Gaussian 16 GINC-DALTON-N02 MUMA Title Card Required ES64L-G16RevC.01 18-Apr-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 99 99 C1[X(C18H12Cl2N2O)] C1[X(C18H12Cl2N2O)] RwB97XD Gen FOpt #p opt pop=nbo7 wb97xd/gen scrf=(smd,solvent=dimethylsulfoxide) int=ultrafine 331.1113999999999 0 1 AuxInfo=1/0/N:1;2;3;6;7;11;15;16;17;18;20;21;25;26;27;28;30;32;10;35;9;13;12;4;5;8;14;19;22;23;24;29;31;33;34/rA:35nC0C0C0H0H0C0C0H0N0Cl0C0O0N0H0C0C0C0C0H0C0C0H0H0H0C0C0C0C0H0C0H0C0H0H0Cl0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.3634,-2.1946,-.5705;-1.9999,-3.8828,.9914;-1.1862,-1.3183,.4991;-1.1741,-1.8498,-1.583;-2.3223,-4.8908,1.2328;-1.4458,-1.8206,1.7731;-1.7736,-3.4985,-.3239;-1.9168,-4.2042,-1.1336;-1.84,-3.0521,2.0307;-1.2607,-.7704,3.1711;-.7805,.1076,.2335;-.563,.5013,-.9073;-.6448,.8646,1.3455;-.8862,.4529,2.2383;-.1821,2.2139,1.3309;.1553,2.7896,.1087;-.0683,2.9415,2.5267;.6156,4.1017,.0566;.0615,2.1957,-.7956;.4188,4.2504,2.4551;.7554,4.8289,1.2351;.8726,4.5473,-.8988;.5131,4.8264,3.371;1.12,5.8509,1.2066;-.445,2.3595,3.8421;-1.7475,2.4753,4.3398;.513,1.6974,4.6154;-2.0945,1.9318,5.5722;-2.5025,3.0049,3.7678;.184,1.1464,5.8497;1.5277,1.5947,4.2431;-1.1214,1.2675,6.3102;-3.1063,2.0303,5.9503;.9331,.6268,6.437;-1.5515,.5693,7.8646; g16 /home/support/apps/apps/gaussian/g16/l1.exe "/home/shared/scratch/Gau-3541768.inp" -scrdir="/home/shared/scratch/" chk=py-Cl-CO-NHphphCl-new.chk nprocshared=20 mem=40GB #p opt pop=nbo7 wb97xd/gen scrf=(smd,solvent=dimethylsulfoxide) int=ul 1/18=20,19=15,26=6,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=7,11=2,25=1,30=1,70=32201,71=1,72=21,74=-58,75=-5/1,2,3 4//1 5/5=2,38=5,53=21/2 6/7=2,8=2,9=2,10=2,28=1,40=1,113=1,114=1,124=3103/1,12 7//1,2,3,16 1/18=20,19=15,26=6/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=7,6=1,11=2,25=1,30=1,70=32205,71=1,72=21,74=-58,75=-5,82=7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=21/2 7//1,2,3,16 1/18=20,19=15,26=6/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1,40=1,113=1,114=1,124=3103/1,12 99/9=1/99 Title Card Required 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 12 12 12 1 1 12 12 1 14 35 12 16 14 1 12 12 12 12 1 12 12 1 1 1 12 12 12 12 1 12 1 12 1 1 35 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 14.0030740 34.9688527 12.0000000 15.9949146 14.0030740 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 34.9688527 0 0 0 1 1 0 0 1 2 3 0 0 2 1 0 0 0 0 1 0 0 1 1 1 0 0 0 0 1 0 1 0 1 1 3 -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 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /home/support/apps/apps/gaussian/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 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 1 2 2 2 3 3 6 6 7 11 11 13 13 15 15 16 16 17 17 18 18 20 20 21 25 25 26 26 27 27 28 28 30 30 32 3 4 7 5 7 9 6 11 9 10 8 12 13 14 15 16 17 18 19 20 25 21 22 21 23 24 26 27 28 29 30 31 32 33 32 34 35 1.394 1.0862 1.389 1.0855 1.3888 1.3401 1.3938 1.5061 1.3184 1.7583 1.0835 1.2263 1.352 1.0124 1.4265 1.3925 1.4044 1.3915 1.086 1.3985 1.4868 1.3919 1.0852 1.3915 1.086 1.0854 1.3991 1.3979 1.3909 1.0852 1.3912 1.0857 1.3904 1.0846 1.3895 1.0845 1.7575 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 3 3 4 5 5 7 1 1 6 3 3 9 1 1 2 2 3 3 12 11 11 14 13 13 16 15 15 18 15 15 20 16 16 21 17 17 21 18 18 20 17 17 26 25 25 28 25 25 30 26 26 