Gaussian 16 GINC-C151609 ANFRY Original File: 7_50 ES64L-G16RevC.02 7-Oct-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 29 29 (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 493.12364799999966 -1 1 AuxInfo=1/0/N:5;6;7;13;14;21;22;23;9;10;11;12;15;16;17;18;19;20;24;25;26;27;28;2;3;4;8;29;1/rA:29nS0O0O0O0C0C0C0O0F0F0F0F0C0C0F0F0F0F0F0F0C0C0C0F0F0F0F0F0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.5894,2.1571,3.4369;-1.2073,1.9989,3.0801;-2.8624,2.526,4.802;-3.4111,2.8276,2.4486;-3.2422,.3693,3.3506;-4.7322,.3073,3.6499;-6.1667,.8905,5.4806;-4.9039,.7473,4.9366;-2.5741,-.4014,4.2373;-3.0069,-.1572,2.1282;-5.4268,1.0293,2.7621;-7.1655,.7318,4.5773;-6.397,-.2069,6.5752;-6.3049,2.3108,6.1108;-5.2534,-.9515,3.5236;-7.6959,-.3236,6.8627;-5.7649,.0639,7.7104;-7.4512,2.3593,6.8341;-5.3126,2.5423,6.9719;-5.9814,-1.3958,6.1587;-6.3468,3.4481,5.0493;-5.0593,4.3108,3.307;-4.3649,5.4098,3.598;-7.5546,3.427,4.4262;-6.3464,4.6371,5.7001;-5.7459,4.225,2.1701;-3.7371,5.6353,4.7369;-4.1503,6.3978,2.7356;-5.3171,3.3087,4.2059; g16 Output=./7_50.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: 7_50 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 1 1 1 1 5 5 5 6 6 6 7 7 7 7 13 13 13 14 14 14 21 21 21 22 22 22 23 23 2 3 4 5 6 9 10 8 11 15 8 12 13 14 16 17 20 18 19 21 24 25 29 23 26 29 27 28 1.4362 1.4401 1.4497 1.9052 1.521 1.3515 1.3515 1.3707 1.3387 1.3683 1.3824 1.356 1.567 1.56 1.3355 1.3273 1.3265 1.3562 1.3341 1.5562 1.3592 1.3555 1.3383 1.3322 1.3309 1.3707 1.3199 1.3288 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 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 14 14 24 24 25 23 23 26 22 22 27 21 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 21 21 21 21 21 22 22 22 23 23 23 29 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 24 25 29 25 29 29 26 29 29 27 28 28 22 116.4967 115.279 102.4208 114.8531 102.6166 102.0584 111.4041 109.635 110.2972 109.3814 109.427 106.5731 107.1223 110.8412 113.1102 112.6092 109.5246 103.7299 113.4863 109.6639 109.5274 105.9695 108.0864 110.0259 121.1407 110.7599 112.6182 111.2426 107.2728 107.0986 107.5913 108.8357 110.6609 113.0918 106.1504 108.3577 109.4794 108.9823 108.273 109.4538 103.5308 113.1539 113.1829 120.5799 123.9092 114.5857 125.2661 123.7647 110.8622 118.8088 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 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 7 7 18 18 18 19 19 19 14 24 25 26 26 29 29 23 26 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 14 14 14 14 14 14 21 21 21 22 22 22 22 22 22 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 21 21 21 21 21 21 29 29 29 23 23 23 23 29 29 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 24 25 29 24 25 29 24 25 29 22 22 22 27 28 27 28 21 21 -177.9105 60.8718 -56.1836 60.9288 -60.2889 -177.3443 -58.2952 -179.5128 63.4317 -62.6873 60.523 176.5362 58.6781 -178.1116 -62.0984 175.0823 -61.7074 54.3058 175.8176 53.7063 -61.1576 -8.3085 109.9747 -129.1897 -163.6307 76.2418 -44.6375 -40.7796 -160.907 78.2137 75.8356 -44.2918 -165.1711 -169.7093 -53.4308 69.8135 66.1894 -177.5321 -54.2878 -49.0934 67.1851 -169.5707 73.4253 -174.6033 -50.8028 -47.3238 64.6476 -171.5519 -162.68 -50.7085 73.0919 -171.0103 67.2379 -50.1464 174.5638 -9.5442 6.1782 -177.9298 82.7863 -86.2257 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 29 1.00e+00 60 F Berny optimization. local minimum Step number 18 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00245 0.00316 0.00344 0.00440 0.00545 0.00659 0.01003 0.02484 0.02825 0.03023 0.03236 0.04460 0.04737 0.05505 0.06333 0.07072 0.07236 0.07720 0.08077 0.08578 0.08828 0.08970 0.09253 0.09401 0.10900 0.11031 0.12677 0.14327 0.14600 0.17582 0.18938 0.19780 0.20019 0.20109 0.21153 0.21508 0.21850 0.23686 0.24037 0.24390 0.24659 0.24875 0.24955 0.24998 0.25057 0.25198 0.25430 0.25572 0.26105 0.26274 0.27476 0.27556 0.28181 0.29075 0.31070 0.33695 0.34795 0.43783 0.48139 0.49924 0.51163 0.52516 0.52636 0.54080 0.54441 0.54558 0.55058 0.55819 0.57716 0.57816 0.58047 0.58781 0.59477 0.59883 0.60269 0.61492 0.65169 0.71138 0.77640 0.96714 1.01438 -5.51250945e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 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 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 2.77977 2.78256 2.79573 3.61984 2.94206 2.57095 2.57143 2.62272 2.54220 2.57835 2.61320 2.58229 2.97974 2.97668 2.54024 2.52780 2.52360 2.57536 2.53648 2.95699 2.56230 2.56776 2.57287 2.49755 2.52635 2.56995 2.48118 2.50120 2.02405 2.01519 1.77029 2.00922 1.79945 1.79219 2.06339 1.90613 1.90824 1.86339 1.83929 1.87452 1.89490 1.93963 1.90495 1.94484 1.93020 1.84905 1.98597 1.90275 1.88792 1.85086 1.88573 1.95177 2.16264 1.93730 1.94166 1.92124 1.89136 1.87846 1.89201 1.89047 1.91058 2.03080 1.88884 1.85351 1.88477 1.92215 1.87716 1.89808 1.84993 1.96228 1.95225 2.11845 2.14601 2.01269 2.17332 2.14596 1.96390 2.07988 -2.97673 1.17266 -0.87379 1.20541 -0.92838 -2.97483 -0.88799 -3.02178 1.21495 -0.98824 1.15668 -3.09351 1.16703 -2.97124 -0.93825 -3.12637 -0.98145 1.05154 -3.05235 1.08907 -0.96276 -0.21196 1.84980 -2.30745 -2.97669 1.19889 -0.89875 -0.83178 -2.93939 1.24615 1.21973 -0.88788 -2.98553 -2.93583 -0.87983 1.26224 1.19012 -3.03707 -0.89500 -0.84035 1.21565 -2.92547 1.16777 -3.10705 -0.98972 -0.93720 1.07116 -3.09470 -2.95993 -0.95156 1.16576 -3.04585 1.10398 -0.97516 -3.13436 0.01051 -0.11621 3.02866 1.84095 -1.41720 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00002 0.00002 0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 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0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00003 0.00002 0.00002 0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00007 -0.00007 -0.00008 -0.00007 -0.00007 -0.00007 -0.00007 -0.00007 -0.00008 -0.00003 -0.00002 -0.00003 -0.00003 -0.00002 -0.00003 -0.00002 -0.00001 -0.00002 -0.00006 -0.00006 -0.00007 -0.00000 0.00000 -0.00001 -0.00004 -0.00005 -0.00004 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00002 -0.00007 -0.00007 -0.00007 -0.00009 -0.00009 -0.00009 -0.00009 -0.00009 -0.00009 -0.00003 -0.00004 -0.00005 -0.00003 -0.00003 -0.00005 -0.00004 -0.00004 -0.00006 -0.00038 -0.00039 -0.00040 0.00003 -0.00002 0.00009 0.00004 -0.00020 -0.00014 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00002 0.00001 -0.00003 0.00001 -0.00001 -0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00001 0.00002 -0.00001 0.00000 -0.00001 -0.00004 0.00004 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00002 -0.00002 0.00003 -0.00003 0.00003 0.00003 -0.00002 0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00003 0.00002 -0.00001 -0.00003 0.00001 -0.00002 -0.00002 0.00001 -0.00000 0.00000 0.00002 -0.00004 0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00002 0.00005 0.00003 0.00002 0.00004 0.00003 0.00002 0.00005 0.00004 0.00003 -0.00004 -0.00004 -0.00001 -0.00002 -0.00002 0.00001 -0.00003 -0.00003 0.00000 -0.00007 -0.00009 -0.00008 0.00002 -0.00001 0.00001 -0.00004 -0.00005 -0.00005 -0.00007 -0.00008 -0.00008 -0.00006 -0.00007 -0.00006 0.00007 0.00007 0.00007 0.00008 0.00007 0.00008 0.00007 0.00006 0.00007 0.00006 0.00008 0.00007 0.00007 0.00008 0.00008 0.00008 0.00009 0.00009 -0.00007 -0.00007 -0.00006 0.00007 -0.00000 0.00002 -0.00005 0.00005 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00002 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00002 0.00002 -0.00002 0.00001 0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00002 -0.00000 -0.00002 0.00001 0.00004 -0.00001 -0.00002 -0.00001 0.00003 -0.00002 0.00003 0.00001 -0.00001 0.00002 -0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00000 -0.00003 0.00001 0.00000 -0.00003 0.00000 -0.00000 0.00001 0.00002 -0.00003 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00002 0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00000 -0.00000 -0.00002 0.00003 -0.00001 -0.00003 -0.00003 -0.00004 -0.00005 -0.00002 -0.00004 -0.00005 -0.00002 -0.00004 -0.00005 -0.00007 -0.00006 -0.00004 -0.00004 -0.00004 -0.00001 -0.00005 -0.00004 -0.00002 -0.00013 -0.00015 -0.00015 0.00002 -0.00001 0.00000 -0.00008 -0.00010 -0.00009 -0.00010 -0.00011 -0.00010 -0.00008 -0.00010 -0.00009 -0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 -0.00003 -0.00002 0.00003 0.00004 0.00002 0.00004 0.00005 0.00003 0.00004 0.00005 0.00003 -0.00046 -0.00047 -0.00046 0.00010 -0.00002 0.00011 -0.00001 -0.00015 -0.00014 2.77976 2.78255 2.79572 3.61984 2.94208 2.57094 2.57144 2.62273 2.54218 2.57836 2.61321 2.58230 2.97972 2.97670 2.54023 2.52780 2.52363 2.57536 2.53647 2.95699 2.56230 2.56774 2.57289 2.49755 2.52633 2.56995 2.48121 2.50119 2.02403 2.01518 1.77032 2.00920 1.79948 1.79221 2.06338 1.90616 1.90824 1.86339 1.83927 1.87452 1.89490 1.93965 1.90496 1.94484 1.93017 1.84907 1.98597 1.90272 1.88792 1.85086 1.88574 1.95179 2.16261 1.93730 1.94166 1.92123 1.89137 1.87846 1.89201 1.89045 1.91057 2.03081 1.88884 1.85351 1.88477 1.92216 1.87716 1.89809 1.84994 1.96228 1.95223 2.11845 2.14601 2.01268 2.17329 2.14600 1.96389 2.07985 -2.97676 1.17262 -0.87384 1.20538 -0.92842 -2.97488 -0.88802 -3.02182 1.21490 -0.98831 1.15661 -3.09355 1.16698 -2.97128 -0.93826 -3.12642 -0.98150 1.05153 -3.05248 1.08892 -0.96291 -0.21194 1.84979 -2.30744 -2.97677 1.19880 -0.89884 -0.83188 -2.93950 1.24605 1.21964 -0.88798 -2.98561 -2.93583 -0.87984 1.26224 1.19011 -3.03708 -0.89500 -0.84037 1.21562 -2.92548 1.16781 -3.10701 -0.98970 -0.93716 1.07121 -3.09466 -2.95988 -0.95151 1.16580 -3.04631 1.10351 -0.97562 -3.13426 0.01049 -0.11610 3.02865 1.84080 -1.41734 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000004 0.001256 0.000254 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.016499e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 1 1 5 5 5 6 6 6 7 7 7 7 13 13 13 14 14 14 21 21 21 22 22 22 23 23 2 3 4 5 6 9 10 8 11 15 8 12 13 14 16 17 20 18 19 21 24 25 29 23 26 29 27 28 1.471 1.4725 1.4794 1.9155 1.5569 1.3605 1.3607 1.3879 1.3453 1.3644 1.3828 1.3665 1.5768 1.5752 1.3442 1.3377 1.3354 1.3628 1.3422 1.5648 1.3559 1.3588 1.3615 1.3216 1.3369 1.36 1.313 1.3236 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 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 