Gaussian 16 GINC-G2NODEN7 G1JESUS Title EM64L-G16RevB.01 20-Jun-2024 Gaussian 16 20-Dec-2017 EM64L-G16RevB.01 RB3LYP Gen FOpt #p opt=(Maxcyc=256) freq b3lyp/gen pseudo=cards scrf=(smd,solvent=1,4-dioxane) nosymm cphf=conver=7 int=(NoXCTest,acc2e=11,grid=ultrafine) 284.9832564 0 1 AuxInfo=1/0/N:3,8,2,18,12,13,11,26,25,22,1;21/E:(5,6)(8,9);/CRV:11-1;/rA:26nOCCHHHHCHHCCCHHHHCHHCsNHHFF/rB:;s2;s2;s2;s3;s3;s3;s8;s8;s1s2;s11;s11;s12;s13;s12;s13;s8;s18;s18;s1;s18;s22;s22;s13;s12;/rC:-1.3966,-.188,-1.2099;-1.4419,-.8141,-3.5423;-.3253,.1254,-3.9868;-2.1211,-1.0061,-4.3815;-1.0034,-1.776,-3.2572;.2391,.4263,-3.1001;-.7495,1.0391,-4.4137;.6281,-.5014,-5.0013;.0854,-.8062,-5.9006;1.0787,-1.4042,-4.5809;-2.2478,-.3102,-2.3137;-3.3154,-1.3626,-1.9717;-2.9524,1.0213,-2.6402;-3.8851,-1.0354,-1.0986;-2.2225,1.8092,-2.8376;-2.8334,-2.3101,-1.7202;-3.6135,.9408,-3.5092;1.7455,.4845,-5.3914;1.3175,1.3928,-5.8247;2.3026,.7882,-4.5014;.253,.5804,.7848;2.7012,-.0754,-6.3578;2.3424,.0365,-7.2845;3.5751,.4042,-6.2785;-3.6895,1.4138,-1.5794;-4.1746,-1.5738,-2.9914;/R:/0/N:3,8,2,18,12,13,11,21,26,25,22,1/E:(5,6)(9,10) g16 /aplic/Gaussian/g16b01_iqtc04/g16/l1.exe "/scratch/3191757.1.iqtc04.q/Gau-19283.inp" -scrdir="/scratch/3191757.1.iqtc04.q/" mem=8GB nprocshared=6 #p opt=(Maxcyc=256) freq b3lyp/gen pseudo=cards scrf=(smd,solvent=1,4- 1/6=256,18=20,19=15,26=6,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,27=11,30=1,47=8,70=32201,71=1,72=31,74=-5,75=-5/1,2,3 4//1 5/5=2,38=5,53=31,87=11/2 6/7=2,8=2,9=2,10=2,28=1,87=11/1 7/30=1,87=11/1,2,3,16 1/6=256,18=20,19=15,26=6/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,16=1,17=8,25=1,27=11,30=1,47=8,70=32205,71=1,72=31,74=-5,75=-5,82=7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=31,87=11/2 7/30=1,87=11/1,2,3,16 1/6=256,18=20,19=15,26=6/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1,87=11/1 99/9=1/99 Title 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 16 12 12 1 1 1 1 12 1 1 12 12 12 1 1 1 1 12 1 1 133 14 1 1 19 19 15.9949146 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 132.9054290 14.0030740 1.0078250 1.0078250 18.9984033 18.9984033 0 0 0 1 1 1 1 0 1 1 0 0 0 1 1 1 1 0 1 1 0 2 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /aplic/Gaussian/g16b01_iqtc04/g16/l101.exe) 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 1 1 2 2 2 2 3 3 3 8 8 8 11 11 12 12 12 13 13 13 18 18 18 22 22 11 21 3 4 5 11 6 7 8 9 10 18 12 13 14 16 26 15 17 25 19 20 22 23 24 1.3993 2.7 1.5254 1.0966 1.0949 1.5533 1.0933 1.0941 1.5268 1.0936 1.0931 1.5403 1.5376 1.5415 1.0927 1.0925 1.35 1.0919 1.0948 1.35 1.0936 1.093 1.47 1.0 1.0 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 5 2 2 2 6 6 7 3 3 3 9 9 10 1 1 1 2 2 12 11 11 11 14 14 16 11 11 11 15 15 17 8 8 8 19 19 20 18 18 23 2 2 2 2 2 2 3 3 3 3 3 3 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 18 18 18 18 18 18 22 22 22 4 5 11 5 11 11 6 7 8 7 8 8 9 10 18 10 18 18 2 12 13 12 13 13 14 16 26 16 26 26 15 17 25 17 25 25 19 20 22 20 22 22 23 24 24 109.7679 108.8957 114.2366 107.0629 109.9217 106.6673 108.1228 110.1341 113.4466 106.6658 109.2388 109.0053 110.5439 109.9306 111.0086 106.8965 109.2759 109.085 109.6739 107.8632 111.6948 108.3111 110.4772 108.719 109.561 109.7816 112.397 107.8023 108.5763 108.6055 110.8535 112.3712 109.5261 108.2501 107.2931 108.3847 110.3653 109.9651 113.2246 106.9337 108.0779 108.046 109.4712 109.4712 109.4713 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A46 A47 11 11 1 1 21 21 6 6 -1 -2 175.0563 estimate D2E/DX2|estimate D2E/DX2 169.3269 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 4 4 4 5 5 5 11 11 11 3 3 3 4 4 4 5 5 5 2 2 2 6 6 6 7 7 7 3 3 3 9 9 9 10 10 10 1 1 1 2 2 2 13 13 13 1 1 1 2 2 2 12 12 12 8 8 19 19 20 20 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 18 18 18 18 18 18 3 3 3 3 3 3 3 3 3 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 18 18 18 18 18 18 18 18 18 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 22 22 22 22 22 22 6 7 8 6 7 8 6 7 8 1 12 13 1 12 13 1 12 13 9 10 18 9 10 18 9 10 18 19 20 22 19 20 22 19 20 22 14 16 26 14 16 26 14 16 26 15 17 25 15 17 25 15 17 25 23 24 23 24 23 24 171.0212 54.8286 -67.6561 -72.0699 171.7374 49.2527 47.0441 -69.1486 168.3667 -61.6743 -179.1556 61.8695 174.431 56.9497 -62.0252 58.6907 -58.7906 -177.7654 59.5906 -58.1872 -178.9723 -179.7145 62.5076 -58.2774 -63.5168 178.7053 57.9203 -59.2994 58.437 179.4036 62.8783 -179.3854 -58.4188 179.4177 -62.846 58.1206 60.4667 -57.7365 -178.73 179.1024 60.8992 -60.0943 -60.8174 -179.0206 59.9859 58.1146 179.3916 -60.0886 -64.2523 57.0248 177.5446 177.0208 -61.7022 58.8176 84.3421 -155.6579 -38.2346 81.7654 -153.6128 -33.6128 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. Berny optimization. local minimum Step number 17 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00218 0.00243 0.00255 0.00351 0.00391 0.00414 0.00490 0.01963 0.02738 0.03440 0.03528 0.03765 0.04188 0.04235 0.04699 0.04791 0.04904 0.04918 0.05333 0.05423 0.05458 0.05534 0.06065 0.06416 0.07139 0.08445 0.08523 0.08590 0.08902 0.09566 0.12262 0.12306 0.12693 0.12903 0.15525 0.15610 0.15914 0.15988 0.16104 0.16516 0.17083 0.19079 0.21780 0.21805 0.22068 0.22279 0.23042 0.24566 0.27365 0.28257 0.28663 0.29196 0.29560 0.30009 0.30427 0.34061 0.34266 0.34333 0.34360 0.34379 0.34414 0.34453 0.34470 0.34507 0.34763 0.34994 0.35214 0.38090 0.44008 0.47691 0.47790 0.51133 -2.05139343e-08 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 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 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 2.57672 5.14496 2.89067 2.07172 2.07007 2.94911 2.06677 2.07175 2.89230 2.07428 2.06842 2.88262 2.90960 2.90975 2.06135 2.06051 2.70198 2.05954 2.06306 2.71081 2.08147 2.06793 2.77728 1.91872 1.91717 1.92216 1.89279 2.00461 1.86134 1.93194 1.84355 1.88536 1.92495 1.97268 1.86378 1.91604 1.89796 1.91245 1.91660 1.97847 1.85698 1.89954 1.89576 1.97927 1.86583 1.94657 1.88973 1.88217 1.89827 1.92739 1.90947 1.98676 1.92089 1.85361 1.86385 1.93470 1.98559 1.92312 1.92828 1.83969 1.84476 1.90266 1.90701 1.93904 1.86243 1.97105 1.87920 1.92146 1.93058 1.86129 3.55585 2.33716 2.99233 0.96136 -1.16737 -1.26007 2.99214 0.86341 0.79719 -1.23378 2.92068 -0.97022 -3.03778 1.19422 3.12290 1.05534 -0.99585 1.11465 -0.95291 -3.00409 0.99045 -1.04328 3.11610 3.09657 