Gaussian 16 GINC-C151415 ANFRY Original File: 1_3 ES64L-G16RevC.02 24-Sep-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 21 21 (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 346.10013199999986 -1 1 AuxInfo=1/0/N:5;6;8;9;10;12;13;14;15;16;17;18;19;20;21;2;3;4;11;1;7/rA:21nS0O0O0O0C0C0H0C0C0C0O0F0F0F0F0F0F0F0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-4.715,-.2632,1.9589;-5.5345,.6592,1.207;-5.1394,-.4366,3.3421;-4.3124,-1.4624,1.2809;-3.1691,.8015,2.1518;-3.7096,2.0009,2.901;-4.611,2.3265,2.3662;-5.1867,1.6592,4.7396;-5.4341,.4193,5.6729;-6.6388,-.5333,5.3676;-3.9519,1.6029,4.2212;-2.7151,1.1533,.9242;-2.137,.2027,2.7833;-2.8481,3.0672,2.9609;-5.2755,2.7741,5.5473;-6.177,1.8637,3.8704;-5.653,.9075,6.9288;-4.3189,-.3038,5.7921;-7.4513,-.1731,4.3952;-6.2518,-1.7824,5.1968;-7.4254,-.5583,6.4741; g16 Output=./1_3.log nosave mem=4500mb 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: 1_3 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 1 1 5 5 5 6 6 6 8 8 8 8 9 9 9 10 10 10 2 3 4 5 6 12 13 7 11 14 9 11 15 16 10 17 18 19 20 21 1.445 1.4572 1.4352 1.887 1.5139 1.3553 1.35 1.0975 1.4001 1.3721 1.5715 1.3403 1.3796 1.3334 1.5659 1.3652 1.3345 1.3174 1.3188 1.3577 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 6 6 12 5 5 5 7 7 11 9 9 9 11 11 15 8 8 8 10 10 17 9 9 9 19 19 20 6 1 1 1 1 1 1 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 3 4 5 4 5 5 6 12 13 12 13 13 7 11 14 11 14 14 11 15 16 15 16 16 10 17 18 17 18 18 19 20 21 20 21 21 8 113.8728 116.53 99.067 115.5155 102.0472 106.8531 101.8363 109.1637 115.075 111.2346 113.1329 106.4279 106.6893 107.6503 114.4019 113.6812 107.8397 106.763 109.9717 106.2447 113.0265 108.6468 116.0109 102.1175 119.0358 106.8258 110.4268 105.8733 109.3139 104.2159 116.877 112.0637 107.3421 110.1406 104.4348 104.9586 120.8113 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 3 4 4 4 1 1 1 12 12 12 13 13 13 5 7 14 11 11 11 15 15 15 16 16 16 9 15 16 8 8 8 17 17 17 18 18 18 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 6 6 6 8 8 8 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 11 11 11 9 9 9 9 9 9 9 9 9 11 11 11 10 10 10 10 10 10 10 10 10 6 12 13 6 12 13 6 12 13 7 11 14 7 11 14 7 11 14 8 8 8 10 17 18 10 17 18 10 17 18 6 6 6 19 20 21 19 20 21 19 20 21 60.0117 -57.6725 -177.2212 -56.9322 -174.6164 65.835 -178.5917 63.7241 -55.8246 -49.0744 73.2981 -168.2318 67.1102 -170.5173 -52.0473 -173.1581 -50.7857 67.6844 -119.1227 -1.1774 117.6044 -122.5408 117.8095 5.0787 120.0574 0.4077 -112.323 8.8702 -110.7795 136.4898 142.0633 -102.0393 12.2397 -5.4148 123.0441 -122.2253 114.7209 -116.8202 -2.0896 -133.5515 -5.0926 109.638 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 21 1.00e+00 60 F Berny optimization. local minimum Step number 24 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00218 0.00291 0.00397 0.00466 0.00879 0.00993 0.04897 0.05593 0.06317 0.07069 0.07243 0.08061 0.08599 0.08695 0.09554 0.10632 0.11030 0.11422 0.11899 0.13448 0.14925 0.17720 0.19085 0.19695 0.19735 0.20613 0.21650 0.22742 0.23288 0.24367 0.25025 0.25050 0.25099 0.26056 0.26819 0.28341 0.28669 0.31973 0.32850 0.34087 0.39642 0.42241 0.47365 0.48371 0.49027 0.51124 0.51557 0.53818 0.54173 0.57094 0.58064 0.59192 0.61034 0.65029 0.79884 0.94103 1.00882 -6.25028229e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 2.80311 2.78845 2.78029 3.58978 2.90525 2.57945 2.56995 2.05714 2.67350 2.61056 2.94787 2.54309 2.58953 2.55791 2.95014 2.56467 2.55813 2.51393 2.50441 2.56062 2.00424 2.02117 1.74427 2.02169 1.80629 1.81266 1.95984 1.89921 1.95074 1.85882 1.92028 1.87030 1.91724 1.89182 1.91972 1.95415 1.90165 1.87887 1.90393 1.86726 1.90847 1.96058 1.97677 1.84286 