086 -1.21465 2.97458 0.96719 2.99054 -1.21698 -1.17266 0.85069 2.92636 3.05360 -1.20624 0.86943 1.78490 -0.35023 -2.41364 -0.67349 -2.79904 1.49718 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000006 0.001176 0.000240 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.984900e-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 1 1 1 1 5 5 5 6 6 6 7 7 7 7 13 13 13 14 14 14 21 22 22 22 2 3 4 5 6 9 10 8 11 15 8 12 13 14 16 17 20 18 19 21 22 23 24 25 1.4705 1.4687 1.4839 1.9121 1.5572 1.3591 1.3594 1.3847 1.344 1.365 1.3915 1.3637 1.5666 1.5725 1.3452 1.3333 1.3406 1.3487 1.3557 1.3649 1.4118 1.0926 1.347 1.3614 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 2 2 2 3 3 4 1 1 1 6 6 9 5 5 5 8 8 11 8 8 8 12 12 13 6 7 7 7 16 16 17 7 7 7 18 18 19 14 21 21 21 23 23 24 1 1 1 1 1 1 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 13 13 13 13 13 13 14 14 14 14 14 14 21 22 22 22 22 22 22 3 4 5 4 5 5 6 9 10 9 10 10 8 11 15 11 15 15 12 13 14 13 14 14 7 16 17 20 17 20 20 18 19 21 19 21 21 22 23 24 25 24 25 25 116.4596 114.8272 103.4247 114.811 101.7432 102.6867 117.8975 109.506 108.6215 106.9046 105.8983 107.5476 108.5596 111.0857 108.997 111.6728 110.0294 106.4578 113.6858 108.0322 107.2387 106.5401 107.4999 114.0102 123.3116 110.9539 111.7138 109.5029 108.4979 107.7513 108.3018 107.6533 108.3433 112.9647 107.4608 112.7507 107.455 120.7802 114.4324 104.4394 108.2166 111.179 111.0327 107.0937 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 3 4 4 4 1 1 1 9 9 9 10 10 10 5 11 15 12 13 14 8 8 8 12 12 12 14 14 14 8 8 8 12 12 12 13 13 13 7 18 19 14 14 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 14 14 14 21 21 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 21 21 21 22 22 6 9 10 6 9 10 6 9 10 8 11 15 8 11 15 8 11 15 7 7 7 6 6 6 16 17 20 16 17 20 16 17 20 18 19 21 18 19 21 18 19 21 22 22 22 23 24 -60.098 177.4505 60.2641 178.7377 56.2862 -60.9002 59.6519 -62.7996 -179.986 -64.9385 58.2217 175.2141 58.8253 -178.0146 -61.0222 173.2947 -63.5452 53.4473 -178.4599 58.7341 -59.2585 -4.8058 113.2115 -123.4863 170.7124 49.5021 -70.473 -66.7818 172.0078 52.0328 51.6219 -69.5885 170.4365 55.4204 171.3492 -69.7227 -67.1857 48.743 167.6712 174.9602 -69.1111 49.8171 102.2623 -20.0712 -138.2959 -38.5837 -160.3692 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6-311+G(d,p) (5D, 7F) 25 25 25 1.00e+00 60 F 0.000000 1.470452 0.000000 1.468690 2.498761 0.000000 1.483861 2.489256 2.487550 0.000000 1.912058 2.669027 2.637443 2.665339 0.000000 2.977728 3.296903 4.069324 3.282780 1.557154 0.000000 4.615567 4.954005 5.872910 4.097342 3.735871 2.443347 0.000000 3.326577 3.859565 4.514505 2.978036 2.390527 1.384673 1.391504 0.000000 2.690463 3.831088 2.960585 3.047453 1.359113 2.345782 4.016510 2.715458 0.000000 2.676535 3.016650 2.986925 3.824207 1.359387 2.330742 4.755445 3.529776 2.192987 0.000000 3.288177 2.979494 4.524990 3.751701 2.395152 1.343960 2.898566 2.257889 3.529338 2.764736 0.000000 5.301062 5.344167 6.590355 5.071420 4.235299 2.703196 1.363652 2.306596 4.730976 4.948261 2.702307 0.000000 5.638213 6.243310 6.703090 5.014092 4.554467 3.445316 1.566619 2.395870 4.375721 5.569527 4.227195 2.351638 0.000000 4.887843 5.066247 6.250502 4.057012 4.604231 3.516577 1.572535 2.388745 5.015506 