1.06284 -1.06097 -1.15335 3.09610 0.97230 -0.98717 1.04210 3.11296 1.14568 -3.10824 -1.03737 -3.12259 -1.09333 0.97754 1.05111 -1.06569 3.13412 -3.09376 1.07262 -1.01075 -1.05293 3.11346 1.03008 1.12776 -2.96977 -0.90189 -1.05630 1.12936 -3.08595 -3.10196 -0.91630 1.15158 1.09678 -3.13374 -1.04734 1.00532 -3.09887 -1.04621 -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 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00003 -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 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00005 -0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00003 0.00003 0.00006 0.00003 -0.00003 -0.00010 0.00001 -0.00000 -0.00007 0.00001 0.00001 -0.00003 0.00000 0.00001 0.00006 -0.00004 -0.00001 -0.00005 -0.00008 0.00013 -0.00003 0.00005 -0.00003 -0.00002 0.00000 0.00002 0.00004 -0.00002 -0.00001 -0.00002 0.00000 0.00000 -0.00004 0.00010 -0.00005 0.00000 0.00004 -0.00005 -0.00001 -0.00004 -0.00007 0.00001 0.00007 0.00004 0.00009 -0.00001 -0.00011 -0.00006 -0.00001 0.00010 0.00003 0.00003 0.00002 -0.00002 -0.00003 -0.00002 -0.00001 -0.00004 -0.00000 0.00025 0.00036 -0.00004 -0.00003 -0.00007 -0.00010 -0.00008 -0.00013 0.00003 0.00004 -0.00000 0.00016 0.00006 0.00009 0.00016 0.00006 0.00009 0.00019 0.00009 0.00012 0.00016 0.00017 0.00019 0.00011 0.00012 0.00014 0.00010 0.00011 0.00013 0.00003 0.00004 0.00004 0.00008 0.00008 0.00008 0.00006 0.00007 0.00007 0.00002 0.00004 0.00006 0.00003 0.00004 0.00006 0.00005 0.00006 0.00008 -0.00000 -0.00003 0.00002 0.00006 0.00003 0.00008 0.00006 0.00004 0.00008 0.00031 0.00027 0.00028 0.00024 0.00034 0.00030 -0.00004 0.00004 -0.00000 0.00001 -0.00001 0.00001 0.00002 0.00001 0.00001 -0.00000 0.00001 -0.00003 -0.00002 -0.00008 -0.00003 0.00003 0.00012 -0.00001 0.00000 0.00015 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00006 0.00003 0.00001 0.00007 0.00010 -0.00016 0.00002 -0.00004 0.00002 0.00002 -0.00001 -0.00001 -0.00003 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00003 -0.00009 0.00005 -0.00001 -0.00003 0.00005 0.00001 0.00004 0.00009 -0.00002 -0.00007 -0.00006 -0.00008 0.00003 0.00009 0.00009 -0.00002 -0.00012 -0.00003 -0.00002 -0.00002 0.00002 0.00004 0.00001 0.00003 0.00005 0.00002 -0.00000 -0.00008 0.00008 0.00007 0.00009 0.00014 0.00013 0.00016 -0.00002 -0.00004 -0.00001 0.00004 0.00014 0.00010 0.00002 0.00012 0.00008 -0.00002 0.00008 0.00004 -0.00014 -0.00015 -0.00015 -0.00011 -0.00011 -0.00012 -0.00009 -0.00010 -0.00011 -0.00007 -0.00007 -0.00009 -0.00010 -0.00010 -0.00012 -0.00009 -0.00009 -0.00011 0.00009 0.00009 0.00007 0.00007 0.00006 0.00004 0.00005 0.00004 0.00003 0.00008 0.00017 0.00010 0.00004 0.00012 0.00006 0.00004 0.00013 0.00006 -0.00004 0.00004 -0.00002 0.00006 -0.00008 0.00000 -0.00003 0.00008 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00002 -0.00000 0.00000 0.00002 -0.00000 -0.00000 0.00008 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00002 -0.00003 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00002 -0.00000 -0.00001 -0.00002 0.00001 0.00002 -0.00002 0.00003 -0.00002 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00002 0.00001 0.00002 0.00025 0.00028 0.00004 0.00004 0.00002 0.00005 0.00005 0.00003 0.00001 0.00001 -0.00001 0.00020 0.00020 0.00019 0.00018 0.00018 0.00017 0.00017 0.00017 0.00016 0.00002 0.00002 0.00004 0.00001 0.00001 0.00002 0.00001 0.00001 0.00002 -0.00003 -0.00003 -0.00005 -0.00002 -0.00002 -0.00004 -0.00003 -0.00003 -0.00004 0.00012 0.00012 0.00013 0.00010 0.00010 0.00011 0.00010 0.00011 0.00011 0.00008 0.00014 0.00012 0.00010 0.00016 0.00014 0.00011 0.00016 0.00014 0.00027 0.00031 0.00026 0.00030 0.00026 0.00031 2.57670 5.14504 2.89067 2.07172 2.07007 2.94912 2.06678 2.07176 2.89230 2.07428 2.06841 2.88262 2.90960 2.90973 2.06135 2.06051 2.70200 2.05953 2.06306 2.71089 2.08147 2.06793 2.77727 1.91871 1.91716 1.92216 1.89278 2.00461 1.86135 1.93196 1.84352 1.88535 1.92496 1.97267 1.86378 1.91603 1.89797 1.91246 1.91660 1.97847 1.85697 1.89955 1.89575 1.97925 1.86584 1.94657 1.88972 1.88217 1.89828 1.92739 1.90948 1.98679 1.92089 1.85360 1.86383 1.93470 1.98560 1.92310 1.92831 1.83967 1.84475 1.90266 1.90701 1.93904 1.86243 1.97106 1.87918 1.92148 1.93059 1.86131 3.55610 2.33744 2.99237 0.96140 -1.16735 -1.26003 2.99218 0.86344 0.79720 -1.23378 2.92067 -0.97003 -3.03759 1.19441 3.12308 1.05552 -0.99567 1.11482 -0.95274 -3.00393 0.99047 -1.04326 3.11614 3.09658 1.06285 -1.06095 -1.15334 3.09611 0.97232 -0.98720 1.04206 3.11291 1.14566 -3.10826 -1.03741 -3.12262 -1.09335 0.97750 1.05122 -1.06557 3.13424 -3.09367 1.07273 -1.01064 -1.05283 3.11356 1.03019 1.12784 -2.96963 -0.90177 -1.05620 1.12951 -3.08581 -3.10185 -0.91614 1.15172 1.09705 -3.13343 -1.04708 1.00563 -3.09861 -1.04590 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000004 0.000590 0.000173 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.505001e-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 1 1 2 2 2 2 3 3 3 8 8 8 11 11 12 12 12 13 13 13 18 18 18 22 22 11 21 3 4 5 11 6 7 8 9 10 18 12 13 14 16 26 15 17 25 19 20 22 23 24 1.3635 2.7226 1.5297 1.0963 1.0954 1.5606 1.0937 1.0963 1.5305 1.0977 1.0946 1.5254 1.5397 1.5398 1.0908 1.0904 1.4298 1.0899 1.0917 1.4345 1.1015 1.0943 1.4697 1.0153 1.0145 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 5 2 2 2 6 6 7 3 3 3 9 9 10 1 1 1 2 2 12 11 11 11 14 14 16 11 11 11 15 15 17 8 8 8 19 19 20 18 18 23 2 2 2 2 2 2 3 3 3 3 3 3 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 18 18 18 18 18 18 22 22 22 4 5 11 5 11 11 6 7 8 7 8 8 9 10 18 10 18 18 2 12 13 12 13 13 14 16 26 16 26 26 15 17 25 17 25 25 19 20 22 20 22 22 23 24 24 110.1316 108.4488 114.8556 106.6468 110.6919 105.6277 108.0231 110.2916 113.026 106.7866 109.7808 108.7453 109.5754 109.8132 113.358 106.397 108.8355 108.6188 113.4035 106.904 111.5301 108.2738 107.8402 108.7631 110.4312 109.4048 113.8331 110.0589 106.204 106.7905 110.85 113.7658 110.1869 110.4825 105.4066 105.6969 109.0142 109.2634 111.0987 106.7091 112.933 107.6702 110.0915 110.614 106.6439 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A46 11 1 21 6 -1 203.7349 -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 4 4 4 5 5 5 11 11 11 3 3 3 4 4 4 5 5 5 2 2 2 6 6 6 7 7 7 3 3 3 9 9 9 10 10 10 1 1 1 2 2 2 13 13 13 1 1 1 2 2 2 12 12 12 8 8 19 19 20 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 