Gaussian 16 GINC-C151410 ANFRY Original File: 5_28 ES64L-G16RevC.02 24-Sep-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 24 24 (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 415.1060415999998 -1 1 AuxInfo=1/0/N:5;6;7;8;9;21;11;12;13;14;15;16;17;18;19;20;22;23;24;2;3;4;10;1/rA:24nS0O0O0O0C0C0C0C0C0O0F0F0F0F0F0F0F0F0F0F0C0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-6.7648,-.009,2.8805;-6.2438,-.7148,4.0352;-7.7217,-.7303,2.0873;-7.0221,1.3921,3.0817;-5.2158,.0708,1.7593;-3.9914,.252,2.6476;-3.4781,1.3802,4.671;-4.201,1.508,6.0482;-4.8278,.1628,6.5377;-4.3698,1.0119,3.7292;-5.3178,1.1117,.9025;-5.0502,-1.0325,.9932;-3.5174,-.9439,3.0331;-2.4299,.5509,4.8189;-2.9184,2.5803,4.382;-5.1034,2.4946,6.0115;-3.2759,1.9012,6.9563;-4.3965,-.8684,5.816;-4.3475,-.0714,7.7902;-2.9396,.8426,2.0153;-6.3859,.177,6.6957;-6.6362,.7137,7.9139;-7.0626,.9039,5.8431;-6.8601,-1.0551,6.7351; g16 Output=./5_28.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: 5_28 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 1 1 1 1 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 9 21 21 21 2 3 4 5 6 11 12 10 13 20 8 10 14 15 9 16 17 18 19 21 22 23 24 1.4501 1.437 1.4387 1.9139 1.5236 1.352 1.3534 1.375 1.3429 1.3619 1.5606 1.3482 1.3447 1.3553 1.5628 1.3376 1.3546 1.3305 1.3617 1.5661 1.3545 1.3089 1.3208 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 6 6 11 5 5 5 10 10 13 8 8 8 10 10 14 7 7 7 9 9 16 8 8 8 18 18 19 6 9 9 9 22 22 23 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 8 8 8 8 8 9 9 9 9 9 9 10 21 21 21 21 21 21 3 4 5 4 5 5 6 11 12 11 12 12 10 13 20 13 20 20 10 14 15 14 15 15 9 16 17 16 17 17 18 19 21 19 21 21 7 22 23 24 23 24 24 115.7533 115.2709 101.3037 116.546 103.6776 100.7218 108.293 110.0206 113.3719 109.7881 109.1848 106.145 107.6484 110.1882 113.6764 111.3151 109.76 104.2933 109.4159 108.3257 107.8762 115.0815 111.475 104.3377 113.0652 110.4064 107.3999 111.8943 108.2869 105.3678 111.5416 107.1357 115.0145 104.5544 112.5982 105.0543 121.2272 106.1496 116.9819 110.5949 105.6768 106.0497 110.5989 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 2 2 2 3 3 3 4 4 4 1 1 1 11 11 11 12 12 12 5 13 20 10 10 10 14 14 14 15 15 15 8 14 15 7 7 7 16 16 16 17 17 17 8 8 8 18 18 18 19 19 19 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 8 8 8 8 8 8 8 8 8 10 10 10 9 9 9 9 9 9 9 9 9 21 21 21 21 21 21 21 21 21 6 11 12 6 11 12 6 11 12 10 13 20 10 13 20 10 13 20 7 7 7 9 16 17 9 16 17 9 16 17 6 6 6 18 19 21 18 19 21 18 19 21 22 23 24 22 23 24 22 23 24 -35.6428 -155.6396 85.6832 -155.9521 84.0511 -34.6261 83.1031 -36.8936 -155.5709 -33.3604 88.2001 -155.1557 86.7817 -151.6577 -35.0136 -157.2368 -35.6763 80.9679 -177.5632 61.5811 -53.3649 61.6636 -64.5535 -178.9409 -64.5093 169.2736 54.8862 -176.9004 56.8824 -57.505 -149.4539 -27.2418 91.3096 12.3046 126.1601 -117.4932 137.7241 -108.4204 7.9263 -106.5787 7.2767 123.6235 -83.2152 34.3723 162.1839 147.506 -94.9066 32.9051 34.3135 151.901 -80.2874 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 24 1.00e+00 60 F Berny optimization. local minimum Step number 26 out of a maximum of 127 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00135 0.00300 0.00348 0.00453 0.00596 0.00729 0.02372 0.04757 0.05207 0.05556 0.07102 0.07265 0.07569 0.08109 0.08516 0.08890 0.09087 0.09787 0.10544 