2.04327 1.87850 1.89683 1.87524 1.87905 1.88585 1.93892 1.94884 1.87875 1.92517 1.88452 1.88509 2.06409 0.84234 -1.21099 3.01016 -1.22974 3.00012 0.93808 2.93490 0.88157 -1.18047 -0.82525 1.31492 -2.91832 1.25193 -2.89108 -0.84114 -3.00988 -0.86970 1.18024 -2.59049 -0.47291 1.61678 -1.00239 -3.11496 1.12992 -3.12724 1.04338 -0.99493 1.16811 -0.94445 -2.98276 -3.09086 -1.02356 1.06254 -0.98653 1.17065 -3.04636 1.12774 -2.99826 -0.93208 -3.12802 -0.97084 1.09534 0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00002 -0.00001 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 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 0.00001 -0.00000 -0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00002 -0.00000 -0.00002 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00002 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00002 0.00012 0.00011 0.00012 0.00012 0.00012 0.00012 0.00012 0.00012 0.00012 0.00010 0.00010 0.00010 0.00010 0.00009 0.00009 0.00011 0.00011 0.00010 0.00004 0.00004 0.00003 0.00003 0.00001 0.00001 0.00003 0.00001 0.00002 0.00003 0.00001 0.00001 -0.00017 -0.00018 -0.00018 -0.00003 -0.00003 -0.00002 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00003 0.00001 -0.00002 0.00003 0.00000 -0.00002 -0.00000 0.00003 -0.00001 -0.00003 0.00001 -0.00000 -0.00004 0.00002 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00003 -0.00001 -0.00003 0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00002 -0.00002 -0.00000 -0.00001 0.00001 -0.00002 0.00001 -0.00000 0.00001 -0.00003 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00006 -0.00008 -0.00008 -0.00006 -0.00009 -0.00008 -0.00006 -0.00009 -0.00008 0.00017 0.00014 0.00016 0.00018 0.00016 0.00018 0.00019 0.00017 0.00019 -0.00017 -0.00020 -0.00020 0.00010 0.00009 0.00008 0.00008 0.00007 0.00006 0.00008 0.00007 0.00005 0.00011 0.00013 0.00012 0.00005 0.00003 0.00005 0.00006 0.00005 0.00006 0.00008 0.00006 0.00008 0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00003 0.00002 0.00000 -0.00001 -0.00001 0.00003 -0.00001 -0.00004 0.00002 0.00001 -0.00005 0.00004 0.00001 -0.00002 -0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00003 0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00002 -0.00000 0.00001 -0.00002 0.00001 0.00002 0.00002 -0.00002 -0.00001 -0.00002 0.00003 -0.00003 0.00002 -0.00001 0.00001 -0.00004 0.00002 0.00000 0.00001 0.00001 0.00001 0.00001 0.00006 0.00003 0.00004 0.00006 0.00003 0.00004 0.00006 0.00003 0.00004 0.00027 0.00024 0.00026 0.00028 0.00025 0.00027 0.00030 0.00027 0.00029 -0.00014 -0.00016 -0.00017 0.00013 0.00010 0.00009 0.00012 0.00009 0.00008 0.00011 0.00008 0.00007 -0.00006 -0.00005 -0.00006 0.00001 0.00000 0.00002 0.00005 0.00004 0.00006 0.00006 0.00005 0.00008 2.80312 2.78845 2.78030 3.58977 2.90526 2.57942 2.56996 2.05715 2.67349 2.61055 2.94789 2.54309 2.58949 2.55793 2.95015 2.56462 2.55816 2.51394 2.50438 2.56061 2.00424 2.02117 1.74428 2.02170 1.80628 1.81264 1.95986 1.89920 1.95071 1.85884 1.92027 1.87031 1.91723 1.89181 1.91975 1.95413 1.90165 1.87888 1.90391 1.86727 1.90849 1.96060 1.97675 1.84285 2.04325 1.87853 1.89680 1.87525 1.87905 1.88586 1.93887 1.94886 1.87875 1.92517 1.88452 1.88509 2.06410 0.84239 -1.21096 3.01020 -1.22968 3.00015 0.93812 2.93496 0.88160 -1.18042 -0.82498 1.31516 -2.91806 1.25221 -2.89083 -0.84087 -3.00958 -0.86943 1.18053 -2.59063 -0.47307 1.61662 -1.00226 -3.11485 1.13001 -3.12713 1.04346 -0.99486 1.16822 -0.94437 -2.98269 -3.09092 -1.02361 1.06248 -0.98652 1.17065 -3.04633 1.12779 -2.99822 -0.93202 -3.12796 -0.97079 1.09541 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000005 0.000767 0.000195 