14 14 24 24 25 23 23 26 22 22 27 21 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 21 21 21 21 21 22 22 22 23 23 23 29 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 24 25 29 25 29 29 26 29 29 27 28 28 22 115.9695 115.462 101.4303 115.1196 103.1008 102.6851 118.2237 109.2134 109.334 106.7646 105.3834 107.4022 108.57 111.1326 109.1458 111.4312 110.5921 105.943 113.7878 109.0195 108.1698 106.0466 108.0445 111.828 123.91 110.999 111.2489 110.0791 108.3669 107.6278 108.4044 108.3158 109.4679 116.3561 108.2225 106.1984 107.9894 110.1312 107.5532 108.7521 105.9934 112.4303 111.8557 121.3781 122.9575 115.3184 124.5218 122.9547 112.5233 119.1683 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 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 7 7 18 18 18 19 19 19 14 24 25 26 26 29 29 23 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 14 14 14 14 14 14 21 21 21 22 22 22 22 22 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 21 21 21 21 21 21 29 29 29 23 23 23 23 29 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 24 25 29 24 25 29 24 25 29 22 22 22 27 28 27 28 21 -170.5543 67.1886 -50.0646 69.0649 -53.1922 -170.4454 -50.8783 -173.1353 69.6114 -56.6221 66.2726 -177.2453 66.8656 -170.2397 -53.7576 -179.1277 -56.2331 60.2491 -174.8865 62.3992 -55.1624 -12.1442 105.9857 -132.207 -170.5516 68.6916 -51.4949 -47.6576 -168.4145 71.3991 69.8852 -50.8717 -171.0581 -168.2104 -50.4107 72.3209 68.1891 -174.0111 -51.2795 -48.1483 69.6515 -167.6169 66.9086 -178.0207 -56.7067 -53.6977 61.3731 -177.313 -169.5913 -54.5205 66.7934 -174.5145 63.2533 -55.8727 -179.5855 0.6021 -6.6583 173.5292 105.4786 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 493.12364799999966 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0.039258826 0.009613524 8 -2577.44112728 PT32987.800S Tue Oct 7 12:46:50 2025 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 S O O O C C C O F F F F C C F F F F F F C C C F F F F F O 0.277936 -0.028646 -0.232671 -0.252754 -0.525631 0.215579 -1.029500 0.317123 -0.038366 -0.056126 -0.040060 -0.020619 0.879693 0.220459 -0.105089 -0.081423 -0.074161 -0.070354 -0.002124 -0.089732 0.020256 -0.466311 0.575286 -0.045854 -0.079474 -0.067312 -0.101725 -0.101495 0.003096 -1.00000 -24.65518 -24.65242 -24.65165 -24.65137 -24.65102 -24.64806 -24.63671 -24.62356 -24.62329 -24.59914 -24.59913 -19.13598 -19.12347 -18.96867 -18.96763 -18.96670 -10.38355 -10.36209 -10.33655 -10.32532 -10.31608 -10.27448 -10.25618 -10.25000 -7.98277 -5.94569 -5.94496 -5.94487 -1.27511 -1.24770 -1.22678 -1.22447 -1.21778 -1.20039 -1.18351 -1.18325 -1.18273 -1.17256 -1.16955 -1.16798 -1.16593 -1.14045 -1.11236 -1.05575 -1.04110 -0.98911 -0.85408 -0.85282 -0.77631 -0.74852 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5.01406 5.02075 5.03035 5.04135 5.04352 5.05283 5.17392 5.20369 5.21267 5.23191 5.24781 5.27896 5.28586 5.29813 5.33392 5.45868 5.47617 5.48417 5.54126 5.78121 5.79509 6.36691 6.38559 6.39835 6.40426 6.41696 6.42906 6.43423 6.43610 6.44857 6.45335 6.46100 6.46985 6.47334 6.47756 6.48465 6.48897 6.49725 6.50550 6.50919 6.51010 6.51787 6.52603 6.54055 6.54475 6.55207 6.56406 6.57356 6.58216 6.59798 6.61168 6.61511 6.62723 6.64304 6.64555 6.68987 6.71355 6.73262 6.82420 6.83917 6.84696 6.85889 6.88023 6.90381 6.91234 6.98199 8.36885 17.53391 17.59664 17.66566 23.55478 23.60833 23.62622 23.64694 23.65620 23.70574 23.74202 24.22486 49.98833 50.02130 50.02683 50.06484 50.09974 66.82072 66.82123 66.82808 66.83955 66.84885 66.86623 66.87145 66.87467 66.88868 66.89237 66.89982 66.90439 66.91762 66.92852 66.95802 189.46788 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 S O O O C C C O F F F F C C F F F F F F C C C F F F F F O 0.290830 -0.177647 -0.227950 -0.241275 -0.284640 -0.030939 -0.992859 0.403532 -0.037656 -0.058568 -0.035710 -0.019386 0.813439 -0.088997 -0.077332 -0.077310 -0.054460 -0.049055 0.012438 -0.075384 0.194568 -0.233609 0.391556 -0.053467 -0.082307 -0.071588 -0.085089 -0.098886 0.047750 -1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 13.8668 -8.8377 -18.0469 24.4148 -233.2295 -196.2802 -249.8471 26.5023 57.3252 -31.9838 -6.7773 30.1721 -23.3948 26.5023 57.3252 -31.9838 2857.1410 -1100.8325 -2688.8286 922.8206 -457.2836 -1048.7201 1115.7493 -482.0305 -849.9918 98.7916 -30245.8037 -8743.7970 -25132.2813 5699.7337 13739.5886 5326.3952 -4417.4553 13539.8609 -4924.4877 -6459.3484 -10013.8686 -5605.2174 -1861.1204 4286.2466 2155.4691 0 -2577.4411273 3.995E-9 8.34E-6 -5.0387361,22.4321949,-17.3934589,19.7037748,42.6198813,-23.7791369 C01 [X(C8F15O5S1)] -3.9027606 0.2750503 1.423975 -0.000003027 -0.000005546 0.000004376 -0.000004228 0.000000711 0.000001609 0.000001376 -0.000000347 -0.000012265 0.000001690 -0.000000637 0.000001932 0.000010204 -0.000001980 0.000018293 -0.000008713 0.000013709 -0.000023656 -0.000006553 -0.000001710 -0.000000883 0.000002354 -0.000004511 0.000012850 -0.000004840 0.000001960 -0.000005815 -0.000001068 -0.000006405 -0.000009860 0.000001812 -0.000009358 0.000012923 -0.000000490 0.000000364 0.000000338 -0.000012236 0.000011467 0.000003210 0.000011455 