5.727379 3.626312 2.371090 2.632870 0.000000 4.154037 4.495326 5.015781 4.540608 2.381573 1.365040 2.884084 2.252866 2.734007 2.645845 2.170036 2.774628 3.434998 4.295186 0.000000 6.827088 7.321693 7.960214 6.100764 5.839649 4.626064 2.402349 3.571068 5.719185 6.834319 5.195254 2.815291 1.345234 2.936644 4.572389 0.000000 5.493970 6.357265 6.394485 4.664743 4.616660 3.900906 2.403674 2.712874 4.141254 5.773501 4.892121 3.527558 1.333325 3.105717 4.073184 2.173830 0.000000 4.356029 4.187726 5.804854 3.708639 4.398642 3.424526 2.361787 2.685123 5.133690 5.405187 3.106384 2.786846 3.771290 1.348656 4.441276 4.201419 4.256659 0.000000 6.202612 6.254063 7.586575 5.399081 5.829346 4.580916 2.377512 3.552331 6.240708 6.865329 4.532258 2.635240 3.056542 1.355679 5.134245 2.744262 3.755937 2.180352 0.000000 5.989312 6.613799 6.916336 5.647437 4.539634 3.451321 2.377801 2.864894 4.241304 5.309496 4.335526 2.654196 1.340629 3.779487 2.918464 2.169479 2.167411 4.738269 4.172168 0.000000 5.003246 5.446529 6.230744 3.842371 4.987058 4.228787 2.451658 2.919833 5.147933 6.260143 4.595275 3.576308 2.971175 1.364886 5.085108 3.260853 2.844241 2.259538 2.193360 4.260184 0.000000 4.344755 4.854071 5.470775 2.989235 4.837912 4.486135 3.407125 3.328075 5.028023 6.147018 4.839437 4.572396 4.078771 2.414179 5.576598 4.591341 3.687470 2.643981 3.421400 5.265404 1.411789 0.000000 3.260165 3.807382 4.411183 1.924504 3.917863 3.779978 3.328359 2.835490 4.225094 5.201939 4.131071 4.451763 4.215117 2.665663 4.990604 4.986790 3.880754 2.550534 3.900513 5.229019 2.112586 1.092619 0.000000 4.963888 5.747991 5.834301 3.505212 5.447766 5.293781 4.216478 4.078845 5.318705 6.800218 5.884159 5.506987 4.456297 3.455658 6.277255 4.939942 3.676898 3.943749 4.349109 5.617712 2.180795 1.346975 2.017816 0.000000 5.105308 5.326274 6.256185 3.813919 5.866956 5.486358 4.371103 4.436716 6.229293 7.105900 5.567466 5.340504 5.177938 3.042202 6.641571 5.479366 4.922794 2.913845 3.718092 6.415160 2.246837 1.361410 2.028542 2.178488 0.000000 0.3016186 0.2004794 0.1560446 1 -2202.26795969 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111111 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 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 5.71D-14 1.28D-09 XBig12= 7.37D+01 1.45D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 5.71D-14 1.28D-09 XBig12= 2.24D+01 5.65D-01. 75 vectors produced by pass 2 Test12= 5.71D-14 1.28D-09 XBig12= 2.33D-01 3.81D-02. 75 vectors produced by pass 3 Test12= 5.71D-14 1.28D-09 XBig12= 3.51D-03 7.95D-03. 75 vectors produced by pass 4 Test12= 5.71D-14 1.28D-09 XBig12= 2.00D-05 4.03D-04. 75 vectors produced by pass 5 Test12= 5.71D-14 1.28D-09 XBig12= 5.61D-08 2.27D-05. 44 vectors produced by pass 6 Test12= 5.71D-14 1.28D-09 XBig12= 1.28D-10 1.01D-06. 6 vectors produced by pass 7 Test12= 5.71D-14 1.28D-09 XBig12= 2.38D-13 3.94D-08. 3 vectors produced by pass 8 Test12= 5.71D-14 1.28D-09 XBig12= 3.96D-16 2.04D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 503 with 78 vectors. Isotropic polarizability for W= 0.000000 121.