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.523051e-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 1 1 1 1 5 5 5 6 6 6 8 8 8 8 9 9 9 10 10 10 2 3 4 5 6 12 13 7 11 14 9 11 15 16 10 17 18 19 20 21 1.4833 1.4756 1.4713 1.8996 1.5374 1.365 1.36 1.0886 1.4148 1.3815 1.5599 1.3457 1.3703 1.3536 1.5611 1.3572 1.3537 1.3303 1.3253 1.355 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 1 6 6 12 5 5 5 7 7 11 9 9 9 11 11 15 8 8 8 10 10 17 9 9 9 19 19 20 6 1 1 1 1 1 1 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 3 4 5 4 5 5 6 12 13 12 13 13 7 11 14 11 14 14 11 15 16 15 16 16 10 17 18 17 18 18 19 20 21 20 21 21 8 114.8345 115.8044 99.9394 115.8344 103.4927 103.8576 112.2905 108.817 111.769 106.5025 110.0237 107.1603 109.8496 108.3932 109.9921 111.9644 108.9566 107.6516 109.0873 106.9861 109.3472 112.3331 113.2608 105.588 117.0707 107.6302 108.6801 107.4432 107.6619 108.0514 111.0917 111.6602 107.6445 110.3039 107.9748 108.0075 118.2636 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 3 4 4 4 1 1 1 12 12 12 13 13 13 5 7 14 11 11 11 15 15 15 16 16 16 9 15 16 8 8 8 17 17 17 18 18 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 6 6 6 8 8 8 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 11 11 11 9 9 9 9 9 9 9 9 9 11 11 11 10 10 10 10 10 10 10 10 6 12 13 6 12 13 6 12 13 7 11 14 7 11 14 7 11 14 8 8 8 10 17 18 10 17 18 10 17 18 6 6 6 19 20 21 19 20 21 19 20 48.2623 -69.3846 172.4693 -70.459 171.8941 53.748 168.1573 50.5103 -67.6358 -47.2834 75.3394 -167.2076 71.7304 -165.6468 -48.1938 -172.4532 -49.8304 67.6226 -148.4241 -27.0955 92.6348 -57.4328 -178.4739 64.7396 -179.1778 59.7811 -57.0054 66.9281 -54.113 -170.8996 -177.0935 -58.6458 60.879 -56.5242 67.0731 -174.5434 64.6149 -171.7879 -53.4044 -179.2225 -55.6252 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 346.10013199999986 AuxInfo=1/0/N:5;6;8;9;10;12;13;14;15;16;17;18;19;20;21;2;3;4;11;1;7/rA:21nS0O0O0O0C0C0H0C0C0C0O0F0F0F0F0F0F0F0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-4.715,-.2632,1.9589;-5.5345,.6592,1.207;-5.1394,-.4366,3.3421;-4.3124,-1.4624,1.2809;-3.1691,.8016,2.1518;-3.7096,2.0009,2.901;-4.611,2.3265,2.3662;-5.1867,1.6592,4.7396;-5.4341,.4193,5.6728;-6.6388,-.5333,5.3676;-3.9519,1.6028,4.2212;-2.7152,1.1533,.9242;-2.137,.2027,2.7833;-2.8481,3.0672,2.9609;-5.2755,2.7741,5.5473;-6.177,1.8637,3.8704;-5.653,.9075,6.9288;-4.3189,-.3038,5.7921;-7.4513,-.1731,4.3952;-6.2518,-1.7824,5.1968;-7.4254,-.5583,6.4741; 0.000000 1.444964 0.000000 1.457195 2.432209 0.000000 1.435177 2.449536 2.446395 0.000000 1.887034 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-0.075863 -0.058720 -0.040749 -0.139693 -1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 22.3610 0.3723 -8.6360 23.9736 -235.1854 -128.3054 -160.8524 -2.5530 43.2428 -3.8885 -60.4043 46.4757 13.9286 -2.5530 43.2428 -3.8885 2393.5919 -197.7454 -1541.3016 623.0481 -59.0518 -684.4677 802.8734 -95.2829 -461.7645 9.0940 -22238.1275 -1339.9637 -14365.2069 862.0329 8484.4144 836.8992 -880.0407 8266.2508 -1022.1321 -3510.1361 -6524.0437 -2511.6256 -305.9280 2430.9496 391.0628 0 -1889.154505 8.381E-9 8.182E-6 -44.9091289,34.5535386,10.3555903,-1.8980999,32.1499732,-2.8910152 C01 [X(C5H1F10O4S1)] -0.4780485 1.179933 3.7094282 -0.000004117 -0.000003922 -0.000001269 -0.000001742 0.000004603 0.000001237 -0.000000463 0.000000437 0.000002625 0.000002556 -0.000002960 -0.000004627 -0.000007175 0.000011500 -0.000021219 0.000001904 -0.000001852 0.000012513 -0.000004043 -0.000003073 -0.000000202 0.000016997 0.000012194 0.000004148 -0.000030112 0.000008102 0.000009310 0.000019292 -0.000012522 0.000006619 -0.000001266 0.000007460 -0.000007009 -0.000008933 -0.000005127 0.000001343 -0.000000954 -0.000012424 0.000005508 0.000000267 