0.11105 0.12162 0.13537 0.14169 0.16894 0.17731 0.18631 0.18844 0.19326 0.20016 0.20709 0.21048 0.21297 0.23670 0.23678 0.24689 0.24923 0.25060 0.25299 0.25522 0.26294 0.26697 0.27810 0.28707 0.30206 0.32025 0.42727 0.49453 0.51704 0.52422 0.53066 0.53679 0.54005 0.54266 0.54662 0.55353 0.56115 0.56599 0.57965 0.58259 0.60191 0.61272 0.63737 0.70203 0.83526 0.97109 1.01670 -7.28291359e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 2.78744 2.78219 2.78534 3.62387 2.93703 2.57227 2.57233 2.63569 2.53599 2.57711 2.96079 2.55788 2.56460 2.56760 2.96555 2.54454 2.56684 2.52763 2.56816 2.95724 2.54204 2.51081 2.53635 2.02222 2.01574 1.78487 2.01860 1.76945 1.79588 2.04753 1.91348 1.91622 1.86189 1.84285 1.87359 1.89253 1.94666 1.91771 1.92946 1.92129 1.85629 1.89067 1.90121 1.86968 1.98550 1.95420 1.85875 2.01118 1.89715 1.87412 1.91297 1.87806 1.88644 1.93875 1.88637 1.99321 1.89756 1.87913 1.86568 2.14083 1.93341 1.95207 1.89863 1.90005 1.88404 1.89403 -0.87652 -3.00263 1.22629 -2.96994 1.18713 -0.86714 1.21978 -0.90634 -2.96061 -0.93614 1.19244 -3.03675 1.21646 -2.93814 -0.88415 -3.07703 -0.94845 1.10554 -2.86491 1.27921 -0.76653 1.23054 -0.92393 -2.96074 -0.93746 -3.09193 1.15444 -2.94153 1.18719 -0.84962 -2.88271 -0.76593 1.34256 -0.74565 1.33465 -2.87488 1.40043 -2.80245 -0.72880 -2.83538 -0.75508 1.31857 -0.90413 1.21899 -2.97233 -3.06575 -0.94262 1.14923 1.18121 -2.97885 -0.88699 -0.00003 -0.00004 -0.00002 0.00000 0.00002 0.00002 0.00001 0.00003 -0.00004 0.00000 0.00001 0.00001 -0.00000 -0.00003 0.00000 0.00001 0.00001 0.00003 -0.00001 -0.00001 -0.00003 0.00007 -0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00002 0.00001 0.00002 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 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 -0.00001 -0.00001 -0.00001 -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 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00002 -0.00000 -0.00002 -0.00008 -0.00004 -0.00003 -0.00001 -0.00003 0.00007 -0.00005 -0.00008 -0.00002 0.00005 -0.00006 -0.00016 0.00001 0.00001 -0.00003 0.00006 -0.00005 0.00007 -0.00005 -0.00007 -0.00002 0.00006 -0.00005 0.00003 -0.00000 -0.00007 -0.00003 -0.00002 0.00009 0.00002 -0.00001 -0.00005 0.00011 -0.00008 -0.00013 0.00007 0.00016 -0.00012 -0.00010 -0.00006 -0.00007 0.00008 0.00017 -0.00004 0.00000 0.00007 -0.00006 -0.00000 -0.00006 0.00004 0.00003 -0.00009 -0.00004 0.00008 0.00009 -0.00005 0.00001 -0.00006 0.00000 0.00008 -0.00005 -0.00003 0.00006 0.00020 0.00021 0.00023 0.00024 0.00025 0.00027 0.00023 0.00024 0.00026 0.00008 0.00018 -0.00010 0.00005 0.00015 -0.00013 -0.00001 0.00010 -0.00019 0.00021 0.00020 0.00021 0.00032 0.00027 0.00021 0.00032 0.00027 0.00021 0.00043 0.00038 0.00032 -0.00083 -0.00093 -0.00079 -0.00031 -0.00026 -0.00041 -0.00022 -0.00017 -0.00032 -0.00020 -0.00015 -0.00030 0.00010 0.00000 0.00013 0.00003 -0.00007 0.00006 -0.00007 -0.00018 -0.00005 -0.00005 -0.00003 -0.00001 0.00005 0.00011 0.00008 0.00001 0.00006 -0.00010 0.00004 0.00014 0.00001 -0.00002 -0.00000 0.00010 0.00001 -0.00000 0.00005 -0.00007 0.00002 -0.00009 0.00015 0.00001 -0.00000 -0.00010 0.00009 -0.00003 0.00007 0.00004 0.00004 -0.00002 -0.00004 -0.00003 -0.00001 0.00005 -0.00013 0.00013 0.00017 -0.00018 -0.00014 0.00016 0.00006 0.00007 0.00008 -0.00014 -0.00009 0.00004 