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT26621.800S 2025-09-25T03:29:17.000 -24.64781 -24.64425 -24.62581 -24.62544 -24.61924 -24.61514 -24.60521 -24.60516 -19.12484 -19.11839 -18.98001 -18.97638 -18.97583 -10.38157 -10.35748 -10.33898 -10.30871 -10.30855 -10.26307 -7.99262 -5.95542 -5.95492 -5.95468 -1.27285 -1.23712 -1.21864 -1.20009 -1.19601 -1.18208 -1.18026 -1.17584 -1.16478 -1.14278 -1.13245 -1.11897 -1.04344 -1.02913 -0.99911 -0.86399 -0.86324 -0.76750 -0.69307 -0.67964 -0.63779 -0.60501 -0.58736 -0.56005 -0.55863 -0.55619 -0.54279 -0.53197 -0.53068 -0.52215 -0.51741 -0.50333 -0.49070 -0.48561 -0.48313 -0.46421 -0.43296 -0.42507 -0.42047 -0.41928 -0.41633 -0.40617 -0.39813 -0.38898 -0.38561 -0.38300 -0.37927 -0.37372 -0.36703 -0.36379 -0.36237 -0.36028 -0.35590 -0.35137 -0.34572 -0.34408 -0.33836 -0.33719 -0.33519 -0.33148 -0.32960 -0.32703 -0.31637 -0.30013 -0.29171 -0.28630 -0.26024 -0.21852 -0.21581 -0.18647 -0.18391 -0.17489 -0.13851 0.08772 0.10423 0.10927 0.11363 0.12237 0.13320 0.14172 0.14334 0.14631 0.14725 0.15147 0.15803 0.16784 0.17319 0.18094 0.18180 0.18648 0.19188 0.19547 0.19866 0.20076 0.20531 0.21134 0.21293 0.21759 0.22065 0.22301 0.22823 0.22997 0.23651 0.23987 0.24495 0.24857 0.25136 0.25621 0.26399 0.26726 0.27227 0.27464 0.27661 0.28007 0.29137 0.29788 0.30019 0.30279 0.31095 0.31817 0.32134 0.32514 0.33733 0.33933 0.34470 0.35071 0.35237 0.36092 0.36174 0.36629 0.37046 0.37500 0.37716 0.38413 0.38789 0.39191 0.39321 0.40022 0.40331 0.40484 0.40709 0.41049 0.41467 0.42141 0.42446 0.42797 0.43099 0.43230 0.43593 0.43787 0.44413 0.44495 0.45226 0.45447 0.45757 0.46349 0.46771 0.47111 0.47305 0.47850 0.48362 0.48571 0.49353 0.49494 0.50224 0.50526 0.51015 0.51424 0.51481 0.52050 0.52336 0.52693 0.52885 0.53417 0.53946 0.55430 0.55614 0.56230 0.57410 0.57565 0.58063 0.58926 0.59557 0.60771 0.61135 0.61946 0.62627 0.63192 0.64216 0.64458 0.65985 0.66764 0.68287 0.69308 0.69687 0.70893 0.71820 0.73234 0.73511 0.75532 0.76202 0.77674 0.79379 0.80643 0.80668 0.82017 0.83755 0.85849 0.86002 0.86566 0.89837 0.91755 0.92100 0.93572 0.94534 0.96352 0.98873 1.00954 1.05343 1.07997 1.10405 1.11645 1.13439 1.14473 1.16340 1.17448 1.19247 1.20395 1.21610 1.22644 1.24222 1.24359 1.26656 1.28031 1.29398 1.30086 1.31148 1.31486 1.33150 1.33822 1.35234 1.36346 1.38103 1.38976 1.40363 1.42390 1.43574 1.44920 1.46871 1.47572 1.48069 1.48398 1.48442 1.49870 1.50194 1.51021 1.51212 1.52177 1.53055 1.53368 1.54481 1.55134 1.55230 1.55456 1.55771 1.56124 1.56491 1.57223 1.57776 1.58180 1.58481 1.58900 1.60223 1.60567 1.61002 1.61547 1.61744 1.62673 1.63532 1.63698 1.64698 1.65111 1.66595 1.67320 1.67678 1.69240 1.71053 1.72643 1.73859 1.74311 1.75910 1.76499 1.77725 1.79151 1.80592 1.82843 1.84305 1.84901 1.87355 1.88507 1.89936 1.90257 1.92781 1.94785 1.95944 1.97210 1.97899 1.99070 2.00411 2.01731 2.03411 2.06799 2.07173 2.09190 2.10161 2.11069 2.13989 2.15220 2.16158 2.17525 2.18517 2.21374 2.22715 2.25515 2.26969 2.28134 2.30001 2.34125 2.38275 2.53072 2.65216 2.79678 2.84802 2.87687 2.88365 2.90283 2.90745 2.92022 2.92501 2.94093 2.95574 2.96149 2.97408 2.97928 2.98890 2.99345 2.99889 3.00916 3.02110 3.03016 3.05188 3.06305 3.08241 3.10669 3.11462 3.13958 3.14379 3.16474 3.20585 3.21435 3.25590 3.28538 3.30293 3.31142 3.37810 3.38568 3.50591 3.52558 3.60670 3.73595 3.74574 3.76986 3.80507 3.81021 3.81771 3.82225 3.82976 3.83260 3.84113 3.84672 3.84772 3.84852 3.85554 