0.000003429 -0.000000275 0.000001245 -0.000007028 -0.000005255 -0.000001236 0.000000510 -0.000004694 0.000014208 -0.000008595 -0.000005898 0.000013325 -0.000001691 0.000004067 -0.000003792 0.000005414 -0.000005224 -0.000006083 0.000005120 0.000001600 0.000000121 0.000000425 0.000006704 346.10013199999986 AuxInfo=1/0/N:5;6;8;9;10;12;13;14;15;16;17;18;19;20;21;2;3;4;11;1;7/rA:21nS0O0O0O0C0C0H0C0C0C0O0F0F0F0F0F0F0F0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-4.7362,-.1667,1.1215;-5.4002,1.0847,.6818;-5.4758,-.9357,2.1408;-4.0962,-.9593,.0599;-3.2734,.5613,2.0904;-3.7131,1.6593,3.0725;-4.3812,2.3576,2.5713;-5.3171,1.7056,4.8163;-5.7909,.8685,6.0444;-6.2986,-.5807,5.7632;-4.3312,1.0417,4.1852;-2.412,1.1503,1.2106;-2.5763,-.402,2.7506;-2.6091,2.3485,3.5357;-4.9028,2.9206,5.2958;-6.378,1.9718,4.0189;-6.8055,1.5471,6.6376;-4.7704,.7816,6.9296;-7.2968,-.576,4.8837;-5.3196,-1.3692,5.3435;-6.7711,-1.0839,6.9292; Gaussian 16 GINC-C151415 ANFRY Original File: 1_3 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 0 346.10013199999986 AuxInfo=1/0/N:5;6;8;9;10;12;13;14;15;16;17;18;19;20;21;2;3;4;11;1;7/rA:21nS0O0O0O0C0C0H0C0C0C0O0F0F0F0F0F0F0F0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-4.7362,-.1667,1.1215;-5.4002,1.0847,.6818;-5.4758,-.9357,2.1408;-4.0962,-.9593,.0599;-3.2734,.5613,2.0904;-3.7131,1.6593,3.0725;-4.3812,2.3576,2.5713;-5.3171,1.7056,4.8163;-5.7909,.8685,6.0444;-6.2986,-.5807,5.7632;-4.3312,1.0417,4.1852;-2.412,1.1503,1.2106;-2.5763,-.402,2.7506;-2.6091,2.3485,3.5357;-4.9028,2.9206,5.2958;-6.378,1.9718,4.0189;-6.8055,1.5471,6.6376;-4.7704,.7816,6.9296;-7.2968,-.576,4.8837;-5.3196,-1.3692,5.3435;-6.7711,-1.0839,6.9292; Original File: 1_3 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 1 1 1 1 5 5 5 6 6 6 8 8 8 8 9 9 9 10 10 10 2 3 4 5 6 12 13 7 11 14 9 11 15 16 10 17 18 19 20 21 1.4833 1.4756 1.4713 1.8996 1.5374 1.365 1.36 1.0886 1.4148 1.3815 1.5599 1.3457 1.3703 1.3536 1.5611 1.3572 1.3537 1.3303 1.3253 1.355 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 1 6 6 12 5 5 5 7 7 11 9 9 9 11 11 15 8 8 8 10 10 17 9 9 9 19 19 20 6 1 1 1 1 1 1 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 3 4 5 4 5 5 6 12 13 12 13 13 7 11 14 11 14 14 11 15 16 15 16 16 10 17 18 17 18 18 19 20 21 20 21 21 8 114.8345 115.8044 99.9394 115.8344 103.4927 103.8576 112.2905 108.817 111.769 106.5025 110.0237 107.1603 109.8496 108.3932 109.9921 111.9644 108.9566 107.6516 109.0873 106.9861 109.3472 112.3331 113.2608 105.588 117.0707 107.6302 108.6801 107.4432 107.6619 108.0514 111.0917 111.6602 107.6445 110.3039 107.9748 108.0075 118.2636 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 3 4 4 4 1 1 1 12 12 12 13 13 13 5 7 14 11 11 11 15 15 15 16 16 16 9 15 16 8 8 8 17 17 17 18 18 18 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 6 6 6 8 8 8 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 11 11 11 9 9 9 9 9 9 9 9 9 11 11 11 10 10 10 10 10 10 10 10 10 6 12 13 6 12 13 6 12 13 7 11 14 7 11 14 7 11 14 8 8 8 10 17 18 10 17 18 10 17 18 6 6 6 19 20 21 19 20 21 19 20 21 48.2623 -69.3846 172.4693 -70.459 171.8941 53.748 168.1573 50.5103 -67.6358 -47.2834 75.3394 -167.2076 71.7304 -165.6468 -48.1938 -172.4532 -49.8304 67.6226 -148.4241 -27.0955 92.6348 -57.4328 -178.4739 64.7396 -179.1778 59.7811 -57.0054 66.9281 -54.113 -170.8996 -177.0935 -58.6458 60.879 -56.5242 67.0731 -174.5434 64.6149 -171.7879 -53.4044 -179.2225 -55.6252 62.7583 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00175 0.00309 0.00374 0.00434 0.00832 0.00964 0.04805 0.04997 0.05834 0.07911 0.08241 0.08557 0.08603 0.09928 0.10744 0.10998 0.11283 0.11942 0.12351 0.13466 0.14286 0.14858 0.15013 0.16500 0.18730 0.19938 0.20024 0.20877 0.21133 0.21591 0.21795 0.22287 0.23017 0.23367 0.23636 0.24427 0.25450 0.28250 0.29687 0.31211 0.31771 0.32693 0.33508 0.34600 0.35485 0.37491 0.37897 0.38153 0.40807 0.41942 0.44775 0.50371 0.51156 0.52327 0.53187 0.53729 0.55874 Angle between quadratic step and forces= 76.54 degrees. 