0.00004 -0.00009 0.00007 0.00001 0.00003 -0.00007 -0.00001 0.00012 0.00004 -0.00003 -0.00013 0.00000 0.00001 0.00005 -0.00004 -0.00010 0.00011 0.00008 -0.00009 0.00016 0.00018 0.00015 0.00010 0.00012 0.00010 0.00010 0.00012 0.00009 0.00019 -0.00004 0.00034 0.00017 -0.00006 0.00033 0.00021 -0.00002 0.00037 -0.00001 0.00003 0.00003 -0.00020 -0.00018 -0.00009 -0.00010 -0.00008 0.00001 -0.00023 -0.00021 -0.00011 0.00005 0.00008 -0.00004 -0.00021 -0.00018 -0.00006 -0.00029 -0.00026 -0.00014 -0.00035 -0.00032 -0.00020 -0.00041 -0.00026 -0.00047 -0.00033 -0.00018 -0.00039 -0.00023 -0.00008 -0.00029 -0.00003 -0.00004 -0.00003 -0.00003 0.00007 0.00005 0.00000 0.00003 -0.00003 -0.00002 0.00006 -0.00000 0.00003 -0.00007 -0.00006 0.00002 0.00000 0.00002 -0.00001 -0.00003 -0.00003 0.00010 -0.00006 -0.00002 -0.00004 0.00004 0.00000 0.00007 -0.00002 0.00001 -0.00004 0.00005 -0.00001 -0.00002 -0.00000 -0.00002 0.00005 0.00004 -0.00011 0.00002 0.00003 -0.00004 0.00001 0.00002 -0.00006 0.00008 0.00001 0.00004 -0.00002 0.00002 0.00001 -0.00003 -0.00003 0.00002 0.00003 0.00000 0.00004 -0.00004 -0.00005 0.00001 -0.00000 -0.00004 -0.00002 0.00006 0.00004 -0.00003 0.00036 0.00039 0.00039 0.00034 0.00037 0.00037 0.00032 0.00036 0.00035 0.00027 0.00014 0.00024 0.00022 0.00010 0.00019 0.00021 0.00008 0.00018 0.00020 0.00022 0.00024 0.00012 0.00009 0.00013 0.00022 0.00019 0.00022 0.00020 0.00017 0.00021 -0.00078 -0.00084 -0.00082 -0.00052 -0.00044 -0.00048 -0.00050 -0.00042 -0.00046 -0.00055 -0.00046 -0.00051 -0.00030 -0.00026 -0.00034 -0.00029 -0.00025 -0.00033 -0.00030 -0.00025 -0.00033 2.78741 2.78216 2.78532 3.62385 2.93709 2.57232 2.57233 2.63572 2.53596 2.57709 2.96084 2.55788 2.56462 2.56753 2.96549 2.54456 2.56685 2.52765 2.56815 2.95721 2.54201 2.51091 2.53629 2.02220 2.01571 1.78492 2.01860 1.76952 1.79586 2.04754 1.91345 1.91627 1.86188 1.84283 1.87359 1.89251 1.94671 1.91775 1.92935 1.92131 1.85632 1.89063 1.90122 1.86969 1.98544 1.95428 1.85876 2.01122 1.89714 1.87414 1.91298 1.87803 1.88641 1.93877 1.88640 1.99321 1.89761 1.87909 1.86563 2.14085 1.93340 1.95203 1.89861 1.90011 1.88408 1.89400 -0.87616 -3.00224 1.22667 -2.96960 1.18750 -0.86677 1.22010 -0.90598 -2.96025 -0.93587 1.19259 -3.03651 1.21668 -2.93805 -0.88396 -3.07683 -0.94837 1.10572 -2.86471 1.27943 -0.76629 1.23067 -0.92384 -2.96061 -0.93724 -3.09174 1.15467 -2.94133 1.18736 -0.84942 -2.88349 -0.76678 1.34174 -0.74617 1.33422 -2.87536 1.39993 -2.80288 -0.72926 -2.83593 -0.75555 1.31807 -0.90443 1.21874 -2.97267 -3.06604 -0.94287 1.14891 1.18091 -2.97910 -0.88732 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000069 0.000012 0.001443 0.000464 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.399123e-08 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 1 1 1 1 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 9 21 21 21 2 3 4 5 6 11 12 10 13 20 8 10 14 15 9 16 17 18 19 21 22 23 24 1.475 1.4723 1.4739 1.9177 1.5542 1.3612 1.3612 1.3947 1.342 1.3637 1.5668 1.3536 1.3571 1.3587 1.5693 1.3465 1.3583 1.3376 1.359 1.5649 1.3452 1.3287 1.3422 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0 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 2 2 2 3 3 4 1 1 1 6 6 11 5 5 5 10 10 13 8 8 8 10 10 14 7 7 7 9 9 16 8 8 8 18 18 19 6 9 9 9 22 22 23 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 