0.000002152 -0.000002840 -0.000005003 -0.000003199 0.000003754 0.000008781 0.000002580 -0.000003045 0.000003210 0.000000433 0.000003030 -0.000004492 0.000000949 0.000003973 -0.000003356 0.000001253 -0.000001851 0.000002094 -0.000007514 -0.000003247 -0.000022816 0.000016060 0.000025344 -0.000003219 -0.000007823 0.000005493 -0.000003255 0.000008509 -0.000016331 0.000004171 0.000002781 -0.000000080 0.000005514 -0.000014470 -0.000010857 0.000000947 0.000000206 -0.000001292 0.000006467 -0.000001594 0.000004871 0.000001759 -0.000006061 0.000004684 0.000021459 0.000008019 -0.000014658 493.12364799999966 AuxInfo=1/0/N:5;6;7;13;14;21;22;23;9;10;11;12;15;16;17;18;19;20;24;25;26;27;28;2;3;4;8;29;1/rA:29nS0O0O0O0C0C0C0O0F0F0F0F0C0C0F0F0F0F0F0F0C0C0C0F0F0F0F0F0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.19,1.9127,3.5697;-.8804,1.5111,3.0334;-2.246,2.1532,5.0213;-2.9466,2.8788,2.7434;-3.1983,.2978,3.358;-4.7345,.3513,3.6049;-6.2099,.9124,5.4726;-4.9597,.8323,4.8871;-2.6996,-.654,4.1925;-3.053,-.1604,2.085;-5.3482,1.1113,2.6799;-7.2418,.7245,4.5966;-6.3443,-.2261,6.5552;-6.3639,2.3457,6.1077;-5.2542,-.9024,3.4645;-7.6081,-.3173,7.004;-5.5412,.0016,7.6004;-7.4696,2.3445,6.9044;-5.2948,2.6127,6.8739;-6.0182,-1.4063,6.0222;-6.5491,3.5332,5.1057;-5.3851,4.5637,3.3475;-4.5039,5.5403,3.4757;-7.7405,3.4239,4.4676;-6.6187,4.6776,5.835;-6.1347,4.4425,2.2472;-3.7317,5.713,4.5235;-4.3098,6.4616,2.5455;-5.4965,3.5456,4.2422; Gaussian 16 GINC-C151609 ANFRY Original File: 7_50 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 0 0 0 0 493.12364799999966 AuxInfo=1/0/N:5;6;7;13;14;21;22;23;9;10;11;12;15;16;17;18;19;20;24;25;26;27;28;2;3;4;8;29;1/rA:29nS0O0O0O0C0C0C0O0F0F0F0F0C0C0F0F0F0F0F0F0C0C0C0F0F0F0F0F0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.19,1.9127,3.5697;-.8804,1.5111,3.0334;-2.246,2.1532,5.0213;-2.9466,2.8788,2.7434;-3.1983,.2978,3.358;-4.7345,.3513,3.6049;-6.2099,.9124,5.4726;-4.9597,.8323,4.8871;-2.6996,-.654,4.1925;-3.053,-.1604,2.085;-5.3482,1.1113,2.6799;-7.2418,.7245,4.5966;-6.3443,-.2261,6.5552;-6.3639,2.3457,6.1077;-5.2542,-.9024,3.4645;-7.6081,-.3173,7.004;-5.5412,.0016,7.6004;-7.4696,2.3445,6.9044;-5.2948,2.6127,6.8739;-6.0182,-1.4063,6.0222;-6.5491,3.5332,5.1057;-5.3851,4.5637,3.3475;-4.5039,5.5403,3.4757;-7.7405,3.4239,4.4676;-6.6187,4.6776,5.835;-6.1347,4.4425,2.2472;-3.7317,5.713,4.5235;-4.3098,6.4616,2.5455;-5.4965,3.5456,4.2423; Original File: 7_50 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 R25 R26 R27 R28 1 1 1 1 5 5 5 6 6 6 7 7 7 7 13 13 13 14 14 14 21 21 21 22 22 22 23 23 2 3 4 5 6 9 10 8 11 15 8 12 13 14 16 17 20 18 19 21 24 25 29 23 26 29 27 28 1.471 1.4725 1.4794 1.9155 1.5569 1.3605 1.3607 1.3879 1.3453 1.3644 1.3828 1.3665 1.5768 1.5752 1.3442 1.3377 1.3354 1.3628 1.3422 1.5648 1.3559 1.3588 1.3615 1.3216 1.3369 1.36 1.313 1.3236 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 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 14 14 24 24 25 23 23 26 22 22 27 21 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 21 21 21 21 21 22 22 22 23 23 23 29 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 24 25 29 25 29 29 26 29 29 27 28 28 22 115.9695 115.462 101.4303 115.1196 103.1008 102.6851 118.2237 109.2134 109.334 106.7646 105.3834 107.4022 108.57 111.1326 109.1458 111.4312 110.5921 105.943 113.7878 109.0195 108.1698 106.0466 108.0445 111.828 123.91 110.999 111.2489 110.0791 108.3669 107.6278 108.4044 108.3158 109.4679 116.3561 108.2225 106.1984 107.9894 110.1312 107.5532 108.7521 105.9934 112.4303 111.8557 121.3781 122.9575 115.3184 124.5218 122.9547 112.5233 119.1683 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 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 7 7 18 18 18 19 19 19 14 24 25 26 26 29 29 23 26 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 14 14 14 14 14 14 21 21 21 22 22 22 22 22 22 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 21 21 21 21 21 21 29 29 29 23 23 23 23 29 29 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 24 25 29 24 25 29 24 25 29 22 22 22 27 28 27 28 21 21 -170.5543 67.1886 -50.0646 69.0649 -53.1922 -170.4454 -50.8783 -173.1353 69.6114 -56.6221 66.2726 -177.2453 66.8656 -170.2397 -53.7576 -179.1277 -56.2331 60.2491 -174.8865 62.3992 -55.1624 -12.1442 105.9857 -132.207 -170.5516 68.6916 -51.4949 -47.6576 -168.4145 71.3991 69.8852 -50.8717 -171.0581 -168.2104 -50.4107 72.3209 68.1891 -174.0111 -51.2795 -48.1483 69.6515 -167.6169 66.9086 -178.0207 -56.7067 -53.6977 61.3731 -177.313 -169.5913 -54.5205 66.7934 -174.5145 63.2533 -55.8727 -179.5855 0.6021 -6.6583 173.5292 105.4786 -81.1996 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00137 0.00318 0.00340 0.00409 0.00526 0.00659 0.00885 0.01180 0.02667 0.03305 0.04287 0.04625 0.05134 0.06105 0.06162 0.07715 0.07992 0.08363 0.09151 0.09374 0.09956 0.10340 0.10473 0.10880 0.11190 0.12074 0.12852 0.13465 0.14530 0.14792 0.15055 0.15125 0.16065 0.16200 0.18672 0.19528 0.19665 0.19808 0.20209 0.20625 0.20750 0.21252 0.21507 0.21947 0.22577 0.23048 0.23489 0.24217 0.24960 0.25320 0.25688 0.27966 0.28473 0.29329 0.30581 0.31245 0.31635 0.32250 0.32378 0.33910 0.34501 0.34717 0.35713 0.37289 0.39361 0.41147 0.41910 0.42516 0.44386 0.45219 0.46579 0.49188 0.50278 0.50702 0.51218 0.52037 0.53670 0.53719 0.56434 0.67039 0.80577 Angle between quadratic step and forces= 75.00 degrees. 