1 2 0.00034537 0.00000006 0.00000005 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 2.80311 2.78845 2.78029 3.58978 2.90525 2.57945 2.56995 2.05714 2.67350 2.61056 2.94787 2.54309 2.58953 2.55791 2.95014 2.56467 2.55813 2.51393 2.50441 2.56062 2.00424 2.02117 1.74427 2.02169 1.80629 1.81266 1.95984 1.89921 1.95074 1.85882 1.92028 1.87030 1.91724 1.89182 1.91972 1.95415 1.90165 1.87887 1.90393 1.86726 1.90847 1.96058 1.97677 1.84286 2.04327 1.87850 1.89683 1.87524 1.87905 1.88585 1.93892 1.94884 1.87875 1.92517 1.88452 1.88509 2.06409 0.84234 -1.21099 3.01016 -1.22974 3.00012 0.93808 2.93490 0.88157 -1.18047 -0.82525 1.31492 -2.91832 1.25193 -2.89108 -0.84114 -3.00988 -0.86970 1.18024 -2.59049 -0.47291 1.61678 -1.00239 -3.11496 1.12992 -3.12724 1.04338 -0.99493 1.16811 -0.94445 -2.98276 -3.09086 -1.02356 1.06254 -0.98653 1.17065 -3.04636 1.12774 -2.99826 -0.93208 -3.12802 -0.97084 1.09534 0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00002 -0.00001 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 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 0.00001 0.00001 0.00001 -0.00005 0.00005 -0.00005 0.00005 0.00000 -0.00003 0.00000 0.00005 -0.00001 -0.00005 0.00004 0.00001 -0.00007 0.00005 0.00003 -0.00003 0.00000 -0.00000 0.00001 0.00001 0.00002 -0.00003 -0.00002 0.00003 -0.00001 -0.00006 0.00004 -0.00002 0.00002 -0.00002 -0.00001 0.00004 -0.00002 0.00000 0.00002 -0.00000 0.00002 -0.00000 0.00002 -0.00004 0.00000 -0.00001 0.00003 -0.00004 0.00002 -0.00002 0.00002 -0.00006 0.00003 0.00001 -0.00001 0.00001 0.00002 -0.00001 0.00015 0.00009 0.00010 0.00016 0.00009 0.00011 0.00016 0.00009 0.00011 0.00051 0.00046 0.00050 0.00055 0.00050 0.00053 0.00058 0.00053 0.00057 -0.00023 -0.00029 -0.00028 0.00017 0.00012 0.00010 0.00013 0.00008 0.00007 0.00012 0.00007 0.00006 -0.00014 -0.00010 -0.00011 0.00004 0.00001 0.00005 0.00009 0.00006 0.00010 0.00011 0.00008 0.00013 0.00001 0.00001 0.00001 -0.00005 0.00005 -0.00005 0.00005 0.00000 -0.00003 0.00000 0.00005 -0.00001 -0.00005 0.00004 0.00001 -0.00007 0.00005 0.00003 -0.00003 0.00000 -0.00000 0.00001 0.00001 0.00002 -0.00003 -0.00002 0.00003 -0.00001 -0.00006 0.00004 -0.00002 0.00002 -0.00002 -0.00001 0.00004 -0.00002 0.00000 0.00002 -0.00000 0.00002 -0.00000 0.00002 -0.00004 0.00000 -0.00001 0.00003 -0.00004 0.00002 -0.00002 0.00002 -0.00006 0.00003 0.00001 -0.00001 0.00001 0.00002 -0.00001 0.00015 0.00009 0.00010 0.00016 0.00009 0.00011 0.00016 0.00009 0.00011 0.00051 0.00046 0.00050 0.00055 0.00050 0.00053 0.00058 0.00053 0.00057 -0.00023 -0.00029 -0.00028 0.00017 0.00012 0.00010 0.00013 0.00008 0.00007 0.00012 0.00007 0.00006 -0.00014 -0.00010 -0.00011 0.00004 0.00001 0.00005 0.00009 0.00006 0.00010 0.00011 0.00008 0.00013 2.80312 2.78846 2.78030 3.58974 2.90529 2.57940 2.57000 2.05715 2.67347 2.61057 2.94792 2.54309 2.58948 2.55795 2.95015 2.56460 2.55818 2.51397 2.50438 2.56062 2.00424 2.02118 1.74428 2.02171 1.80626 1.81264 1.95987 1.89921 1.95068 1.85886 1.92025 1.87032 1.91721 1.89181 1.91976 1.95412 1.90165 1.87889 1.90393 1.86728 1.90847 1.96060 1.97674 1.84286 2.04326 1.87853 1.89678 1.87526 1.87904 1.88587 1.93886 1.94887 1.87876 1.92516 1.88453 1.88510 2.06408 0.84249 -1.21090 3.01026 -1.22958 3.00021 0.93819 2.93506 0.88166 -1.18036 -0.82474 1.31538 -2.91783 1.25248 -2.89059 -0.84061 -3.00930 -0.86918 1.18080 -2.59072 -0.47319 1.61650 -1.00222 -3.11484 1.13002 -3.12711 