8 8 8 8 8 9 9 9 9 9 9 10 21 21 21 21 21 21 3 4 5 4 5 5 6 11 12 11 12 12 10 13 20 13 20 20 10 14 15 14 15 15 9 16 17 16 17 17 18 19 21 19 21 21 7 22 23 24 23 24 24 115.8647 115.4936 102.2657 115.6573 101.3821 102.8964 117.3148 109.6346 109.7913 106.6784 105.5873 107.349 108.434 111.5353 109.8769 110.5498 110.0821 106.3573 108.3273 108.9314 107.1246 113.7607 111.9674 106.4988 115.2323 108.6989 107.3791 109.605 107.6049 108.0848 111.0823 108.0811 114.2022 108.7224 107.6663 106.8956 122.6606 110.776 111.8452 108.7837 108.865 107.9474 108.5197 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 2 2 2 3 3 3 4 4 4 1 1 1 11 11 11 12 12 12 5 13 20 10 10 10 14 14 14 15 15 15 8 14 15 7 7 7 16 16 16 17 17 17 8 8 8 18 18 18 19 19 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 8 8 8 8 8 8 8 8 8 10 10 10 9 9 9 9 9 9 9 9 9 21 21 21 21 21 21 21 21 6 11 12 6 11 12 6 11 12 10 13 20 10 13 20 10 13 20 7 7 7 9 16 17 9 16 17 9 16 17 6 6 6 18 19 21 18 19 21 18 19 21 22 23 24 22 23 24 22 23 -50.2206 -172.038 70.2611 -170.1652 68.0175 -49.6835 69.888 -51.9293 -169.6303 -53.6369 68.3219 -173.9929 69.698 -168.3432 -50.658 -176.3011 -54.3423 63.3429 -164.1475 73.2931 -43.9191 70.505 -52.9372 -169.6378 -53.7124 -177.1546 66.1448 -168.5371 68.0208 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3.28396 3.31160 3.31718 3.32765 3.42873 3.51898 3.54008 3.58699 3.74081 3.74535 3.75990 3.79851 3.80080 3.80876 3.81349 3.81998 3.82036 3.82395 3.82832 3.83190 3.83233 3.84071 3.84720 3.85253 3.85558 3.86117 3.86336 3.86704 3.87019 3.87431 3.88185 3.88810 3.89373 3.89865 3.90856 3.91135 3.91689 3.92540 3.92702 3.93554 3.94446 3.94979 3.95851 3.96344 4.00205 4.02222 4.06578 4.08039 4.08736 4.10560 4.12668 4.14261 4.16931 4.17228 4.18333 4.22042 4.23163 4.24232 4.25448 4.26101 4.26295 4.27940 4.32646 4.34591 4.60357 4.69533 4.77668 4.83511 4.88503 4.90551 4.97653 4.99758 4.99971 5.03513 5.04053 5.04430 5.05219 5.16925 5.19180 5.19778 5.21206 5.22591 5.24789 5.27530 5.29158 5.45212 5.46598 5.49292 5.79197 6.36456 6.37960 6.39443 6.40097 6.41168 6.41537 6.42739 6.43515 6.44413 6.44749 6.45405 6.46416 6.46581 6.47932 6.48294 6.48454 6.49165 6.50090 6.51069 6.52012 6.53343 6.53612 6.55544 6.57885 6.58041 6.59029 6.61102 6.61540 6.63310 6.67656 6.69015 6.71923 6.76303 6.78766 6.83904 6.84934 6.87073 6.88637 6.95086 8.34788 17.51814 17.59455 17.63257 23.53000 23.59356 23.62253 23.64818 23.68858 23.69284 49.99894 50.02473 50.05026 50.09323 66.80466 66.81160 66.83902 66.84212 66.85160 66.86239 66.86742 66.87891 66.89740 66.90571 66.91153 66.91181 66.94641 189.44047 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 S O O O C C C C C O F F F F F F F F F F C F F F 0.337633 -0.304484 -0.229410 -0.247588 -0.255872 0.048613 0.166392 -0.067542 -0.469282 0.172874 -0.049614 -0.078352 -0.044805 -0.098299 -0.082867 -0.024485 -0.058694 0.050702 -0.031444 -0.128687 0.648821 -0.104576 -0.039097 -0.109937 -1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 30.4357 1.2654 -11.6761 32.6231 -347.8254 -151.6271 -190.0077 -10.7028 67.3431 -0.4167 -118.0053 78.1930 39.8123 -10.7028 67.3431 -0.4167 3621.3647 -171.4123 -2098.3097 781.5128 13.7141 -1036.0779 979.8053 -77.7683 -640.7230 -8.5517 -34476.6595 -1222.3083 -22870.7874 223.6512 12113.1423 620.9461 -1113.1120 10595.0790 -1284.3881 -4564.7043 -9015.1694 -3834.5213 -301.2052 3252.7984 268.3822 0 -2226.2744746 6.647E-9 2.172E-5 -87.7340623,58.1345566,29.5995057,-7.9572565,50.0679613,-0.3098045 C01 [X(C6F13O4S1)] 2.4017676 1.3472519 3.7056802 -0.000002493 -0.000002755 -0.000018976 -0.000018788 0.000027700 -0.000007063 0.000010290 -0.000004231 0.000038184 0.000001969 -0.000017043 -0.000015888 -0.000017466 -0.000016658 0.000011799 0.000037344 -0.000048141 -0.000022525 0.000029864 0.000030416 -0.000021212 -0.000016453 -0.000012108 0.000007940 0.000034755 0.000008907 0.000020319 -0.000021144 -0.000008646 0.000022060 -0.000001141 0.000020835 -0.000006116 0.000002711 -0.000003057 -0.000005790 -0.000012164 0.000039163 -0.000002131 -0.000005151 -0.000002012 0.000007412 -0.000009935 -0.000021811 0.000012171 0.000001578 0.000010640 -0.000007073 0.000003096 0.000009125 -0.000000373 -0.000015991 -0.000015901 -0.000012847 -0.000018325 0.000002901 -0.000000128 0.000003890 0.000000578 0.000000973 0.000068497 -0.000006980 0.000068992 0.000002157 -0.000021281 -0.000019429 -0.000058184 0.000016084 -0.000033789 0.000001085 0.000014272 -0.000016511 415.1060415999998 AuxInfo=1/0/N:5;6;7;8;9;21;11;12;13;14;15;16;17;18;19;20;22;23;24;2;3;4;10;1/rA:24nS0O0O0O0C0C0C0C0C0O0F0F0F0F0F0F0F0F0F0F0C0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-6.7711,-.4662,2.0382;-6.4022,-1.7836,2.5897;-7.4823,-.4859,.7492;-7.2576,.5191,3.0205;-5.0692,.2499,1.5206;-3.9294,.2142,2.5765;-3.5582,1.2338,4.7301;-4.4153,1.512,6.0119;-5.0083,.2377,6.7097;-4.3893,.8256,3.7428;-5.2148,1.5507,1.1468;-4.5911,-.4309,.4431;-3.5309,-1.0422,2.8289;-2.5887,.3345,5.0354;-2.9237,2.3928,4.4137;-5.4135,2.356,5.6888;-3.6102,2.1355,6.9108;-5.4948,-.6222,5.808;-4.0067,-.3714,7.3973;-2.8358,.8758,2.101;-6.1473,.5414,7.739;-5.7544,1.4756,8.6235;-7.2576,.9574,7.1393;-6.4255,-.5815,8.4196; Gaussian 16 GINC-C151410 ANFRY Original File: 5_28 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 0 415.1060415999998 AuxInfo=1/0/N:5;6;7;8;9;21;11;12;13;14;15;16;17;18;19;20;22;23;24;2;3;4;10;1/rA:24nS0O0O0O0C0C0C0C0C0O0F0F0F0F0F0F0F0F0F0F0C0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-6.7711,-.4662,2.0382;-6.4022,-1.7836,2.5897;-7.4823,-.4859,.7492;-7.2576,.5191,3.0205;-5.0692,.2499,1.5206;-3.9294,.2142,2.5765;-3.5582,1.2338,4.7301;-4.4153,1.512,6.0119;-5.0083,.2377,6.7097;-4.3893,.8256,3.7428;-5.2148,1.5507,1.1468;-4.5911,-.4309,.4431;-3.5309,-1.0422,2.8289;-2.5887,.3345,5.0354;-2.9237,2.3928,4.4137;-5.4135,2.356,5.6888;-3.6102,2.1355,6.9108;-5.4948,-.6222,5.808;-4.0067,-.3714,7.3973;-2.8358,.8758,2.101;-6.1473,.5414,7.739;-5.7544,1.4756,8.6235;-7.2576,.9574,7.1393;-6.4255,-.5815,8.4196; Original File: 5_28 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 1 1 1 1 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 9 21 21 21 2 3 4 5 6 11 12 10 13 20 8 10 14 15 9 16 17 18 19 21 22 23 24 1.475 1.4723 1.4739 1.9177 1.5542 1.3612 1.3612 1.3947 1.342 1.3637 1.5668 1.3536 1.3571 1.3587 1.5693 1.3465 1.3583 1.3376 1.359 1.5649 1.3452 1.3287 1.3422 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 1 6 6 11 5 5 5 10 10 13 8 8 8 10 10 14 7 7 7 9 9 16 8 8 8 18 18 19 6 9 9 9 22 22 23 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 8 8 8 8 8 9 9 9 9 9 9 10 21 21 21 21 21 21 3 4 5 4 5 5 6 11 12 11 12 12 10 13 20 13 20 20 10 14 15 14 15 15 9 16 17 