18 18 18 18 18 3 3 3 3 3 3 3 3 3 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 18 18 18 18 18 18 18 18 18 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 22 22 22 22 22 6 7 8 6 7 8 6 7 8 1 12 13 1 12 13 1 12 13 9 10 18 9 10 18 9 10 18 19 20 22 19 20 22 19 20 22 14 16 26 14 16 26 14 16 26 15 17 25 15 17 25 15 17 25 23 24 23 24 23 171.4481 55.0818 -66.8852 -72.197 171.4368 49.4697 45.6757 -70.6905 167.3424 -55.5896 -174.052 68.4237 178.929 60.4666 -57.0577 63.8648 -54.5976 -172.1219 56.7487 -59.7755 178.5395 177.4204 60.8962 -60.7889 -66.0821 177.3937 55.7086 -56.5605 59.7077 178.3597 65.6428 -178.089 -59.4371 -178.9112 -62.6431 56.0089 60.224 -61.0596 179.5718 -177.2596 61.4568 -57.9118 -60.3286 178.3879 59.0192 64.616 -170.1551 -51.6743 -60.5214 64.7075 -176.8117 -177.7291 -52.5002 65.9806 62.841 -179.5501 -60.0082 57.6007 -177.5523 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 (5D, 7F) 2 3 8 11 12 13 18 22 1 25 26 4 5 6 7 9 10 14 15 16 17 19 20 23 24 TZVP 21 Def2SVP P 1 1.00 3.3986441258e-03 1.0000000000e+00 1 8 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 1 No pseudopotential on this center. 5 1 No pseudopotential on this center. 6 1 No pseudopotential on this center. 7 1 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 6 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 6 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 55 9 F and up 2 3.1232690 -28.88430900 0.00000000 S - F 2 2 2 4.0797500 2.4174060 3.1232690 84.54773000 16.65417300 28.88430900 0.00000000 0.00000000 0.00000000 P - F 2 2 2 5.5140800 2.1603160 3.1232690 157.04905900 26.42330700 28.88430900 0.00000000 0.00000000 0.00000000 D - F 2 2 2 1.8074100 0.8581820 3.1232690 13.17275300 3.34283300 28.88430900 0.00000000 0.00000000 0.00000000 22 7 No pseudopotential on this center. 23 1 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 9 No pseudopotential on this center. 26 9 No pseudopotential on this center. 0.10000e-02 0.10000e-05 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 26 26 26 1.00e+00 60 F PCM SMD-Coulomb. Total charges None On-the-fly selection 1,4-Dioxane 2.209900 2.023222 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 0 284.9832564 AuxInfo=1/0/N:3,8,2,18,12,13,11,26,25,22,1;21/E:(5,6)(8,9);/CRV:11-1;/rA:26nOCCHHHHCHHCCCHHHHCHHCsNHHFF/rB:;s2;s2;s2;s3;s3;s3;s8;s8;s1s2;s11;s11;s12;s13;s12;s13;s8;s18;s18;s1;s18;s22;s22;s13;s12;/rC:-1.3966,-.1879,-1.2099;-1.4419,-.8141,-3.5423;-.3253,.1254,-3.9868;-2.1211,-1.0061,-4.3815;-1.0034,-1.776,-3.2572;.2391,.4263,-3.1001;-.7495,1.0391,-4.4137;.6281,-.5014,-5.0013;.0854,-.8061,-5.9006;1.0787,-1.4042,-4.5809;-2.2478,-.3102,-2.3137;-3.3155,-1.3626,-1.9717;-2.9524,1.0213,-2.6402;-3.8851,-1.0354,-1.0986;-2.2225,1.8092,-2.8376;-2.8334,-2.3101,-1.7202;-3.6135,.9408,-3.5092;1.7455,.4845,-5.3913;1.3175,1.3928,-5.8247;2.3026,.7882,-4.5014;.253,.5804,.7848;2.7012,-.0754,-6.3578;2.3424,.0365,-7.2845;3.5751,.4042,-6.2785;-3.6895,1.4138,-1.5794;-4.1747,-1.5738,-2.9914;/R:/0/N:3,8,2,18,12,13,11,21,26,25,22,1/E:(5,6)(9,10) 0.000000 2.415412 0.000000 2.992849 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2.183313 3.464690 1.091949 3.725583 0.000000 2.613120 2.737627 4.166491 3.048041 2.448781 4.339626 4.776470 5.100909 5.315749 4.930379 2.166746 1.092478 3.458216 1.765608 4.311637 0.000000 3.387583 2.792249 3.421250 2.603589 3.775875 3.908244 3.004965 4.721978 4.738376 5.353892 2.204420 2.785392 1.094839 3.128978 1.771950 3.791832 0.000000 5.273483 3.906968 2.527832 4.265199 4.149799 2.742662 2.736509 1.540327 2.163531 2.160715 5.103886 6.381088 5.470565 7.241648 4.901163 6.500255 5.698154 0.000000 5.582229 4.206356 2.771798 4.434085 4.692521 3.085456 2.527541 2.177391 2.521722 3.070402 5.285661 6.625785 5.339530 7.436324 4.650532 6.912891 5.466234 1.093611 0.000000 5.046870 4.184271 2.758636 4.775243 4.364978 2.520403 3.063674 2.171883 3.068520 2.512215 5.167056 6.525897 5.579710 7.293309 4.928178 6.611590 6.000612 1.093035 1.756997 0.000000 2.700000 4.851831 4.827963 5.902843 4.844448 3.887990 5.314096 5.898288 6.829680 5.780201 4.080154 4.909900 4.711624 4.825127 4.556254 4.914814 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-520.4725 -112.0957 -133.9987 -369.3854 -564.1949 -611.7075 -1620.2295 -1218.8020 -206.9278 -87.7985 70.3678 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 0 284.9832564 AuxInfo=1/0/N:3,8,2,18,12,13,11,26,25,22,1;21/E:(5,6)(8,9);/CRV:11-1;/rA:26nOCCHHHHCHHCCCHHHHCHHCs2NHHF2F/rB:;s2;s2;s2;s3;s3;s3;s8;s8;s1s2;s11;s11;s12;s13;s12;s13;s8;s18;s18;s1;s18;s22;s22;s13s21;s12;/rC:-1.2853,-.3146,-1.1843;-1.3874,-.7417,-3.5911;-.1968,.1479,-3.9532;-2.0972,-.7803,-4.4256;-1.0233,-1.764,-3.4412;.4081,.2868,-3.0527;-.5439,1.1422,-4.2579;.6679,-.4358,-5.0731;.0476,-.6168,-5.9603;1.0623,-1.4101,-4.7677;-2.1151,-.3561,-2.2655;-3.1812,-1.4272,-1.9708;-2.8192,.9948,-2.4897;-3.7457,-1.1662,-1.0747;-2.0971,1.7716,-2.741;-2.6959,-2.3946,-1.8386;-3.6153,.9576,-3.2357;1.8373,.462,-5.4646;1.449,1.4512,-5.7544;2.4795,.6193,-4.5925;-1.457,1.0386,1.1719;2.6552,-.1621,-6.5141;2.1038,-.2882,-7.3573;3.4346,.4376,-6.7635;-3.4448,1.4344,-1.276;-4.1436,-1.5874,-3.0161;/R:/0/N:3,8,2,18,12,13,11,21,26,25,22,1/CRV:8.2,10.2 0.000000 2.446465 0.000000 3.010875 1.529679 0.000000 3.373731 1.096305 2.167065 0.000000 2.694971 1.095432 2.144863 1.757816 0.000000 2.592296 2.138063 1.093687 3.049617 2.530926 0.000000 3.481220 2.169107 1.096325 2.477192 3.056530 1.758027 0.000000 4.353394 2.552253 1.530537 2.860707 2.699479 2.161407 2.150102 0.000000 4.967718 2.772736 2.161753 2.642356 2.967938 3.066128 2.518353 1.097664 0.000000 4.421811 2.798600 2.162469 3.239780 2.496940 2.499821 3.058435 1.094558 1.755348 0.000000 1.363544 1.560602 2.604275 2.201460 2.134595 2.720215 2.946725 3.953993 4.289182 4.179513 0.000000 2.334697 2.512567 3.913737 2.760384 2.632853 4.122040 4.334483 5.042067 5.195952 5.082362 1.539692 0.000000 2.402329 2.505743 3.120235 2.724015 3.426587 3.351608 2.885315 4.569487 4.781332 5.102858 1.539774 2.503339 0.000000 2.605893 3.474804 4.754722 3.754401 3.656401 4.824689 5.070802 6.000051 6.209712 6.067558 2.175575 1.090821 2.744247 0.000000 2.726569 2.746437 2.777918 3.057772 3.760754 2.928740 2.260448 4.237487 4.546244 4.920637 2.180199 3.464190 1.089859 3.758316 0.000000 2.596925 2.741455 4.145030 3.107654 2.400759 4.277677 4.795096 