1 2 0.00030865 0.00000012 0.00000005 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 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 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 2.77977 2.78256 2.79573 3.61984 2.94206 2.57095 2.57143 2.62272 2.54220 2.57835 2.61320 2.58229 2.97974 2.97668 2.54024 2.52780 2.52360 2.57536 2.53648 2.95699 2.56230 2.56776 2.57287 2.49755 2.52635 2.56995 2.48118 2.50120 2.02405 2.01519 1.77029 2.00922 1.79945 1.79219 2.06339 1.90613 1.90824 1.86339 1.83929 1.87452 1.89490 1.93963 1.90495 1.94484 1.93020 1.84905 1.98597 1.90275 1.88792 1.85086 1.88573 1.95177 2.16264 1.93730 1.94166 1.92124 1.89136 1.87846 1.89201 1.89047 1.91058 2.03080 1.88884 1.85351 1.88477 1.92215 1.87716 1.89808 1.84993 1.96228 1.95225 2.11845 2.14601 2.01269 2.17332 2.14596 1.96390 2.07988 -2.97673 1.17266 -0.87379 1.20541 -0.92838 -2.97483 -0.88799 -3.02178 1.21495 -0.98824 1.15668 -3.09351 1.16703 -2.97124 -0.93825 -3.12637 -0.98145 1.05154 -3.05235 1.08907 -0.96276 -0.21196 1.84980 -2.30745 -2.97669 1.19889 -0.89875 -0.83178 -2.93939 1.24615 1.21973 -0.88788 -2.98553 -2.93583 -0.87983 1.26224 1.19012 -3.03707 -0.89500 -0.84035 1.21565 -2.92547 1.16777 -3.10705 -0.98972 -0.93720 1.07116 -3.09470 -2.95993 -0.95156 1.16576 -3.04585 1.10398 -0.97516 -3.13436 0.01051 -0.11621 3.02866 1.84095 -1.41720 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00002 0.00002 0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -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 -0.00001 -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 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 0.00003 -0.00004 0.00004 0.00004 -0.00007 0.00002 0.00001 -0.00001 -0.00002 0.00001 -0.00004 0.00001 0.00004 0.00003 -0.00002 0.00000 -0.00002 -0.00007 0.00008 0.00000 -0.00001 -0.00002 0.00005 -0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00004 -0.00001 0.00001 -0.00002 -0.00001 -0.00003 0.00005 -0.00000 0.00002 -0.00005 0.00001 0.00002 -0.00006 0.00003 0.00000 0.00000 0.00001 -0.00004 0.00002 0.00001 -0.00002 0.00001 -0.00000 -0.00001 -0.00003 0.00001 0.00004 -0.00001 -0.00003 0.00000 0.00001 0.00001 -0.00000 0.00002 -0.00001 -0.00003 -0.00002 0.00001 0.00001 -0.00003 0.00004 -0.00001 -0.00006 -0.00008 -0.00012 -0.00013 -0.00008 -0.00012 -0.00013 -0.00008 -0.00011 -0.00012 -0.00021 -0.00018 -0.00014 -0.00016 -0.00013 -0.00009 -0.00017 -0.00014 -0.00010 -0.00021 -0.00027 -0.00026 0.00020 0.00018 0.00017 -0.00006 -0.00009 -0.00007 -0.00007 -0.00011 -0.00008 -0.00006 -0.00010 -0.00007 -0.00002 -0.00003 0.00001 -0.00006 -0.00008 -0.00003 -0.00007 -0.00008 -0.00004 -0.00007 -0.00003 -0.00007 -0.00004 -0.00000 -0.00004 -0.00002 0.00002 -0.00002 -0.00058 -0.00059 -0.00058 0.00006 -0.00002 0.00008 0.00000 -0.00010 -0.00008 -0.00001 -0.00002 -0.00001 -0.00002 0.00003 -0.00004 0.00004 0.00004 -0.00007 0.00002 0.00001 -0.00001 -0.00002 0.00001 -0.00004 0.00001 0.00004 0.00003 -0.00002 0.00000 -0.00002 -0.00007 0.00008 0.00000 -0.00001 -0.00002 0.00005 -0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00004 -0.00001 0.00001 -0.00002 -0.00001 -0.00003 0.00005 -0.00000 0.00002 -0.00005 0.00001 0.00002 -0.00006 0.00003 0.00000 0.00000 0.00001 -0.00004 0.00002 0.00001 -0.00002 0.00001 -0.00000 -0.00001 -0.00003 0.00001 0.00004 -0.00001 -0.00003 0.00000 0.00001 0.00001 -0.00000 0.00002 -0.00001 -0.00003 -0.00002 0.00001 0.00001 -0.00003 0.00004 -0.00001 -0.00006 -0.00008 -0.00012 -0.00013 -0.00008 -0.00012 -0.00013 -0.00008 -0.00011 -0.00012 -0.00021 -0.00018 -0.00014 -0.00016 -0.00013 -0.00009 -0.00017 -0.00014 -0.00010 -0.00021 -0.00027 -0.00026 0.00020 0.00018 0.00017 -0.00006 -0.00009 -0.00007 -0.00007 -0.00011 -0.00008 -0.00006 -0.00010 -0.00007 -0.00002 -0.00003 0.00001 -0.00006 -0.00008 -0.00003 -0.00007 -0.00008 -0.00004 -0.00007 -0.00003 -0.00007 -0.00004 -0.00000 -0.00004 -0.00002 0.00002 -0.00002 -0.00058 -0.00059 -0.00058 0.00006 -0.00002 0.00008 0.00000 -0.00010 -0.00008 2.77976 2.78254 2.79572 3.61982 2.94208 2.57092 2.57147 2.62276 2.54213 2.57837 2.61321 2.58229 2.97972 2.97669 2.54021 2.52781 2.52364 2.57539 2.53647 2.95699 2.56228 2.56769 2.57295 2.49755 2.52634 2.56993 2.48122 2.50117 2.02404 2.01519 1.77030 2.00920 1.79946 1.79220 2.06337 1.90617 1.90823 1.86341 1.83927 1.87452 1.89488 1.93968 1.90495 1.94486 1.93015 1.84906 1.98599 1.90269 1.88795 1.85086 1.88574 1.95178 2.16259 1.93732 1.94167 1.92122 1.89137 1.87846 1.89200 1.89044 1.91059 2.03084 1.88883 1.85349 1.88477 1.92216 1.87717 1.89808 1.84996 1.96227 1.95222 2.11842 2.14603 2.01270 2.17328 2.14601 1.96389 2.07982 -2.97682 1.17255 -0.87392 1.20532 -0.92850 -2.97496 -0.88807 -3.02189 1.21483 -0.98845 1.15650 -3.09365 1.16686 -2.97137 -0.93834 -3.12654 -0.98159 1.05145 -3.05256 1.08881 -0.96302 -0.21175 1.84997 -2.30728 -2.97675 1.19880 -0.89882 -0.83186 -2.93949 1.24607 