16 17 17 18 19 21 19 21 21 7 22 23 24 23 24 24 115.8647 115.4936 102.2657 115.6573 101.3821 102.8964 117.3148 109.6346 109.7913 106.6784 105.5873 107.349 108.434 111.5353 109.8769 110.5498 110.0821 106.3573 108.3273 108.9314 107.1246 113.7607 111.9674 106.4988 115.2323 108.6989 107.3791 109.605 107.6049 108.0848 111.0823 108.0811 114.2022 108.7224 107.6663 106.8956 122.6606 110.776 111.8452 108.7837 108.865 107.9474 108.5197 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 2 2 2 3 3 3 4 4 4 1 1 1 11 11 11 12 12 12 5 13 20 10 10 10 14 14 14 15 15 15 8 14 15 7 7 7 16 16 16 17 17 17 8 8 8 18 18 18 19 19 19 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 8 8 8 8 8 8 8 8 8 10 10 10 9 9 9 9 9 9 9 9 9 21 21 21 21 21 21 21 21 21 6 11 12 6 11 12 6 11 12 10 13 20 10 13 20 10 13 20 7 7 7 9 16 17 9 16 17 9 16 17 6 6 6 18 19 21 18 19 21 18 19 21 22 23 24 22 23 24 22 23 24 -50.2206 -172.038 70.2611 -170.1652 68.0175 -49.6835 69.888 -51.9293 -169.6303 -53.6369 68.3219 -173.9929 69.698 -168.3432 -50.658 -176.3011 -54.3423 63.3429 -164.1475 73.2931 -43.9191 70.505 -52.9372 -169.6378 -53.7124 -177.1546 66.1448 -168.5371 68.0208 -48.6799 -165.1669 -43.8848 76.9233 -42.7225 76.4699 -164.7184 80.2388 -160.5688 -41.7572 -162.4554 -43.2629 75.5487 -51.8029 69.8432 -170.3022 -175.6544 -54.0083 65.8463 67.6785 -170.6754 -50.8208 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00089 0.00171 0.00347 0.00421 0.00470 0.00551 0.00890 0.04510 0.04809 0.05844 0.07694 0.07927 0.08519 0.08835 0.09048 0.09521 0.10308 0.10477 0.10773 0.11374 0.12767 0.13281 0.13932 0.14398 0.14648 0.14749 0.15213 0.18535 0.18881 0.19375 0.19770 0.20511 0.20740 0.21179 0.21559 0.21956 0.22381 0.22704 0.23179 0.23901 0.24216 0.24661 0.26492 0.28666 0.28969 0.30272 0.31170 0.32198 0.32517 0.32989 0.33897 0.34549 0.36070 0.36889 0.37772 0.40426 0.41755 0.44191 0.47084 0.47729 0.51091 0.51295 0.52859 0.53266 0.53319 0.56325 Angle between quadratic step and forces= 82.18 degrees. 1 2 3 0.00231948 0.00000291 0.00000000 0.00000246 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 2.78744 2.78219 2.78534 3.62387 2.93703 2.57227 2.57233 2.63569 2.53599 2.57711 2.96079 2.55788 2.56460 2.56760 2.96555 2.54454 2.56684 2.52763 2.56816 2.95724 2.54204 2.51081 2.53635 2.02222 2.01574 1.78487 2.01860 1.76945 1.79588 2.04753 1.91348 1.91622 1.86189 1.84285 1.87359 1.89253 1.94666 1.91771 1.92946 1.92129 1.85629 1.89067 1.90121 1.86968 1.98550 1.95420 1.85875 2.01118 1.89715 1.87412 1.91297 1.87806 1.88644 1.93875 1.88637 1.99321 1.89756 1.87913 1.86568 2.14083 1.93341 1.95207 1.89863 1.90005 1.88404 1.89403 -0.87652 -3.00263 1.22629 -2.96994 1.18713 -0.86714 1.21978 -0.90634 -2.96061 -0.93614 1.19244 -3.03675 1.21646 -2.93814 -0.88415 -3.07703 -0.94845 1.10554 -2.86491 1.27921 -0.76653 1.23054 -0.92393 -2.96074 -0.93746 -3.09193 1.15444 -2.94153 1.18719 -0.84962 -2.88271 -0.76593 1.34256 -0.74565 1.33465 -2.87488 1.40043 -2.80245 -0.72880 -2.83538 -0.75508 1.31857 -0.90413 1.21899 -2.97233 -3.06575 -0.94262 1.14923 1.18121 -2.97885 -0.88699 -0.00003 -0.00004 -0.00002 0.00000 0.00002 0.00002 0.00001 0.00003 -0.00004 0.00000 0.00001 0.00001 -0.00000 -0.00003 0.00000 0.00001 0.00001 0.00003 -0.00001 -0.00001 -0.00003 0.00007 -0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00002 0.00001 0.00002 