5.061020 5.260801 4.865509 2.162204 1.090375 3.453642 1.787374 4.304638 0.000000 3.354932 2.824518 3.585634 2.596338 3.764008 4.083061 3.242305 4.864538 4.829025 5.462019 2.217579 2.734187 1.091724 3.032756 1.792301 3.746316 0.000000 5.354883 3.918882 2.553575 4.254789 4.151182 2.809067 2.754829 1.525417 2.147772 2.142685 5.150286 6.400099 5.551297 7.286480 4.961124 6.469794 5.911452 0.000000 5.610739 4.187331 2.766167 4.395508 4.669082 3.120710 2.511336 2.152894 2.506583 3.051221 5.304890 6.636230 5.392961 7.465640 4.664594 6.877786 5.677606 1.101468 0.000000 5.163518 4.219907 2.791681 4.788789 4.390333 2.602401 3.086481 2.150769 3.051709 2.481437 5.241847 6.565431 5.713014 7.369961 5.069618 6.591824 6.253178 1.094301 1.761768 0.000000 2.722594 5.085300 5.352389 5.920365 5.415117 4.678748 5.507053 6.759341 7.474835 6.900917 3.767512 4.350856 3.906982 3.891845 4.032065 4.731242 4.908354 7.431566 7.522588 6.992905 0.000000 6.630049 5.022190 3.845571 5.227734 5.053718 4.151229 4.126260 2.469993 2.704298 2.672932 6.390964 7.503702 6.892262 8.459747 6.368679 7.448400 7.163912 1.469674 2.152839 2.081772 8.799244 0.000000 7.042162 5.155392 4.131674 5.146348 5.224185 4.662164 4.319988 2.702067 2.507480 3.008155 6.612869 7.631664 7.040960 8.628938 6.572695 7.611163 7.158766 2.053309 2.454220 2.933990 9.337375 1.015343 0.000000 7.346491 5.891209 4.600979 6.127764 5.979749 4.790939 4.754278 3.357819 3.637130 3.608987 7.187601 8.379506 7.595111 9.300099 6.968507 8.358168 7.900480 2.058903 2.447082 2.378744 9.341317 1.014521 1.627960 0.000000 2.780429 3.785287 4.401386 4.079397 4.558688 4.395268 4.170453 5.901706 6.192562 6.371658 2.439905 2.956573 1.434499 2.625700 2.018977 3.941950 2.024117 6.811112 6.633736 6.838224 3.178048 8.197400 8.410519 8.856260 0.000000 3.625609 2.939857 4.412106 2.612691 3.154051 4.922592 4.685130 5.357995 5.213128 5.495565 2.488813 1.429828 2.949482 2.026027 3.942929 2.033239 2.608548 6.779899 6.928841 7.156812 5.626102 7.777634 7.717766 8.693272 3.556394 0.000000 0.6596835 0.2117944 0.1729197 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-11. Defaulting to unpruned grid for atomic number 55. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 327 327 327 327 327 MxSgAt= 26 MxSgA2= 26. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-11. Defaulting to unpruned grid for atomic number 55. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 327 327 327 327 327 MxSgAt= 26 MxSgA2= 26. 1 3.45712896e+00 1.68094480e+00 3.18513201e+00 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 8 6 6 1 1 1 1 6 1 1 6 6 6 1 1 1 1 6 1 1 55 7 1 1 9 9 -0.011167733 0.002919957 -0.007553360 -0.005906869 0.003455809 -0.003038772 -0.000730451 -0.002157014 -0.000714307 0.000943125 -0.000784667 -0.001490581 -0.000847285 0.000186695 0.000915560 -0.000112288 0.000130293 0.000796982 -0.000200261 0.000863239 -0.000691847 0.006921646 0.009553175 -0.000521278 -0.000551662 -0.000454584 -0.001120150 0.001213377 -0.000500849 -0.000477302 0.022217031 -0.004783752 0.013829856 0.026307124 0.009058379 0.033541025 0.022994351 -0.013569619 -0.026797138 -0.000541977 0.001041531 0.000358251 0.002758065 -0.000983549 -0.000196603 0.002632971 -0.000365823 -0.001069476 -0.001692371 -0.001076580 -0.000432946 -0.001151726 -0.003453265 -0.005110055 -0.006616745 0.003882254 0.005283200 -0.000872600 -0.001415049 0.001240909 -0.003128837 -0.001488583 -0.002569602 -0.004710291 -0.012076393 0.014624276 -0.000248029 0.000644939 -0.011759768 0.009768295 0.005222477 -0.004149409 -0.025634443 0.015342821 0.031039708 -0.031642416 -0.009191843 -0.033937172 0.033937172 0.010957908 (Enter /aplic/Gaussian/g16b01_iqtc04/g16/l716.exe) Closed 1 1 1 -625.271462489265 -625.271464206678 -0.000001717414 -625.271464210964 -0.000000004286 -625.271464229643 -0.000000018679 -625.271464229936 -0.000000000292 -625.271464230051 -0.000000000116 -625.271464230057 -0.000000000006 -625.271464230 7 6.079719402541e+02 -2.951174969711e+03 9.744478379595e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1073741824 LenX= 1073515411 LenY= 1073404081 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /aplic/Gaussian/g16b01_iqtc04/g16/l716.exe) PT19595.500S Thu Jun 20 11:16:05 2024 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 O C C H H H H C H H C C C H H H H C H H Cs N H H F F -0.690821 -0.236281 -0.261504 0.102012 0.089676 0.089025 0.099280 -0.119297 0.097087 0.103260 0.225764 -0.067723 -0.079209 0.113820 0.103483 0.099831 0.099135 -0.291998 0.112809 0.107973 0.824527 -0.434123 0.208517 0.210834 -0.251170 -0.254909 -0.00000 -10.20501 -10.18317 -10.17730 -10.14542 -10.14031 -10.13302 -1.16633 -1.15232 -1.02904 -0.90266 -0.86984 -0.76966 -0.72342 -0.67820 -0.66604 -0.60530 -0.56624 -0.52310 -0.50842 -0.50750 -0.50185 -0.48173 -0.47281 -0.46734 -0.46376 -0.45481 -0.45387 -0.42794 -0.42018 -0.40666 -0.39343 -0.36585 -0.35538 -0.34758 -0.33968 -0.32786 -0.32086 -0.31567 -0.30044 -0.29779 -0.29596 -0.23233 -0.18042 -0.17767 -0.02722 -0.00229 0.00001 0.00059 0.01676 0.01847 0.01993 0.03053 0.04364 0.04486 0.04934 0.05205 0.05396 0.06706 0.07835 0.08936 0.09556 0.10307 0.11061 0.11450 0.12731 0.13580 0.13915 0.14886 0.15304 0.15927 0.16760 0.17124 0.17407 0.17622 0.18069 0.18607 0.18930 0.19707 0.20022 0.20076 0.20834 0.23219 0.23574 0.24618 0.25821 0.27747 0.28341 0.29674 0.30096 0.30591 0.31227 0.31721 0.32336 0.32829 0.33458 0.35679 0.35855 0.37476 0.38330 0.39124 0.40019 0.41189 0.41683 0.42466 0.42761 0.43675 0.44171 0.45399 0.46302 0.46472 0.46997 0.47430 0.48216 0.48520 0.49730 0.50106 0.50963 0.51275 0.52042 0.52530 0.53523 0.54282 0.55120 0.56021 0.56607 0.57676 0.58987 0.60233 0.61881 0.62355 0.63343 0.64241 0.66903 0.68617 0.69488 0.71551 0.73738 0.74909 0.75764 0.77760 0.78752 0.84064 0.85393 0.88027 0.94048 1.02736 1.08996 1.11709 1.17627 1.21475 1.23424 1.24492 1.26077 1.26326 1.30764 1.31084 1.32050 1.32316 1.33053 1.34293 1.34981 1.35977 1.37459 1.38800 1.40174 1.40625 1.41615 1.42818 1.44527 1.46118 1.47552 1.49277 1.50755 1.51853 1.52674 1.55090 1.56532 1.58592 1.60546 1.62712 1.64531 1.65300 1.66236 1.68492 1.69805 1.70838 1.73532 1.73979 1.74833 1.76378 1.77847 1.80208 1.80843 1.81551 1.83032 1.83814 1.84893 1.86037 1.87162 1.88405 1.88845 1.89830 1.91134 1.91622 1.93630 1.94948 1.96338 1.96700 1.98944 1.99465 2.02133 2.03806 2.07991 2.09111 