1.04346 -0.99486 1.16823 -0.94438 -2.98270 -3.09100 -1.02366 1.06243 -0.98650 1.17065 -3.04630 1.12783 -2.99821 -0.93198 -3.12791 -0.97076 1.09547 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000005 0.001455 0.000345 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.945359e-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 1 1 1 1 5 5 5 6 6 6 8 8 8 8 9 9 9 10 10 10 2 3 4 5 6 12 13 7 11 14 9 11 15 16 10 17 18 19 20 21 1.4833 1.4756 1.4713 1.8996 1.5374 1.365 1.36 1.0886 1.4148 1.3815 1.5599 1.3457 1.3703 1.3536 1.5611 1.3572 1.3537 1.3303 1.3253 1.355 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 1 6 6 12 5 5 5 7 7 11 9 9 9 11 11 15 8 8 8 10 10 17 9 9 9 19 19 20 6 1 1 1 1 1 1 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 3 4 5 4 5 5 6 12 13 12 13 13 7 11 14 11 14 14 11 15 16 15 16 16 10 17 18 17 18 18 19 20 21 20 21 21 8 114.8345 115.8044 99.9394 115.8344 103.4927 103.8576 112.2905 108.817 111.769 106.5025 110.0237 107.1603 109.8496 108.3932 109.9921 111.9644 108.9566 107.6516 109.0873 106.9861 109.3472 112.3331 113.2608 105.588 117.0707 107.6302 108.6801 107.4432 107.6619 108.0514 111.0917 111.6602 107.6445 110.3039 107.9748 108.0075 118.2636 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 3 4 4 4 1 1 1 12 12 12 13 13 13 5 7 14 11 11 11 15 15 15 16 16 16 9 15 16 8 8 8 17 17 17 18 18 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 6 6 6 8 8 8 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 11 11 11 9 9 9 9 9 9 9 9 9 11 11 11 10 10 10 10 10 10 10 10 6 12 13 6 12 13 6 12 13 7 11 14 7 11 14 7 11 14 8 8 8 10 17 18 10 17 18 10 17 18 6 6 6 19 20 21 19 20 21 19 20 48.2623 -69.3846 172.4693 -70.459 171.8941 53.748 168.1573 50.5103 -67.6358 -47.2834 75.3394 -167.2076 71.7304 -165.6468 -48.1938 -172.4532 -49.8304 67.6226 -148.4241 -27.0955 92.6348 -57.4328 -178.4739 64.7396 -179.1778 59.7811 -57.0054 66.9281 -54.113 -170.8996 -177.0935 -58.6458 60.879 -56.5242 67.0731 -174.5434 64.6149 -171.7879 -53.4044 -179.2225 -55.6252 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) 21 21 21 1.00e+00 60 F 0.000000 1.483343 0.000000 1.475586 2.493240 0.000000 1.471265 2.502982 2.496814 0.000000 1.899632 2.604160 2.663455 2.666837 0.000000 2.861409 2.981955 3.272486 4.009923 1.537391 0.000000 2.932601 2.495796 3.496998 4.170098 2.164520 1.088593 0.000000 4.182675 4.181715 3.762932 5.587063 3.593948 2.369742 2.518150 0.000000 5.139999 5.381206 4.311916 6.482840 4.697455 3.711435 4.033256 1.559945 0.000000 4.915107 5.422321 3.731593 6.125490 4.893396 4.352300 4.743249 2.662173 1.561147 0.000000 3.318235 3.663135 3.065891 4.590972 2.395352 1.414757 2.082943 1.345748 2.370114 2.998868 0.000000 2.672919 3.035401 3.821488 2.934421 1.364986 2.327865 2.680855 4.663629 5.904454 6.231292 3.541688 0.000000 2.715564 3.803206 3.010604 3.140108 1.359957 2.375890 3.302216 4.027485 4.774594 4.792007 2.687333 2.192732 0.000000 4.084029 4.187179 4.577069 5.023311 2.392531 1.381450 2.017545 3.063770 4.313692 5.211035 2.257257 2.623100 2.860480 0.000000 5.194615 4.990682 5.015261 6.566433 4.300632 2.819388 2.830509 1.370323 2.358005 3.798157 2.256171 5.101667 4.788488 2.947258 0.000000 3.957733 3.588763 3.576902 5.428718 3.917497 2.845105 2.496300 1.353588 2.380061 3.092590 2.254327 4.928561 4.657853 3.818374 2.169528 0.000000 6.135764 6.136864 5.306030 7.542484 5.841640 4.720762 4.803053 2.357488 1.357166 2.355697 3.520258 6.993840 6.065808 5.279614 2.703206 2.687197 0.000000 5.885143 6.286803 5.136084 7.118841 5.070203 4.094553 4.650796 2.370365 1.353703 2.356280 2.791475 6.197197 4.866089 4.317978 2.694833 3.531731 2.193854 0.000000 4.569322 4.900134 3.311922 5.801712 5.028258 4.595636 4.738571 3.021491 2.387814 