1.21966 -0.88797 -2.98560 -2.93584 -0.87987 1.26225 1.19007 -3.03714 -0.89503 -0.84041 1.21556 -2.92551 1.16770 -3.10708 -0.98979 -0.93725 1.07116 -3.09473 -2.95995 -0.95155 1.16575 -3.04643 1.10339 -0.97575 -3.13430 0.01049 -0.11613 3.02866 1.84085 -1.41728 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000004 0.001539 0.000309 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.786537e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 1 1 5 5 5 6 6 6 7 7 7 7 13 13 13 14 14 14 21 21 21 22 22 22 23 23 2 3 4 5 6 9 10 8 11 15 8 12 13 14 16 17 20 18 19 21 24 25 29 23 26 29 27 28 1.471 1.4725 1.4794 1.9155 1.5569 1.3605 1.3607 1.3879 1.3453 1.3644 1.3828 1.3665 1.5768 1.5752 1.3442 1.3377 1.3354 1.3628 1.3422 1.5648 1.3559 1.3588 1.3615 1.3216 1.3369 1.36 1.313 1.3236 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 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 14 14 24 24 25 23 23 26 22 22 27 21 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 21 21 21 21 21 22 22 22 23 23 23 29 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 24 25 29 25 29 29 26 29 29 27 28 28 22 115.9695 115.462 101.4303 115.1196 103.1008 102.6851 118.2237 109.2134 109.334 106.7646 105.3834 107.4022 108.57 111.1326 109.1458 111.4312 110.5921 105.943 113.7878 109.0195 108.1698 106.0466 108.0445 111.828 123.91 110.999 111.2489 110.0791 108.3669 107.6278 108.4044 108.3158 109.4679 116.3561 108.2225 106.1984 107.9894 110.1312 107.5532 108.7521 105.9934 112.4303 111.8557 121.3781 122.9575 115.3184 124.5218 122.9547 112.5233 119.1683 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 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 7 7 18 18 18 19 19 19 14 24 25 26 26 29 29 23 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 14 14 14 14 14 14 21 21 21 22 22 22 22 22 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 21 21 21 21 21 21 29 29 29 23 23 23 23 29 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 24 25 29 24 25 29 24 25 29 22 22 22 27 28 27 28 21 -170.5543 67.1886 -50.0646 69.0649 -53.1922 -170.4454 -50.8783 -173.1353 69.6114 -56.6221 66.2726 -177.2453 66.8656 -170.2397 -53.7576 -179.1277 -56.2331 60.2491 -174.8865 62.3992 -55.1624 -12.1442 105.9857 -132.207 -170.5516 68.6916 -51.4949 -47.6576 -168.4145 71.3991 69.8852 -50.8717 -171.0581 -168.2104 -50.4107 72.3209 68.1891 -174.0111 -51.2795 -48.1483 69.6515 -167.6169 66.9086 -178.0207 -56.7067 -53.6977 61.3731 -177.313 -169.5913 -54.5205 66.7934 -174.5145 63.2533 -55.8727 -179.5855 0.6021 -6.6583 173.5292 105.4786 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) 29 29 29 1.00e+00 60 F 0.000000 1.470990 0.000000 1.472468 2.495779 0.000000 1.479436 2.494740 2.491267 0.000000 1.915536 2.636267 2.667599 2.665075 0.000000 2.985601 4.065188 3.383223 3.213567 1.556870 0.000000 4.558616 5.891617 4.178018 4.686579 3.730810 2.445389 0.000000 3.251737 4.531792 3.021079 3.582737 2.392970 1.387884 1.382846 0.000000 2.689881 3.056279 2.961988 3.826438 1.360489 2.344496 4.051444 2.792728 0.000000 2.691992 2.900574 3.824414 3.111527 1.360741 2.323669 4.753185 3.531679 2.193147 0.000000 3.377589 4.499509 4.023845 2.982520 2.396622 1.345274 2.929306 2.258404 3.524078 2.690627 0.000000 5.290255 6.597649 5.213397 5.150142 4.250407 2.721968 1.366491 2.303028 4.763852 4.963600 2.721950 0.000000 5.544843 6.728620 4.980948 5.976128 4.515917 3.410125 1.576808 2.412423 4.364474 5.551509 4.218799 2.354743 0.000000 4.904138 6.341647 4.263192 4.825015 4.666450 3.591178 1.575193 2.398332 5.108134 5.781419 3.782132 2.383698 2.610479 0.000000 4.162380 5.014088 4.561822 4.488063 2.383024 1.364405 2.870418 2.262710 2.667866 2.701692 2.163265 2.806917 3.346300 4.332184 0.000000 6.791375 8.023092 6.227900 7.077930 5.754802 4.500924 2.410900 3.580072 5.666616 6.705954 5.083835 2.648523 1.344239 3.072914 4.290766 0.000000 5.579373 6.697704 4.705287 6.212966 4.855417 4.091150 2.409250 2.896606 4.485348 6.052878 5.047758 3.526611 1.337652 2.898237 4.243270 2.174735 0.000000 6.259469 7.687419 5.555982 6.169034 5.916920 4.726557 2.384897 3.557515 6.252835 7.000547 4.885371 2.828774 2.827757 1.362820 5.223314 2.667267 3.113238 0.000000 4.587739 5.953935 3.596976 4.758777 4.702715 4.014293 2.385826 2.688767 4.959436 5.970715 4.454922 3.541499 3.043322 1.342249 4.897117 3.735437 2.721444 2.191563 0.000000 5.628996 6.621255 5.282219 6.208667 4.237195 3.252775 2.390726 2.724055 3.863485 5.083915 4.237722 2.840706 1.335434 3.768878 2.716476 2.162780 2.168105 4.117473 4.171507 0.000000 4.897735 6.365357 4.519826 4.357427 4.975017 3.958556 2.668003 3.141529 5.760699 5.915325 3.632098 2.937350 4.034278 1.564771 4.903615 4.421708 4.439795 2.344264 2.355306 5.051855 0.000000 4.157680 5.450616 4.297231 3.024948 4.793796 4.270137 4.304397 4.058897 5.928780 5.417619 3.516523 4.443790 5.843892 3.673698 5.468973 6.491192 6.238911 4.682003 4.031120 6.572377 2.346914 0.000000 4.303843 5.436897 4.354260 3.169447 5.403959 5.195777 5.321198 4.936106 6.491462 6.044685 4.578437 5.651982 6.791277 4.537906 6.486325 7.509757 6.983286 5.546566 4.554565 7.552071 3.296705 1.321645 0.000000 5.822232 