2.10552 2.14269 2.15177 2.17443 2.18922 2.20000 2.23331 2.26013 2.26585 2.27878 2.29754 2.33323 2.38116 2.40769 2.42125 2.44989 2.46394 2.50081 2.53038 2.53953 2.54990 2.57687 2.58887 2.59433 2.60481 2.61654 2.63150 2.64970 2.65968 2.66979 2.69179 2.69601 2.70058 2.72211 2.73725 2.74844 2.75796 2.77490 2.78322 2.81889 2.83616 2.85496 2.86546 2.88269 2.91612 2.92436 2.93048 3.02045 3.03841 3.05561 3.10678 3.12495 3.14178 3.14657 3.15741 3.17071 3.18693 3.20103 3.21662 3.24372 3.28083 3.28852 3.31750 3.32512 3.34147 3.35031 3.36260 3.37494 3.38222 3.38808 3.41043 3.41983 3.43820 3.46416 3.48091 3.49682 3.52031 3.55261 3.57258 3.59997 3.62582 3.68522 3.83337 3.96485 4.01834 4.05102 4.26337 4.41953 4.43780 19.62467 21.95891 21.97484 22.00994 22.06569 22.13038 22.16357 22.20319 31.73629 43.87617 56.98401 57.01414 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 O C C H H H H C H H C C C H H H H C H H Cs N H H F F -0.680348 -0.239643 -0.241007 0.108449 0.097200 0.113843 0.087687 -0.201501 0.092908 0.112072 0.232805 -0.063709 -0.082120 0.111015 0.123952 0.121006 0.117506 -0.189822 0.094978 0.109501 0.825649 -0.442349 0.202318 0.204628 -0.314557 -0.300461 -0.00000 7.27726611e-01 2.40033765e+00 3.55524224e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8497 6.1010 9.0365 11.0591 -108.3787 -88.2818 -85.1216 -3.2469 -17.8466 -9.1919 -14.4513 5.6455 8.8058 -3.2469 -17.8466 -9.1919 399.0695 -14.4888 605.7386 108.6197 29.2172 297.6858 123.5994 70.2130 239.4113 -13.3871 -3180.7306 -596.2993 -5687.9866 -56.4215 -325.3453 -34.0367 -193.9392 -224.8018 -572.0822 -635.3248 -1696.2262 -1251.2760 -245.3387 -37.0305 75.8369 0 -625.2714642 6.034E-9 7.256E-6 -10.7441995,4.1973162,6.5468833,-2.4139611,-13.2685177,-6.8339219 C01 [X(C7H14Cs1F2N1O1)] 0.7277266 2.4003376 3.5552422 0.000000666 0.000003108 -0.000006305 -0.000000953 -0.000001186 -0.000007964 -0.000002689 -0.000000156 -0.000000194 0.000001892 0.000005640 -0.000001912 -0.000002552 0.000000998 0.000004375 0.000002314 -0.000004161 0.000000200 0.000000743 0.000001767 -0.000000654 0.000000177 -0.000002301 -0.000003660 -0.000003324 -0.000000373 -0.000000219 -0.000002054 -0.000001354 -0.000002001 -0.000005443 0.000010716 0.000014191 -0.000001196 0.000005819 -0.000006468 0.000019709 -0.000019590 -0.000031556 0.000001405 0.000002032 0.000002892 0.000005095 0.000001004 0.000004943 -0.000000331 -0.000001114 0.000001423 0.000000474 0.000003626 0.000005231 -0.000001097 0.000002957 -0.000000225 0.000000165 -0.000003651 -0.000000048 0.000000490 -0.000004619 -0.000003791 0.000005940 -0.000002563 0.000003754 -0.000002132 -0.000000757 -0.000004615 -0.000001791 -0.000001204 -0.000000287 -0.000001645 -0.000005880 -0.000001206 -0.000010233 0.000012680 0.000032901 -0.000003629 -0.000001437 0.000001193 284.9832564 AuxInfo=1/0/N:3,8,2,18,12,13,11,26,25,22,1;21/E:(5,6)(8,9);/CRV:11-1;/rA:26nOCCHHHHCHHCCCHHHHCHHCs2NHHF2F/rB:;s2;s2;s2;s3;s3;s3;s8;s8;s1s2;s11;s11;s12;s13;s12;s13;s8;s18;s18;s1;s18;s22;s22;s13s21;s12;/rC:-1.2853,-.3146,-1.1843;-1.3874,-.7417,-3.5911;-.1968,.1479,-3.9532;-2.0972,-.7803,-4.4256;-1.0233,-1.764,-3.4412;.4081,.2868,-3.0527;-.5439,1.1422,-4.2579;.6679,-.4358,-5.0731;.0476,-.6168,-5.9603;1.0623,-1.4101,-4.7677;-2.1151,-.3561,-2.2655;-3.1812,-1.4272,-1.9708;-2.8192,.9948,-2.4897;-3.7457,-1.1662,-1.0747;-2.0971,1.7716,-2.741;-2.6959,-2.3946,-1.8386;-3.6153,.9576,-3.2357;1.8373,.462,-5.4646;1.449,1.4512,-5.7544;2.4795,.6193,-4.5925;-1.457,1.0386,1.1719;2.6552,-.1621,-6.5141;2.1038,-.2882,-7.3573;3.4346,.4376,-6.7635;-3.4448,1.4344,-1.276;-4.1436,-1.5874,-3.0161;/R:/0/N:3,8,2,18,12,13,11,21,26,25,22,1/CRV:8.2,10.2 Gaussian 16 GINC-G2NODEN7 G1JESUS Title EM64L-G16RevB.01 RB3LYP Gen Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/ChkBas 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 0 284.9832564 AuxInfo=1/0/N:3,8,2,18,12,13,11,26,25,22,1;21/E:(5,6)(8,9);/CRV:11-1;/rA:26nOCCHHHHCHHCCCHHHHCHHCs2NHHF2F/rB:;s2;s2;s2;s3;s3;s3;s8;s8;s1s2;s11;s11;s12;s13;s12;s13;s8;s18;s18;s1;s18;s22;s22;s13s21;s12;/rC:-1.2853,-.3146,-1.1843;-1.3874,-.7417,-3.5911;-.1968,.1479,-3.9532;-2.0972,-.7803,-4.4256;-1.0233,-1.764,-3.4412;.4081,.2868,-3.0527;-.5439,1.1422,-4.2579;.6679,-.4358,-5.0731;.0476,-.6168,-5.9603;1.0623,-1.4101,-4.7677;-2.1151,-.3561,-2.2655;-3.1812,-1.4272,-1.9708;-2.8192,.9948,-2.4897;-3.7457,-1.1662,-1.0747;-2.0971,1.7716,-2.741;-2.6959,-2.3946,-1.8386;-3.6153,.9576,-3.2357;1.8373,.462,-5.4646;1.449,1.4512,-5.7544;2.4795,.6193,-4.5925;-1.457,1.0386,1.1719;2.6552,-.1621,-6.5141;2.1038,-.2882,-7.3573;3.4346,.4376,-6.7635;-3.4448,1.4344,-1.276;-4.1436,-1.5874,-3.0161;/R:/0/N:3,8,2,18,12,13,11,21,26,25,22,1/CRV:8.2,10.2 Title Redundant internal coordinates found in file. (old form). 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 16 12 12 1 1 1 1 12 1 1 12 12 12 1 1 1 1 12 1 1 133 14 1 1 19 19 15.9949146 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 132.9054290 14.0030740 1.0078250 1.0078250 18.9984033 18.9984033 0 0 0 1 1 1 1 0 1 1 0 0 0 1 1 1 1 0 1 1 0 2 1 1 1 1 5.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 0.0000000 4.5500000 1.0000000 1.0000000 6.7500000 6.7500000 (Enter /aplic/Gaussian/g16b01_iqtc04/g16/l101.exe) Structure from the checkpoint file: "/scratch/3191757.1.iqtc04.q/Gau-19284.chk" 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 1 1 2 2 2 2 3 3 3 8 8 8 11 11 12 12 12 13 13 13 18 18 18 22 22 11 21 3 4 5 11 6 7 8 9 10 18 12 13 14 16 26 15 17 25 19 20 22 23 24 1.3635 2.7226 1.5297 1.0963 1.0954 1.5606 1.0937 1.0963 1.5305 1.0977 1.0946 1.5254 1.5397 1.5398 1.0908 1.0904 1.4298 1.0899 1.0917 1.4345 1.1015 1.0943 1.4697 1.0153 1.0145 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 3 4 4 5 2 2 2 6 6 7 3 3 3 9 9 10 1 1 1 2 2 12 11 11 11 14 14 16 11 11 11 15 15 17 8 8 8 19 19 20 18 18 23 2 2 2 2 2 2 3 3 3 3 3 3 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 18 18 18 18 18 18 22 22 22 4 5 11 5 11 11 6 7 8 7 8 8 9 10 18 10 18 18 2 12 13 12 13 13 14 16 26 16 26 26 15 17 25 17 25 25 19 20 22 20 22 22 23 24 24 110.1316 108.4488 114.8556 106.6468 110.6919 105.6277 108.0231 110.2916 113.026 106.7866 109.7808 108.7453 109.5754 109.8132 113.358 106.397 108.8355 108.6188 113.4035 106.904 111.5301 108.2738 107.8402 108.7631 110.4312 109.4048 113.8331 110.0589 106.204 106.7905 110.85 113.7658 110.1869 110.4825 105.4066 105.6969 109.0142 