3.86037 3.86451 3.86892 3.87325 3.87630 3.87974 3.88261 3.88858 3.89939 3.90398 3.90490 3.91534 3.92233 3.92477 3.93050 3.94189 3.94575 3.95505 3.96603 3.98639 3.99944 4.03172 4.04022 4.06571 4.09203 4.10298 4.11876 4.13102 4.13847 4.17866 4.20344 4.20629 4.24224 4.25017 4.26796 4.27785 4.28383 4.30030 4.31609 4.40286 4.64744 4.71512 4.79240 4.80155 4.88881 4.91966 4.99875 5.00247 5.01615 5.02488 5.03832 5.05783 5.16520 5.18203 5.19951 5.21453 5.21973 5.23777 5.25738 5.27708 5.31288 5.42916 5.44465 5.48040 5.49713 5.76801 5.78361 6.39506 6.40558 6.41383 6.42389 6.43673 6.43987 6.44597 6.45535 6.45691 6.46372 6.47315 6.47625 6.48286 6.48798 6.49540 6.50327 6.51051 6.51732 6.52811 6.53696 6.54570 6.56971 6.58175 6.59892 6.63107 6.64386 6.65488 6.67219 6.69638 6.73238 6.81601 6.83327 6.84323 6.85818 6.87788 6.90301 8.35012 17.50511 17.58527 17.61475 23.55828 23.60685 23.63923 23.68274 23.71276 23.74466 49.98885 50.01019 50.01943 50.04677 50.07353 66.82743 66.83230 66.85022 66.85866 66.86619 66.87624 66.88567 66.89491 66.89893 66.90796 66.92536 66.94931 189.45059 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 S O O O C C C O F F F F C C F F F F F F O C H F F 0.336746 -0.230231 -0.275359 -0.281130 -0.189353 0.000238 -1.329478 0.260730 -0.035855 -0.056695 -0.042171 -0.026038 0.952247 0.293759 -0.100993 -0.071619 -0.051629 -0.071959 -0.040087 -0.065225 -0.161391 0.196111 0.268247 -0.121669 -0.157195 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 24 25 S O O O C C C O F F F F C C F F F F F F O C F F 0.336746 -0.230231 -0.275359 -0.281130 -0.189353 0.000238 -1.329478 0.260730 -0.035855 -0.056695 -0.042171 -0.026038 0.952247 0.293759 -0.100993 -0.071619 -0.051629 -0.071959 -0.040087 -0.065225 -0.161391 0.464358 -0.121669 -0.157195 -1.00000 117.055 -7.225 118.884 6.456 -0.058 128.858 161.326 3.047 170.394 1.876 -1.484 167.401 -2.8304 -2.1827 0.0013 0.0016 0.0022 2.3749 11.7968 20.5263 29.3898 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.7072 20.5090 29.3896 33.7253 43.1957 64.4187 69.8436 86.7625 108.3041 132.0284 138.6796 172.3024 192.2963 201.0088 204.8106 213.5839 237.7407 246.5723 261.7721 290.7255 293.8010 303.1224 309.0027 315.7118 335.6052 353.3725 377.3122 419.6345 437.3875 478.7743 497.6843 521.4712 522.1396 536.6165 552.7731 567.0645 586.3639 599.3798 606.8254 631.6684 657.4867 699.7543 740.3482 790.1448 806.0851 926.9804 963.6874 995.1596 1017.7742 1052.6215 1078.4083 1102.8762 1107.3633 1114.8098 1124.5819 1137.2193 1152.5828 1169.7849 1180.3088 1199.5522 1213.0225 1224.0119 1241.5259 1268.0244 1282.7718 1323.9269 1407.3423 1447.2030 3095.8784 16.8716 17.2225 15.1988 17.6319 18.3513 15.6134 12.2586 17.8365 16.2477 16.9743 17.6017 15.6927 16.7408 17.5510 14.1285 17.1630 17.9100 18.0353 17.6571 18.3066 18.5088 17.8308 18.0050 18.1735 17.3122 17.5015 16.2916 17.0701 17.2867 15.9195 17.4215 17.3632 17.4609 17.6130 13.3248 16.3754 13.9034 18.1625 17.8616 17.4207 14.6367 15.8699 16.2213 16.5753 14.6164 13.6400 13.1890 15.7215 10.3883 7.9628 12.5820 10.3853 13.1979 12.1269 11.9702 13.4228 10.9905 12.4274 11.0307 15.1394 12.2024 11.7816 19.1048 11.8711 12.7063 12.3910 1.1541 1.1773 1.1025 0.0014 0.0043 0.0077 0.0118 0.0202 0.0382 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