7.264733 5.666675 5.123618 5.624562 4.384218 3.108116 3.824342 6.489653 6.363755 3.777146 2.748191 4.430595 2.397384 5.089712 4.521923 5.134570 2.678906 3.525665 5.358615 1.355911 2.846306 3.992304 0.000000 5.691191 7.127624 5.114204 5.126189 6.084192 5.219263 3.804629 4.293865 6.817843 7.084023 4.928158 4.189191 4.963925 2.361638 6.214335 5.224480 5.113008 2.703954 2.663860 6.116410 1.358799 2.778829 3.283652 2.167971 0.000000 4.869261 6.067799 5.297022 3.585408 5.199506 4.532282 4.782231 4.624178 6.446546 5.541690 3.449975 4.535317 6.355934 4.399105 5.552049 6.888632 6.980701 5.279452 5.045779 6.962238 3.028106 1.336887 2.318188 2.923362 3.627867 0.000000 4.210654 5.292131 3.889416 3.437791 5.564878 5.531536 5.485224 5.045934 6.458651 6.395688 5.214145 6.100118 6.798976 4.558190 6.870511 7.585768 6.735107 5.566622 4.192780 7.626230 3.609469 2.331849 1.312981 4.616638 3.335600 3.545424 0.000000 5.122098 6.042049 5.380665 3.838537 6.315758 6.216046 6.555295 6.131469 7.479164 6.756020 5.451803 6.761582 8.058685 5.818056 7.481067 8.758490 8.294609 6.777558 5.875350 8.769911 4.488319 2.324166 1.323575 4.969097 4.397061 2.737931 2.192522 0.000000 3.748613 5.187380 3.621027 3.032064 4.075797 3.345230 2.992673 2.840070 5.045975 4.935530 2.896273 3.336193 4.504870 2.381586 4.522011 5.196908 4.882525 3.524569 2.799408 5.287913 1.361502 1.359956 2.356234 2.258530 2.253315 2.278545 2.809170 3.576409 0.000000 0.1907494 0.1643814 0.1116978 1 -2577.44112728 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111 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 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 7.01D-14 1.11D-09 XBig12= 9.62D+01 2.60D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 7.01D-14 1.11D-09 XBig12= 3.25D+01 1.28D+00. 87 vectors produced by pass 2 Test12= 7.01D-14 1.11D-09 XBig12= 3.57D-01 4.85D-02. 87 vectors produced by pass 3 Test12= 7.01D-14 1.11D-09 XBig12= 8.03D-03 8.38D-03. 87 vectors produced by pass 4 Test12= 7.01D-14 1.11D-09 XBig12= 4.19D-05 5.97D-04. 87 vectors produced by pass 5 Test12= 7.01D-14 1.11D-09 XBig12= 1.03D-07 2.34D-05. 61 vectors produced by pass 6 Test12= 7.01D-14 1.11D-09 XBig12= 2.44D-10 1.10D-06. 9 vectors produced by pass 7 Test12= 7.01D-14 1.11D-09 XBig12= 4.18D-13 4.62D-08. 3 vectors produced by pass 8 Test12= 7.01D-14 1.11D-09 XBig12= 6.40D-16 2.36D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 595 with 90 vectors. Isotropic polarizability for W= 0.000000 144.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT21156.600S Tue Oct 7 13:31:34 2025 -24.65518 -24.65242 -24.65165 -24.65137 -24.65102 -24.64806 -24.63671 -24.62356 -24.62329 -24.59914 -24.59913 -19.13598 -19.12347 -18.96867 -18.96763 -18.96670 -10.38355 -10.36209 -10.33655 -10.32532 -10.31608 -10.27448 -10.25618 -10.25000 -7.98277 -5.94569 -5.94496 -5.94487 -1.27511 -1.24770 -1.22678 -1.22447 -1.21778 -1.20039 -1.18351 -1.18325 -1.18273 -1.17256 -1.16955 -1.16797 -1.16593 -1.14045 -1.11236 -1.05575 -1.04110 -0.98911 -0.85408 -0.85282 -0.77631 -0.74852 -0.70277 -0.68268 -0.64529 -0.61611 -0.58902 -0.58749 -0.56274 -0.56143 -0.55751 -0.55376 -0.54232 -0.54025 -0.53016 -0.52706 -0.51770 -0.51456 -0.50875 -0.49801 -0.49721 -0.47945 -0.46484 -0.45783 -0.43736 -0.43302 -0.42625 -0.42608 -0.41833 -0.41201 -0.40702 -0.40455 -0.40252 -0.39802 -0.39528 -0.39007 -0.38347 -0.38172 -0.38125 -0.37724 -0.37501 -0.37175 -0.36628 -0.36415 -0.36227 -0.36143 -0.35585 -0.35436 -0.34555 -0.34339 -0.33743 -0.33384 -0.32754 -0.32128 -0.31869 -0.31702 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1.60498 1.60720 1.61035 1.61727 1.62400 1.62646 1.63786 1.64043 1.64477 1.64949 1.65235 1.66078 1.66779 1.67220 1.67535 1.68889 1.69373 1.69533 1.70299 1.72573 1.73174 1.73801 1.74848 1.75588 1.76561 1.76907 1.79099 1.79472 1.81505 1.82360 1.84106 1.85020 1.86128 1.87744 1.89406 1.90063 1.91756 1.93216 1.93818 1.95562 1.96375 1.96716 1.97755 1.99243 2.00672 2.01379 2.03797 2.04942 2.05980 2.06863 2.08242 2.09265 2.10522 2.11540 2.13923 2.15000 2.17490 2.19125 2.20546 2.22657 2.23394 2.23945 2.25184 2.27952 2.30720 2.31005 2.31813 2.36835 2.39386 2.41657 2.43013 2.51506 2.78539 2.87852 2.88532 2.90508 2.91323 2.92050 2.92526 2.94658 2.95559 2.96262 2.96859 2.98044 2.99093 2.99849 3.00210 3.00829 3.01246 3.02430 3.03623 3.04419 3.05560 3.07230 3.08775 3.10152 3.11990 3.12481 3.14101 3.16365 3.16708 3.18086 3.21831 3.24095 3.25055 3.30235 3.31103 3.31828 3.32508 3.35465 3.47754 3.49852 3.53694 3.53925 3.65306 3.74485 3.75143 3.76821 3.80848 3.81321 3.81432 3.81858 3.82219 3.82372 3.82828 3.83329 3.83824 3.83991 3.84098 3.84458 3.84824 3.85066 3.85793 3.86275 3.86500 3.86815 3.87269 3.87607 3.87989 3.88190 3.88805 3.89010 3.90113 3.90468 3.91068 3.91500 3.91796 3.92434 3.92748 3.93685 3.94213 3.94962 3.96708 3.97947 4.00021 4.00669 4.01801 4.02299 4.03382 4.06683 4.07407 4.08465 4.09006 4.10609 4.11237 4.12584 4.13107 4.14354 4.16673 4.18448 4.19827 4.22290 4.24584 4.25219 4.25860 4.27158 4.27562 4.30150 4.33301 4.34018 4.42606 4.64470 4.70892 4.72850 4.77695 4.87681 4.89627 4.92059 4.95468 5.00307 5.01406 