109.2634 111.0987 106.7091 112.933 107.6702 110.0915 110.614 106.6439 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A46 A47 11 11 1 1 21 21 6 6 -1 -2 203.7349 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 133.9094 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 4 4 4 5 5 5 11 11 11 3 3 3 4 4 4 5 5 5 2 2 2 6 6 6 7 7 7 3 3 3 9 9 9 10 10 10 1 1 1 2 2 2 13 13 13 1 1 1 2 2 2 12 12 12 8 8 19 19 20 20 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 18 18 18 18 18 18 3 3 3 3 3 3 3 3 3 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 18 18 18 18 18 18 18 18 18 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 22 22 22 22 22 22 6 7 8 6 7 8 6 7 8 1 12 13 1 12 13 1 12 13 9 10 18 9 10 18 9 10 18 19 20 22 19 20 22 19 20 22 14 16 26 14 16 26 14 16 26 15 17 25 15 17 25 15 17 25 23 24 23 24 23 24 171.4481 55.0818 -66.8852 -72.197 171.4368 49.4697 45.6757 -70.6905 167.3424 -55.5896 -174.052 68.4237 178.929 60.4666 -57.0577 63.8648 -54.5976 -172.1219 56.7487 -59.7755 178.5395 177.4204 60.8962 -60.7889 -66.0821 177.3937 55.7086 -56.5605 59.7077 178.3597 65.6428 -178.089 -59.4371 -178.9112 -62.6431 56.0089 60.224 -61.0596 179.5718 -177.2596 61.4568 -57.9118 -60.3286 178.3879 59.0192 64.616 -170.1551 -51.6743 -60.5214 64.7075 -176.8117 -177.7291 -52.5002 65.9806 62.841 -179.5501 -60.0082 57.6007 -177.5523 -59.9433 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00169 0.00192 0.00232 0.00281 0.00341 0.00516 0.00541 0.02032 0.02849 0.03052 0.03389 0.03613 0.03819 0.03855 0.03891 0.04052 0.04423 0.04570 0.04861 0.04977 0.05023 0.05542 0.06688 0.06932 0.07091 0.07164 0.07342 0.07762 0.08236 0.08322 0.09595 0.11036 0.12192 0.12536 0.12777 0.13079 0.13576 0.14010 0.14639 0.15985 0.16154 0.16997 0.18549 0.19066 0.20982 0.21756 0.23780 0.24046 0.25482 0.26150 0.27396 0.28322 0.28441 0.28728 0.29670 0.30147 0.30944 0.31902 0.32155 0.32378 0.32552 0.32987 0.33207 0.33572 0.33685 0.33760 0.34667 0.34799 0.35326 0.43602 0.44183 0.44473 Angle between quadratic step and forces= 72.63 degrees. 1 2 0.00026067 0.00000005 0.00000003 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 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 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 2.57672 5.14496 2.89067 2.07172 2.07007 2.94911 2.06677 2.07175 2.89230 2.07428 2.06842 2.88262 2.90960 2.90975 2.06135 2.06051 2.70198 2.05954 2.06306 2.71081 2.08147 2.06793 2.77728 1.91872 1.91717 1.92216 1.89279 2.00461 1.86134 1.93194 1.84355 1.88536 1.92495 1.97268 1.86378 1.91604 1.89796 1.91245 1.91660 1.97847 1.85698 1.89954 1.89576 1.97927 1.86583 1.94657 1.88973 1.88217 1.89827 1.92739 1.90947 1.98676 1.92089 1.85361 1.86385 1.93470 1.98559 1.92312 1.92828 1.83969 1.84476 1.90266 1.90701 1.93904 1.86243 1.97105 1.87920 1.92146 1.93058 1.86129 3.55585 2.33716 2.99233 0.96136 -1.16737 -1.26007 2.99214 0.86341 0.79719 -1.23378 2.92068 -0.97022 -3.03778 1.19422 3.12290 1.05534 -0.99585 1.11465 -0.95291 -3.00409 0.99045 -1.04328 3.11610 3.09657 1.06284 -1.06097 -1.15335 3.09610 0.97230 -0.98717 1.04210 3.11296 1.14568 -3.10824 -1.03737 -3.12259 -1.09333 0.97754 1.05111 -1.06569 3.13412 -3.09376 1.07262 -1.01075 -1.05293 3.11346 1.03008 1.12776 -2.96977 -0.90189 -1.05630 1.12936 -3.08595 -3.10196 -0.91630 1.15158 1.09678 -3.13374 -1.04734 1.00532 -3.09887 -1.04621 -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 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00003 -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 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00000 0.00005 0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00007 0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00016 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 0.00003 0.00005 -0.00005 -0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00002 -0.00001 -0.00002 0.00001 -0.00000 -0.00002 -0.00000 0.00004 -0.00001 -0.00002 0.00004 -0.00001 0.00001 -0.00000 0.00000 0.00005 -0.00002 0.00005 -0.00005 -0.00005 0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00002 0.00002 0.00002 0.00002 0.00025 0.00033 0.00003 0.00001 -0.00001 0.00005 0.00003 0.00001 -0.00002 -0.00004 -0.00006 0.00036 0.00037 0.00034 0.00035 0.00035 0.00032 0.00032 0.00032 0.00029 -0.00000 -0.00000 0.00003 -0.00004 -0.00004 -0.00001 -0.00002 -0.00002 0.00001 -0.00008 -0.00007 -0.00010 -0.00006 -0.00005 -0.00008 -0.00006 -0.00004 -0.00007 0.00014 0.00018 0.00017 0.00011 0.00015 0.00014 0.00012 0.00015 0.00015 0.00005 0.00016 0.00012 0.00009 0.00019 0.00015 0.00009 0.00020 0.00016 0.00020 0.00025 0.00019 0.00024 0.00018 0.00023 -0.00002 -0.00001 -0.00001 -0.00001 -0.00000 0.00005 0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00007 0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00016 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 0.00003 0.00005 -0.00005 -0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00002 -0.00001 -0.00002 0.00001 -0.00000 -0.00002 -0.00000 0.00004 -0.00001 -0.00002 0.00004 -0.00001 0.00001 -0.00000 0.00000 0.00005 -0.00002 0.00005 -0.00005 -0.00005 0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00002 0.00002 0.00002 0.00002 0.00025 0.00033 0.00003 0.00001 -0.00001 0.00005 0.00003 0.00001 -0.00002 -0.00004 -0.00006 0.00036 0.00037 0.00034 0.00035 0.00035 0.00032 0.00032 0.00032 0.00029 -0.00000 -0.00000 0.00003 -0.00004 -0.00004 -0.00001 -0.00002 -0.00002 0.00001 -0.00008 -0.00007 -0.00010 -0.00006 -0.00005 -0.00008 -0.00006 -0.00004 -0.00007 0.00014 0.00018 0.00017 0.00011 0.00015 0.00014 0.00012 0.00015 0.00015 0.00005 0.00016 0.00012 0.00009 0.00019 0.00015 0.00009 0.00020 0.00016 0.00020 0.00025 0.00019 0.00024 0.00018 0.00023 2.57670 5.14494 2.89067 2.07171 2.07007 2.94916 2.06677 2.07176 2.89231 2.07428 2.06841 2.88262 2.90960 2.90968 2.06136 2.06052 2.70198 2.05953 2.06305 2.71097 2.08147 2.06792 2.77728 1.91871 1.91716 1.92215 1.89278 2.00460 1.86136 1.93199 1.84350 1.88534 1.92496 1.97267 1.86379 1.91602 1.89798 1.91246 1.91659 1.97847 1.85698 1.89956 1.89574 1.97924 1.86584 1.94656 1.88972 1.88216 1.89831 1.92738 1.90945 1.98680 1.92088 1.85362 1.86385 1.93470 1.98564 1.92311 1.92833 1.83965 1.84471 1.90266 1.90700 1.93903 1.86244 1.97106 1.87918 1.92148 1.93060 1.86131 3.55610 2.33749 2.99236 0.96137 -1.16738 -1.26003 2.99217 0.86342 0.79717 -1.23382 2.92062 -0.96986 -3.03741 