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 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 -0.00001 -0.00001 -0.00001 -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 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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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-3.09248 1.15396 -2.94195 1.18667 -0.85007 -2.88324 -0.76648 1.34206 -0.74817 1.33226 -2.87730 1.39800 -2.80476 -0.73113 -2.83782 -0.75739 1.31623 -0.90503 1.21811 -2.97339 -3.06654 -0.94339 1.14829 1.18042 -2.97962 -0.88793 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000069 0.000012 0.008861 0.002319 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.043806e-07 6-311+G(d,p) (5D, 7F) 24 24 24 1.00e+00 60 F 0.000000 1.475048 0.000000 1.472273 2.497625 0.000000 1.473941 2.493954 2.493850 0.000000 1.917671 2.656143 2.638073 2.666770 0.000000 2.971256 3.178980 4.056153 3.371550 1.554208 0.000000 4.523172 4.666205 5.848328 4.137514 3.681337 2.411457 0.000000 5.025264 5.149707 6.410408 4.244151 4.710861 3.704287 1.566782 0.000000 5.042399 4.796070 6.493937 4.329962 5.189525 4.271735 2.648356 1.569300 0.000000 3.201160 3.491242 4.499756 2.973711 2.394119 1.394747 1.353573 2.370799 3.087344 0.000000 2.698987 3.822173 3.073596 2.957702 1.361188 2.341523 3.960431 4.930471 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5.524243 6.004215 4.856768 3.145028 2.373485 1.359010 3.864515 6.649973 6.978890 4.641759 2.843838 4.208936 3.512324 2.584254 2.191559 0.000000 4.158350 4.475492 5.027060 4.530512 2.390953 1.363745 2.750006 4.265519 5.134947 2.260827 2.650626 2.745334 2.166000 2.994163 2.767292 4.659242 5.031999 4.801707 5.565716 0.000000 5.822651 5.655532 7.189863 4.847393 6.317933 5.628243 4.029409 2.631573 1.564902 4.375090 6.733895 7.523068 5.784612 4.473915 4.987680 2.834567 3.108758 2.347003 2.352020 6.547171 0.000000 6.940510 6.888272 8.296829 5.879458 7.240453 6.441124 4.476675 2.935241 2.398304 5.109626 7.496566 8.479795 6.697800 4.919213 5.155292 3.082846 2.822587 3.520710 2.823039 7.170940 1.345188 0.000000 5.318344 5.379917 6.554924 4.142065 6.071266 5.696337 4.423331 3.107643 2.400337 4.447613 6.358880 7.340062 6.038693 5.158768 5.317108 2.731457 3.839748 2.715721 3.521389 6.704034 1.328661 2.175013 0.000000 6.391733 5.952487 7.743366 5.572555 7.080045 6.403472 5.012826 3.771074 2.367063 5.291368 7.674960 8.186012 6.312345 5.197367 6.095566 4.136473 4.193427 2.772726 2.634335 7.411765 1.342178 2.173400 2.167866 0.000000 0.3694989 0.1642544 0.1369262 1 -2226.27447455 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111 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 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 5.86D-14 1.33D-09 XBig12= 7.10D+01 1.81D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 5.86D-14 1.33D-09 XBig12= 2.43D+01 7.28D-01. 72 vectors produced by pass 2 Test12= 5.86D-14 1.33D-09 XBig12= 2.98D-01 7.15D-02. 72 vectors produced by pass 3 Test12= 5.86D-14 1.33D-09 XBig12= 5.14D-03 1.13D-02. 72 vectors produced by pass 4 Test12= 5.86D-14 1.33D-09 XBig12= 3.22D-05 5.93D-04. 72 vectors produced by pass 5 Test12= 5.86D-14 1.33D-09 XBig12= 8.56D-08 2.36D-05. 40 vectors produced by pass 6 Test12= 5.86D-14 1.33D-09 XBig12= 2.14D-10 1.36D-06. 