5.02075 5.03035 5.04135 5.04352 5.05283 5.17392 5.20369 5.21267 5.23191 5.24781 5.27896 5.28586 5.29813 5.33392 5.45868 5.47617 5.48417 5.54126 5.78121 5.79509 6.36691 6.38559 6.39835 6.40426 6.41696 6.42906 6.43423 6.43610 6.44857 6.45335 6.46100 6.46985 6.47334 6.47756 6.48465 6.48897 6.49725 6.50550 6.50919 6.51010 6.51787 6.52603 6.54055 6.54475 6.55207 6.56406 6.57356 6.58216 6.59798 6.61168 6.61511 6.62723 6.64304 6.64555 6.68987 6.71355 6.73262 6.82420 6.83917 6.84696 6.85889 6.88023 6.90381 6.91234 6.98199 8.36885 17.53391 17.59664 17.66566 23.55478 23.60833 23.62622 23.64694 23.65620 23.70574 23.74202 24.22486 49.98833 50.02130 50.02683 50.06484 50.09974 66.82072 66.82123 66.82808 66.83955 66.84885 66.86623 66.87145 66.87467 66.88868 66.89237 66.89982 66.90439 66.91762 66.92852 66.95802 189.46788 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 S O O O C C C O F F F F C C F F F F F F C C C F F F F F O 0.290830 -0.177647 -0.227950 -0.241275 -0.284640 -0.030939 -0.992859 0.403532 -0.037656 -0.058568 -0.035710 -0.019386 0.813440 -0.088997 -0.077332 -0.077310 -0.054460 -0.049055 0.012438 -0.075384 0.194568 -0.233609 0.391556 -0.053467 -0.082307 -0.071588 -0.085089 -0.098886 0.047749 -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 25 26 27 28 29 S O O O C C C O F F F F C C F F F F F F C C C F F F F F O 0.290830 -0.177647 -0.227950 -0.241275 -0.284640 -0.030939 -0.992859 0.403532 -0.037656 -0.058568 -0.035710 -0.019386 0.813440 -0.088997 -0.077332 -0.077310 -0.054460 -0.049055 0.012438 -0.075384 0.194568 -0.233609 0.391556 -0.053467 -0.082307 -0.071588 -0.085089 -0.098886 0.047749 -1.00000 147.274 8.656 150.021 -10.335 -5.894 136.377 206.882 13.082 198.686 3.020 0.304 200.453 0.0004 0.0007 0.0008 1.2487 2.5627 3.5126 15.1224 21.9494 27.1619 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 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 15.1185 21.9486 27.1614 36.3249 45.6017 53.4803 57.6855 68.3100 73.6893 84.0972 98.8228 128.2881 135.1734 144.8789 183.8002 194.0745 197.3330 199.6204 210.3147 216.7996 230.2813 238.6928 251.1955 267.2025 277.9806 299.1436 299.7155 307.8008 317.6140 321.0943 331.8875 350.8944 366.7561 411.4243 432.0690 442.1797 486.9732 499.0796 504.4458 518.0463 523.7038 536.4776 550.9537 566.0961 582.4507 588.6553 599.7730 603.4025 610.1895 625.6278 647.0346 701.8364 743.1961 783.0844 799.9467 803.0510 870.8382 926.5831 992.5158 1063.1176 1075.0812 1102.3154 1103.9827 1109.5170 1119.1412 1135.1561 1147.5598 1158.3044 1164.3425 1182.1365 1192.2709 1199.6654 1214.3747 1228.1590 1245.9068 1261.6133 1276.6906 1285.5416 1313.7774 1340.9568 1892.1633 18.0076 18.1008 17.9334 18.1882 18.1725 17.6490 17.0937 17.7414 18.0332 18.4599 17.7306 17.7780 17.4447 17.4692 17.7382 17.4852 18.1156 17.7661 17.5407 17.7636 17.7020 17.8157 18.3187 18.0097 18.1335 18.4602 18.4450 18.5711 18.6304 18.2115 18.4628 17.5260 17.7842 17.2718 14.7485 16.2645 17.4255 17.4781 17.3371 17.4340 17.6382 17.5448 15.3976 17.3364 15.8180 15.4203 19.9421 16.0469 17.0043 18.0615 17.1155 16.4711 16.0155 16.6419 16.2062 16.7354 14.5649 13.6297 15.9190 13.0155 13.0409 13.1515 13.4059 13.0663 13.1545 13.2533 13.4296 13.5971 13.4360 13.0663 13.5903 13.1995 18.1904 19.7352 12.4855 12.8346 12.9649 12.5715 13.2189 12.5649 12.1517 0.0024 0.0051 0.0078 0.0141 0.0223 0.0297 0.0335 0.0488 0.0577 0.0769 0.1020 0.1724 0.1878 0.2160 0.3531 0.3880 0.4156 0.4171 0.4571 0.4919 0.5531 0.5980 0.6810 0.7576 0.8256 0.9733 0.9762 1.0366 1.1073 1.1063 1.1982 1.2714 1.4094 1.7225 1.6222 1.8736 2.4347 2.5650 2.5993 2.7567 2.8502 2.9751 2.7538 3.2733 3.1617 3.1482 4.2266 3.4424 3.7303 4.1652 4.2218 4.7802 5.2119 6.0127 6.1102 6.3588 6.5078 6.8945 9.2393 8.6671 8.8805 9.4154 9.6265 9.4770 9.7072 10.0620 10.4199 10.7483 10.7320 10.7581 11.3823 11.1925 15.8051 17.5389 11.4190 12.0361 12.4506 12.2408 13.4428 13.3119 25.6333 0.3234 0.2263 2.1041 0.7390 0.4379 1.3889 1.0007 0.1154 2.2964 0.4504 0.8049 0.3371 2.5358 0.1995 1.0050 0.1711 0.8539 0.5812 1.0937 2.6529 1.0955 0.8219 1.2126 1.0760 0.4450 0.6666 1.8731 0.2646 0.6074 0.2476 1.4473 1.4355 1.7474 5.0659 3.1704 5.7896 2.5401 28.8788 3.8570 13.7483 9.7898 1.0742 13.6165 2.2130 15.1103 7.0750 120.8223 4.6155 1.9812 39.9952 4.4026 34.2206 66.1657 14.8591 31.8103 49.3259 112.6550 91.6330 39.9454 165.8647 56.8478 27.8444 81.9127 143.4763 8.2304 202.8571 11.8911 251.1504 56.4894 391.5082 123.8473 847.2381 600.2155 281.8621 81.3788 278.1784 337.6943 212.0343 242.1263 42.8562 23.6109 -0.04 -0.04 -0.09 -0.06 -0.06 -0.11 -0.01 -0.01 -0.09 -0.05 -0.04 -0.09 -0.06 -0.03 -0.05 -0.05 -0.02 -0.00 -0.00 -0.02 0.03 -0.02 -0.00 -0.00 -0.04 -0.02 -0.05 -0.10 -0.04 -0.05 -0.08 -0.03 0.01 -0.02 -0.14 0.08 0.10 0.03 0.10 -0.07 0.01 -0.06 -0.06 -0.02 0.03 0.14 0.03 0.22 0.19 0.08 0.02 -0.13 0.02 -0.14 -0.13 0.06 0.01 0.06 0.01 0.11 -0.02 -0.04 -0.12 0.16 0.03 0.05 0.04 0.12 0.19 0.09 -0.15 -0.29 -0.22 -0.03 -0.15 0.35 -0.04 -0.07 -0.14 0.19 0.32 0.10 0.15 0.23 0.11 0.03 0.04 0.02 -0.03 0.03 0.02 -0.05 0.04 0.01 -0.05 0.03 0.04 -0.01 0.04 -0.01 -0.02 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