1.330317 3.449591 6.350873 5.182960 5.687221 4.257614 2.843145 2.797395 3.522995 0.000000 4.428552 5.268776 3.235705 5.438880 4.300735 4.112239 4.738663 3.119675 2.391826 1.325274 2.851546 5.646559 3.896735 4.943347 4.310281 3.746601 3.519624 2.728275 2.179367 0.000000 6.221923 6.753736 4.962756 7.372824 6.193099 5.634799 6.045423 3.789434 2.357042 1.355020 4.242780 7.529730 5.960058 6.373375 4.711126 4.238145 2.647362 2.735518 2.172185 2.168577 0.000000 0.5184988 0.2288620 0.1984545 1 -1889.15450500 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111 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 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 4.75D-14 1.52D-09 XBig12= 6.41D+01 1.21D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 4.75D-14 1.52D-09 XBig12= 2.18D+01 5.65D-01. 63 vectors produced by pass 2 Test12= 4.75D-14 1.52D-09 XBig12= 2.34D-01 5.46D-02. 63 vectors produced by pass 3 Test12= 4.75D-14 1.52D-09 XBig12= 4.37D-03 1.17D-02. 63 vectors produced by pass 4 Test12= 4.75D-14 1.52D-09 XBig12= 2.32D-05 5.62D-04. 63 vectors produced by pass 5 Test12= 4.75D-14 1.52D-09 XBig12= 5.37D-08 2.19D-05. 38 vectors produced by pass 6 Test12= 4.75D-14 1.52D-09 XBig12= 1.20D-10 1.19D-06. 6 vectors produced by pass 7 Test12= 4.75D-14 1.52D-09 XBig12= 2.14D-13 4.95D-08. 2 vectors produced by pass 8 Test12= 4.75D-14 1.52D-09 XBig12= 3.64D-16 2.38D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 424 with 66 vectors. Isotropic polarizability for W= 0.000000 103.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT7341.500S 2025-09-24T12:17:35.000 -24.64763 -24.63530 -24.63517 -24.59787 -24.59047 -24.58984 -19.11210 -18.96274 -18.96236 -18.96164 -10.37427 -10.34782 -10.31905 -10.24334 -10.24146 -7.97618 -5.93887 -5.93840 -5.93835 -1.26470 -1.23380 -1.21353 -1.17698 -1.16903 -1.16606 -1.16547 -1.15016 -1.13745 -1.10284 -1.03036 -0.98290 -0.84869 -0.84627 -0.75101 -0.69878 -0.64881 -0.60300 -0.57674 -0.55741 -0.54997 -0.54419 -0.52598 -0.52387 -0.51378 -0.50080 -0.49587 -0.46464 -0.44919 -0.44416 -0.42559 -0.41356 -0.41022 -0.40952 -0.39937 -0.39570 -0.38938 -0.38181 -0.37368 -0.37216 -0.36113 -0.35518 -0.35105 -0.34889 -0.34576 -0.33773 -0.33346 -0.32551 -0.31577 -0.31296 -0.30942 -0.30495 -0.28791 -0.28378 -0.26698 -0.20216 -0.20108 -0.17153 -0.16925 -0.15784 -0.12313 0.09158 0.10373 0.11242 0.11933 0.13563 0.13793 0.15232 0.15434 0.15842 0.16048 0.16850 0.17192 0.17519 0.18614 0.18826 0.19313 0.19702 0.20592 0.21090 0.21810 0.21905 0.22409 0.22656 0.22971 0.23464 0.23638 0.24630 0.24978 0.25932 0.26270 0.27048 0.27374 0.27736 0.28053 0.28723 0.29653 0.30435 0.30753 0.31435 0.31698 0.32946 0.33230 0.33649 0.34244 0.35285 0.35580 0.36075 0.36257 0.37014 0.37202 0.37426 0.38245 0.38901 0.39316 0.39373 0.39956 0.40550 0.40907 0.41326 0.41498 0.42195 0.42437 0.42655 0.43263 0.43752 0.44235 0.44562 0.44767 0.45742 0.45973 0.46809 0.47280 0.47613 0.47977 0.48453 0.48847 0.49212 0.49585 0.50102 0.50424 0.50692 0.51197 0.52256 0.52463 0.53080 0.53819 0.54814 0.55142 0.55463 0.56493 0.56678 0.57148 0.58821 0.59703 0.60338 0.60784 0.62618 0.63119 0.65245 0.65332 0.67241 0.68450 0.68670 0.70422 0.72022 0.73554 0.74595 0.76640 0.77272 0.78423 0.80721 0.81227 0.82458 0.84996 0.85480 0.87625 0.88494 0.91164 0.94212 0.97205 1.00189 1.01257 1.04125 1.09731 1.10909 1.13372 1.15428 1.17290 1.17753 1.18892 1.19715 1.22522 1.23034 1.26486 1.27448 1.28409 1.29565 1.30858 1.31433 1.32223 1.34461 1.36218 1.36642 1.38259 1.40179 1.42023 1.42816 1.44077 1.45991 1.46310 1.47435 1.48625 1.49978 1.50649 1.50940 1.51328 1.51601 1.52906 1.53177 1.54008 1.54909 1.55082 1.55468 1.56262 1.56868 1.58368 1.59367 1.60261 1.60313 1.61708 