1.19456 3.12325 1.05570 -0.99552 1.11497 -0.95258 -3.00380 0.99045 -1.04328 3.11613 3.09653 1.06280 -1.06098 -1.15337 3.09608 0.97231 -0.98725 1.04203 3.11287 1.14562 -3.10829 -1.03745 -3.12265 -1.09337 0.97747 1.05125 -1.06551 3.13429 -3.09365 1.07277 -1.01061 -1.05282 3.11361 1.03023 1.12782 -2.96961 -0.90177 -1.05621 1.12955 -3.08579 -3.10187 -0.91610 1.15173 1.09698 -3.13349 -1.04715 1.00556 -3.09869 -1.04598 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000004 0.000897 0.000261 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.181798e-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 1 1 2 2 2 2 3 3 3 8 8 8 11 11 12 12 12 13 13 13 18 18 18 22 22 11 21 3 4 5 11 6 7 8 9 10 18 12 13 14 16 26 15 17 25 19 20 22 23 24 1.3635 2.7226 1.5297 1.0963 1.0954 1.5606 1.0937 1.0963 1.5305 1.0977 1.0946 1.5254 1.5397 1.5398 1.0908 1.0904 1.4298 1.0899 1.0917 1.4345 1.1015 1.0943 1.4697 1.0153 1.0145 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 5 2 2 2 6 6 7 3 3 3 9 9 10 1 1 1 2 2 12 11 11 11 14 14 16 11 11 11 15 15 17 8 8 8 19 19 20 18 18 23 2 2 2 2 2 2 3 3 3 3 3 3 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 18 18 18 18 18 18 22 22 22 4 5 11 5 11 11 6 7 8 7 8 8 9 10 18 10 18 18 2 12 13 12 13 13 14 16 26 16 26 26 15 17 25 17 25 25 19 20 22 20 22 22 23 24 24 110.1316 108.4488 114.8556 106.6468 110.6919 105.6277 108.0231 110.2916 113.026 106.7866 109.7808 108.7453 109.5754 109.8132 113.358 106.397 108.8355 108.6188 113.4035 106.904 111.5301 108.2738 107.8402 108.7631 110.4312 109.4048 113.8331 110.0589 106.204 106.7905 110.85 113.7658 110.1869 110.4825 105.4066 105.6969 109.0142 109.2634 111.0987 106.7091 112.933 107.6702 110.0915 110.614 106.6439 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A46 11 1 21 6 -1 203.7349 -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 4 4 4 5 5 5 11 11 11 3 3 3 4 4 4 5 5 5 2 2 2 6 6 6 7 7 7 3 3 3 9 9 9 10 10 10 1 1 1 2 2 2 13 13 13 1 1 1 2 2 2 12 12 12 8 8 19 19 20 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 18 18 18 18 18 3 3 3 3 3 3 3 3 3 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 18 18 18 18 18 18 18 18 18 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 22 22 22 22 22 6 7 8 6 7 8 6 7 8 1 12 13 1 12 13 1 12 13 9 10 18 9 10 18 9 10 18 19 20 22 19 20 22 19 20 22 14 16 26 14 16 26 14 16 26 15 17 25 15 17 25 15 17 25 23 24 23 24 23 171.4481 55.0818 -66.8852 -72.197 171.4368 49.4697 45.6757 -70.6905 167.3424 -55.5896 -174.052 68.4237 178.929 60.4666 -57.0577 63.8648 -54.5976 -172.1219 56.7487 -59.7755 178.5395 177.4204 60.8962 -60.7889 -66.0821 177.3937 55.7086 -56.5605 59.7077 178.3597 65.6428 -178.089 -59.4371 -178.9112 -62.6431 56.0089 60.224 -61.0596 179.5718 -177.2596 61.4568 -57.9118 -60.3286 178.3879 59.0192 64.616 -170.1551 -51.6743 -60.5214 64.7075 -176.8117 -177.7291 -52.5002 65.9806 62.841 -179.5501 -60.0082 57.6007 -177.5523 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 0.000000 2.446465 0.000000 3.010875 1.529679 0.000000 3.373731 1.096305 2.167065 0.000000 2.694971 1.095432 2.144863 1.757816 0.000000 2.592296 2.138063 1.093687 3.049617 2.530926 0.000000 3.481220 2.169107 1.096325 2.477192 3.056530 1.758027 0.000000 4.353394 2.552253 1.530537 2.860707 2.699479 2.161407 2.150102 0.000000 4.967718 2.772736 2.161753 2.642356 2.967938 3.066128 2.518353 1.097664 0.000000 4.421811 2.798600 2.162469 3.239780 2.496940 2.499821 3.058435 1.094558 1.755348 0.000000 1.363544 1.560602 2.604275 2.201460 2.134595 2.720215 2.946725 3.953993 4.289182 4.179513 0.000000 2.334697 2.512567 3.913737 2.760384 2.632853 4.122040 4.334483 5.042067 5.195952 5.082362 1.539692 0.000000 2.402329 2.505743 3.120235 2.724015 3.426587 3.351608 2.885315 4.569487 4.781332 5.102858 1.539774 2.503339 0.000000 2.605893 3.474804 4.754722 3.754401 3.656401 4.824689 5.070802 6.000051 6.209712 6.067558 2.175575 1.090821 2.744247 0.000000 2.726569 2.746437 2.777918 3.057772 3.760754 2.928740 2.260448 4.237487 4.546244 4.920637 2.180199 3.464190 1.089859 3.758316 0.000000 2.596925 2.741455 4.145030 3.107654 2.400759 4.277677 4.795096 5.061020 5.260801 4.865509 2.162204 1.090375 3.453642 1.787374 4.304638 0.000000 3.354932 2.824518 3.585634 2.596338 3.764008 4.083061 3.242305 4.864538 4.829025 5.462019 2.217579 2.734187 1.091724 3.032756 1.792301 3.746316 0.000000 5.354883 3.918882 2.553575 4.254789 4.151182 2.809067 2.754829 1.525417 2.147772 2.142685 5.150286 6.400099 5.551297 7.286480 4.961124 6.469794 5.911452 0.000000 5.610739 4.187331 2.766167 4.395508 4.669082 3.120710 2.511336 2.152894 2.506583 3.051221 5.304890 6.636230 5.392961 7.465640 4.664594 6.877786 5.677606 1.101468 0.000000 5.163518 4.219907 2.791681 4.788789 4.390333 2.602401 3.086481 2.150769 3.051709 2.481437 5.241847 6.565431 5.713014 7.369961 5.069618 6.591824 6.253178 1.094301 1.761768 0.000000 2.722594 5.085300 5.352389 5.920365 5.415117 4.678748 5.507053 6.759341 7.474835 6.900917 3.767512 4.350856 3.906982 3.891845 4.032065 4.731242 4.908354 7.431566 7.522588 6.992905 0.000000 6.630049 5.022190 3.845571 5.227734 5.053718 4.151229 4.126260 2.469993 2.704298 2.672932 6.390964 7.503702 6.892262 8.459747 6.368679 7.448400 7.163912 1.469674 2.152839 2.081772 8.799244 0.000000 7.042162 5.155392 4.131674 5.146348 5.224185 4.662164 4.319988 2.702067 2.507480 3.008155 6.612869 7.631664 7.040960 8.628938 6.572695 7.611163 7.158766 2.053309 2.454220 2.933990 9.337375 1.015343 0.000000 7.346491 5.891209 4.600979 6.127764 5.979749 4.790939 4.754278 3.357819 3.637130 3.608987 7.187601 8.379506 7.595111 9.300099 6.968507 8.358168 7.900480 2.058903 2.447082 2.378744 9.341317 1.014521 1.627960 0.000000 2.780429 3.785287 4.401386 4.079397 4.558688 4.395268 4.170453 5.901706 6.192562 6.371658 2.439905 2.956573 1.434499 2.625700 2.018977 3.941950 2.024117 6.811112 6.633736 6.838224 3.178048 8.197400 8.410519 8.856260 0.000000 3.625609 2.939857 4.412106 2.612691 3.154051 4.922592 4.685130 5.357995 5.213128 5.495565 2.488813 1.429828 2.949482 2.026027 3.942929 2.033239 2.608548 6.779899 6.928841 7.156812 5.626102 7.777634 7.717766 8.693272 3.556394 0.000000 0.6596835 0.2117944 0.1729197 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-11. Defaulting to unpruned grid for atomic number 55. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 327 327 327 327 327 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 1 1 -625.271464230060 -625.271464230 1 6.079719378473e+02 -2.951174972320e+03 9.744478429756e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1073741824 LenX= 1073515411 LenY= 1073404081 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.2099, EpsInf= 2.0232) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-07 RMS, and 1.0D-06 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. Defaulting to unpruned grid for atomic number 55. 8456 words used for storage of precomputed grid. Two-electron integral symmetry not used. MDV= 1073741824 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 860000000 NMat= 78 IRICut= 195 DoRegI=T DoRafI=T ISym2E= 0 IDoP0=3 IntGTp=3. Defaulting to unpruned grid for atomic number 55. Defaulting to unpruned grid for atomic number 55. Defaulting to unpruned grid for atomic number 55. Defaulting to unpruned grid for atomic number 55. Defaulting to unpruned grid for atomic number 55. Defaulting to unpruned grid for atomic number 55. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 1.64D-12 1.23D-08 XBig12= 9.08D+01 1.73D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.64D-12 1.23D-08 XBig12= 8.27D+00 4.24D-01. 78 vectors produced by pass 2 Test12= 1.64D-12 1.23D-08 XBig12= 8.18D-02 4.28D-02. 78 vectors produced by pass 3 Test12= 1.64D-12 1.23D-08 XBig12= 4.48D-04 4.04D-03. 76 vectors produced by pass 4 Test12= 1.64D-12 1.23D-08 XBig12= 7.92D-07 1.02D-04. 25 vectors produced by pass 5 Test12= 1.64D-12 1.23D-08 XBig12= 9.15D-10 3.36D-06. 3 vectors produced by pass 6 Test12= 1.64D-12 1.23D-08 XBig12= 1.02D-12 1.16D-07. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 416 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 141.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 138.279 3.541 128.960 -9.482 7.299 156.602 161.002 1.000 158.682 3.459 6.047 175.527 (Enter /aplic/Gaussian/g16b01_iqtc04/g16/l716.exe) PT8215.200S Thu Jun 20 11:38:55 2024 -10.20501 -10.18317 -10.17730 -10.14542 -10.14031 -10.13302 -1.16633 -1.15232 -1.02904 -0.90266 -0.86984 -0.76966 -0.72342 -0.67820 -0.66604 -0.60530 -0.56624 -0.52310 -0.50842 -0.50750 -0.50185 -0.48173 -0.47281 -0.46734 -0.46376 -0.45481 -0.45387 -0.42794 -0.42018 -0.40666 -0.39343 -0.36585 -0.35538 -0.34758 -0.33968 -0.32786 -0.32086 -0.31567 -0.30044 -0.29779 -0.29596 -0.23233 -0.18042 -0.17767 -0.02722 -0.00229 0.00001 0.00059 0.01676 0.01847 0.01993 0.03053 0.04364 0.04486 0.04934 0.05205 0.05396 0.06706 0.07835 0.08936 0.09556 0.10307 0.11061 0.11450 0.12731 0.13580 0.13915 0.14886 0.15304 0.15927 0.16760 0.17124 0.17407 0.17622 0.18069 0.18607 0.18930 0.19707 0.20022 0.20076 0.20834 0.23219 0.23574 0.24618 0.25821 0.27747 0.28341 0.29674 0.30096 0.30591 0.31227 0.31721 0.32336 0.32829 0.33458 0.35679 0.35855 0.37476 0.38330 0.39124 0.40019 0.41189 0.41683 0.42466 0.42761 0.43675 0.44171 0.45399 0.46302 0.46472 0.46997 0.47430 0.48216 0.48520 0.49730 0.50106 0.50963 0.51275 0.52042 0.52530 0.53523 0.54282 0.55120 0.56021 0.56607 0.57676 0.58987 0.60233 0.61881 0.62355 0.63343 0.64241 0.66903 0.68617 0.69488 0.71551 0.73738 0.74909 0.75764 0.77760 0.78752 0.84064 0.85393 0.88027 0.94048 1.02736 1.08996 1.11709 1.17627 1.21475 1.23424 1.24492 1.26077 1.26326 1.30764 1.31084 1.32050 1.32316 1.33053 1.34293 1.34981 1.35977 1.37459 1.38800 1.40174 1.40625 1.41615 1.42818 1.44527 1.46118 1.47552 1.49277 1.50755 1.51853 1.52674 1.55090 1.56532 1.58592 1.60546 1.62712 1.64531 1.65300 1.66236 1.68492 1.69805 1.70838 1.73532 1.73979 1.74833 1.76378 1.77847 1.80208 1.80843 1.81551 1.83032 1.83814 1.84893 1.86037 1.87162 1.88405 1.88845 1.89830 1.91134 1.91622 1.93630 1.94948 1.96338 1.96700 1.98944 1.99465 2.02133 2.03806 2.07991 2.09111 2.10552 2.14269 2.15177 2.17443 2.18922 2.20000 2.23331 2.26013 2.26585 2.27878 2.29754 2.33323 2.38116 2.40769 2.42125 2.44989 2.46394 2.50081 2.53038 2.53953 2.54990 2.57687 2.58887 2.59433 2.60481 2.61654 2.63150 2.64970 2.65968 2.66979 2.69179 2.69601 2.70058 2.72211 2.73725 2.74844 2.75796 2.77490 2.78322 2.81889 2.83616 2.85496 2.86546 2.88269 2.91612 2.92436 2.93048 3.02045 3.03841 3.05561 3.10678 3.12495 3.14178 3.14657 3.15741 3.17071 3.18693 3.20103 3.21662 3.24372 3.28083 3.28852 3.31750 3.32512 3.34147 3.35031 3.36260 3.37494 3.38222 3.38808 3.41043 3.41983 3.43820 3.46416 3.48091 3.49682 3.52031 3.55261 3.57258 3.59997 3.62582 3.68522 3.83337 3.96485 4.01834 4.05102 4.26337 4.41953 4.43780 19.62467 21.95891 21.97484 22.00994 22.06569 22.13038 22.16357 22.20319 31.73629 43.87617 56.98401 57.01414 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 O C C H H H H C H H C C C H H H H C H H Cs N H H F F -0.680348 -0.239643 -0.241007 0.108449 0.097200 0.113843 0.087687 -0.201501 0.092908 0.112072 0.232805 -0.063709 -0.082120 0.111015 0.123952 0.121006 0.117506 -0.189822 0.094978 0.109501 0.825649 -0.442349 0.202318 0.204628 -0.314557 -0.300461 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 8 11 12 13 18 21 22 25 26 O C C C C C C C Cs N F F -0.680348 -0.033994 -0.039477 0.003478 0.232805 0.168312 0.159338 0.014657 0.825649 -0.035402 -0.314557 -0.300461 0.00000 7.27726658e-01 2.40033802e+00 3.55524192e+00 1.38278930e+02 3.54076183e+00 1.28960097e+02 -9.48209509e+00 7.29891097e+00 1.56602033e+02 -6.5731 -0.0010 -0.0008 -0.0004 8.3471 10.1273 23.3848 45.5732 60.3155 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 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 23.2108 45.5507 60.2444 62.8700 79.5178 99.8219 111.0421 136.2508 143.8788 164.6542 205.4418 217.2973 244.6847 266.0683 307.2380 365.8433 385.2807 434.9695 474.8118 545.3050 628.8931 742.3674 768.7008 795.2730 846.1623 867.2556 914.6165 930.1897 942.7441 958.1912 975.7956 1029.1510 1055.8277 1065.6197 1084.7661 1140.8284 1158.2095 1173.9232 1208.7481 1242.5550 1265.4893 1269.8321 1289.1970 1321.5697 1326.9887 1341.8793 1360.4271 1374.2202 1392.3060 1396.4869 1427.5711 1474.5913 1486.2313 1487.7974 1489.0399 1505.7126 1520.8591 1649.8543 2939.0158 2995.8809 3002.7563 3007.4641 3036.2119 3039.8233 3048.4810 3058.0189 3061.7521 3068.7922 3120.5338 3122.2247 3480.0299 3557.3443 7.3972 2.1797 3.4689 8.6656 5.1082 7.0273 4.1689 2.0060 3.8981 3.7085 3.8903 3.2517 1.8926 1.9842 2.9545 3.6448 3.6864 4.5682 3.9076 3.2905 3.8129 1.2215 1.9242 1.5362 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