6 vectors produced by pass 7 Test12= 5.86D-14 1.33D-09 XBig12= 3.74D-13 4.48D-08. 3 vectors produced by pass 8 Test12= 5.86D-14 1.33D-09 XBig12= 5.17D-16 2.01D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 481 with 75 vectors. Isotropic polarizability for W= 0.000000 117.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT10029.600S 2025-09-25T00:00:01.000 -24.65778 -24.65623 -24.65378 -24.65070 -24.64398 -24.62617 -24.62256 -24.59658 -24.59622 -19.12419 -18.96270 -18.96201 -18.96185 -10.39030 -10.36210 -10.33512 -10.33074 -10.32744 -10.25213 -7.97719 -5.94016 -5.93931 -5.93927 -1.28240 -1.24882 -1.23291 -1.22518 -1.21083 -1.19256 -1.18880 -1.17764 -1.16908 -1.16689 -1.16389 -1.14156 -1.10939 -1.04415 -0.98378 -0.84854 -0.84754 -0.76616 -0.73422 -0.68702 -0.64215 -0.61090 -0.58840 -0.57104 -0.56749 -0.56122 -0.55367 -0.54369 -0.53775 -0.52778 -0.52230 -0.50811 -0.50503 -0.49809 -0.47626 -0.45499 -0.43613 -0.43451 -0.43138 -0.42827 -0.42230 -0.41379 -0.40554 -0.40390 -0.40156 -0.39283 -0.38935 -0.38525 -0.38354 -0.37454 -0.37229 -0.36973 -0.36609 -0.36157 -0.35933 -0.35701 -0.34459 -0.34291 -0.33444 -0.33123 -0.32669 -0.31601 -0.31452 -0.30947 -0.29825 -0.29195 -0.27817 -0.20164 -0.20116 -0.17106 -0.16918 -0.16087 -0.12240 0.08003 0.08580 0.09662 0.10990 0.12781 0.12911 0.13826 0.14130 0.14321 0.14792 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2.95253 2.95975 2.96724 2.97868 2.98934 2.99901 3.00723 3.01544 3.02047 3.03691 3.04881 3.06468 3.08144 3.09769 3.12226 3.14410 3.15707 3.19026 3.22403 3.28396 3.31160 3.31718 3.32765 3.42873 3.51898 3.54008 3.58699 3.74081 3.74535 3.75990 3.79851 3.80080 3.80876 3.81349 3.81998 3.82036 3.82395 3.82832 3.83190 3.83233 3.84071 3.84720 3.85253 3.85558 3.86117 3.86337 3.86704 3.87019 3.87431 3.88185 3.88810 3.89373 3.89865 3.90856 3.91135 3.91689 3.92540 3.92702 3.93554 3.94446 3.94979 3.95851 3.96344 4.00205 4.02222 4.06578 4.08039 4.08736 4.10560 4.12668 4.14261 4.16931 4.17228 4.18333 4.22042 4.23163 4.24232 4.25448 4.26101 4.26295 4.27940 4.32646 4.34591 4.60357 4.69533 4.77668 4.83511 4.88503 4.90551 4.97653 4.99758 4.99971 5.03513 5.04053 5.04430 5.05219 5.16925 5.19180 5.19778 5.21206 5.22591 5.24789 5.27530 5.29158 5.45212 5.46598 5.49292 5.79197 6.36456 6.37960 6.39443 6.40097 6.41168 6.41537 6.42739 6.43515 6.44413 6.44749 6.45405 6.46416 6.46581 6.47932 6.48294 6.48454 6.49165 6.50090 6.51069 6.52012 6.53343 6.53612 6.55544 6.57885 6.58041 6.59029 6.61102 6.61540 6.63310 6.67656 6.69015 6.71923 6.76303 6.78766 6.83904 6.84934 6.87073 6.88637 6.95086 8.34788 17.51814 17.59455 17.63257 23.53000 23.59356 23.62253 23.64818 23.68858 23.69284 49.99894 50.02473 50.05026 50.09323 66.80466 66.81160 66.83902 66.84212 66.85160 66.86239 66.86742 66.87891 66.89740 66.90571 66.91153 66.91181 66.94641 189.44047 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 S O O O C C C C C O F F F F F F F F F F C F F F 0.337633 -0.304484 -0.229410 -0.247588 -0.255873 0.048613 0.166392 -0.067542 -0.469282 0.172874 -0.049614 -0.078351 -0.044805 -0.098299 -0.082866 -0.024485 -0.058694 0.050702 -0.031444 -0.128687 0.648820 -0.104576 -0.039097 -0.109937 -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 23 24 S O O O C C C C C O F F F F F F F F F F C F F F 0.337633 -0.304484 -0.229410 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