1.62403 1.62951 1.63448 1.64417 1.65358 1.65545 1.66872 1.67294 1.68567 1.69638 1.71087 1.71953 1.73386 1.74732 1.77533 1.79175 1.82405 1.83059 1.84581 1.85017 1.87031 1.89022 1.92902 1.94081 1.95939 1.97616 2.00443 2.02590 2.03259 2.04223 2.05808 2.07265 2.09750 2.10022 2.11179 2.12592 2.15729 2.17973 2.20951 2.23402 2.24940 2.25968 2.29451 2.32035 2.33931 2.41696 2.58136 2.83208 2.88382 2.90027 2.91046 2.91504 2.92034 2.95468 2.97073 2.97318 2.98858 2.99262 2.99769 3.00470 3.01934 3.03495 3.04202 3.06498 3.07156 3.10621 3.11611 3.14780 3.16715 3.21087 3.24225 3.30311 3.31062 3.32801 3.36227 3.38915 3.53406 3.55368 3.71437 3.73368 3.75351 3.78075 3.81372 3.81853 3.82106 3.82708 3.83200 3.83984 3.84104 3.84743 3.85214 3.86256 3.86906 3.87176 3.87483 3.88451 3.88839 3.90042 3.90711 3.91539 3.92098 3.92608 3.93225 3.93993 3.96463 3.97918 3.98560 4.00032 4.04664 4.07671 4.09595 4.10584 4.13198 4.16415 4.17696 4.19780 4.22235 4.24718 4.27649 4.28381 4.29561 4.30686 4.31838 4.60893 4.78413 4.81212 4.87644 4.94211 4.99351 5.01141 5.01781 5.04463 5.04603 5.17553 5.18289 5.19655 5.21656 5.22738 5.23563 5.26621 5.29166 5.44918 5.47018 5.49071 5.79107 6.38498 6.38727 6.40395 6.41721 6.43652 6.44998 6.45537 6.46314 6.47020 6.47314 6.48031 6.48845 6.49038 6.49868 6.50077 6.51555 6.52604 6.55214 6.56064 6.57084 6.57858 6.62302 6.65765 6.67475 6.75566 6.78153 6.82277 6.85884 6.87683 6.92563 8.33979 17.51140 17.58436 17.63092 23.55421 23.63381 23.65617 23.66307 23.82122 49.99803 50.02115 50.04910 50.09151 66.82292 66.83482 66.84224 66.86084 66.86682 66.89244 66.89812 66.90051 66.91657 66.93928 189.43490 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 S O O O C C H C C C O F F F F F F F F F F 0.309100 -0.340583 -0.255867 -0.230676 -0.517993 0.231652 0.236581 -0.148561 0.061136 0.439348 0.091406 -0.075794 -0.066933 -0.139774 -0.119341 -0.064504 -0.094173 -0.075863 -0.058720 -0.040749 -0.139693 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 8 9 10 11 12 13 14 15 16 17 18 19 20 21 S O O O C C C C C O F F F F F F F F F F 0.309100 -0.340583 -0.255867 -0.230676 -0.517993 0.468233 -0.148561 0.061136 0.439348 0.091406 -0.075794 -0.066933 -0.139774 -0.119341 -0.064504 -0.094173 -0.075863 -0.058720 -0.040749 -0.139693 -1.00000 101.463 2.985 98.775 -6.002 4.065 111.495 145.287 -2.272 141.119 -3.033 -0.640 143.842 -3.9722 -2.9645 -0.0009 0.0015 0.0016 0.3162 21.3872 29.5710 32.1251 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 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 21.3776 29.5682 32.1246 46.6125 60.5951 78.1261 94.0881 130.2234 160.1490 192.2805 198.0256 213.1522 226.5390 247.0532 264.4081 277.4934 294.1931 304.8544 321.0631 337.3913 340.3861 372.2985 420.3619 446.1117 496.9173 502.9759 522.9209 533.0059 555.9831 582.8458 601.8993 609.5428 630.4142 665.3565 734.7052 777.7318 868.4808 942.2962 957.5445 997.7925 1024.1192 1071.7476 1092.4112 1103.8369 1137.6292 1154.4647 1163.6648 1187.4096 1205.5346 1224.2826 1234.0859 1250.1426 1306.4048 1339.2692 1357.2198 1411.0277 3142.4712 17.7254 15.9796 18.3741 17.1882 17.5393 18.1924 15.8330 16.5230 14.1028 16.3887 16.8985 15.5834 17.9781 17.2655 18.0650 16.2599 18.0396 17.9997 17.7528 16.8681 15.9303 17.7989 16.0944 14.5027 14.4074 16.9619 16.6980 16.5524 14.5489 16.3493 15.1212 19.9245 16.7801 15.0127 15.9714 12.8910 7.1849 10.7998 10.1137 11.3480 10.5984 6.2048 11.4103 13.1874 11.9883 12.9408 13.4697 11.1628 11.1097 16.2380 9.2952 10.2353 11.3214 9.8657 1.3287 1.3802 1.0888 0.0048 0.0082 0.0112 0.0220 0.0379 0.0654 0.0826 0.1651 0.2131 0.3570 0.3904 0.4172 0.5436 0.6209 0.7441 0.7377 0.9199 0.9856 1.0782 1.1313 1.0875 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