32 27 27 32 28 28 30 1 1 1 2 2 2 3 3 3 6 6 6 7 7 7 9 11 11 11 13 13 13 15 15 15 16 16 16 17 17 17 18 18 18 20 20 20 21 21 21 25 25 25 26 26 26 27 27 27 28 28 28 30 30 30 32 32 32 4 7 7 7 9 9 6 11 11 9 10 10 2 8 8 6 12 13 13 14 15 15 16 17 17 18 19 19 20 25 25 21 22 22 21 23 23 20 24 24 26 27 27 28 29 29 30 31 31 32 33 33 32 34 34 30 35 35 119.5702 119.4322 120.9969 121.0589 116.0156 122.9256 116.8149 119.6094 123.5395 124.8137 119.4633 115.7212 118.4249 121.1804 120.3947 117.5876 121.0513 114.3405 124.5758 118.2736 123.6252 118.1011 118.5972 120.5024 120.9002 120.1872 118.9375 120.873 118.0029 122.0048 119.9922 119.6196 119.8995 120.4777 121.217 118.9118 119.8584 120.0539 120.2246 119.72 121.2081 120.0745 118.7118 121.0035 120.0356 118.9575 121.0848 119.7128 119.1946 118.8449 120.4061 120.7484 118.7997 120.4564 120.7429 121.549 119.2091 119.2416 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 4 4 7 7 3 3 4 4 5 5 9 9 5 7 1 1 11 11 1 1 6 6 3 10 3 3 12 12 11 11 14 14 13 13 17 17 13 13 16 16 15 15 19 19 15 15 25 25 15 15 20 20 16 16 22 22 17 17 23 23 17 17 27 27 17 17 26 26 25 25 29 29 25 25 31 31 26 26 33 33 27 27 34 34 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 6 6 11 11 11 11 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 20 20 20 20 25 25 25 25 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 30 30 30 30 3 3 3 3 7 7 7 7 7 7 7 7 9 9 6 6 6 6 11 11 11 11 9 9 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 25 25 25 25 21 21 21 21 21 21 21 21 26 26 26 26 27 27 27 27 28 28 28 28 30 30 30 30 32 32 32 32 32 32 32 32 6 11 6 11 2 8 2 8 1 8 1 8 6 6 9 10 9 10 12 13 12 13 2 2 14 15 14 15 16 17 16 17 18 19 18 19 20 25 20 25 21 22 21 22 21 23 21 23 26 27 26 27 20 24 20 24 18 24 18 24 28 29 28 29 30 31 30 31 32 33 32 33 32 34 32 34 30 35 30 35 28 35 28 35 179.9697 2.0818 -0.3328 -178.2207 0.2844 -179.7934 179.9775 -0.1003 179.9381 0.0152 -0.0044 -179.9272 179.8401 -0.2148 0.1138 -179.3752 177.9106 -1.5784 -2.2616 179.7148 180.0 1.9764 0.1585 179.6647 -4.4785 175.6345 177.5779 -2.309 -0.2438 179.8871 179.869 0.0 -179.7366 -0.2773 0.1319 179.5912 178.6139 -1.2631 -1.2521 178.8709 0.9455 -179.7007 -178.5032 0.8505 1.3291 -179.9784 -178.7913 -0.0988 -89.6639 91.2141 90.4615 -88.6605 -0.8724 179.5807 179.7777 0.2307 -0.2834 179.2659 -178.9637 0.5856 -179.8587 -0.5394 -0.725 178.5943 179.9277 -1.0947 0.7839 179.7615 0.0743 179.7897 -179.2522 0.4631 -0.1895 179.4277 -179.1723 0.4449 0.5458 -179.6639 -179.1685 0.6218 -0.4891 179.7207 179.8949 0.1047 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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. One-electron integral symmetry used in STVInt NBasis= 410 RedAO= T EigKep= 3.28D-04 NBF= 410 NBsUse= 410 1.00D-06 EigRej= -1.00D+00 NBFU= 410 Berny optimization. local minimum Step number 49 out of a maximum of 189 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00341 0.00679 0.00809 0.01352 0.01766 0.01824 0.01954 0.02045 0.02096 0.02143 0.02156 0.02189 0.02195 0.02200 0.02210 0.02215 0.02222 0.02224 0.02234 0.02236 0.02256 0.02274 0.02303 0.02362 0.02451 0.02506 0.02680 0.02810 0.03059 0.03604 0.04720 0.06598 0.14810 0.15044 0.15711 0.15911 0.15967 0.15990 0.15998 0.16025 0.16036 0.16048 0.16252 0.16444 0.18169 0.19722 0.21157 0.21877 0.22139 0.22284 0.22747 0.23093 0.23336 0.23929 0.24345 0.24548 0.24996 0.25355 0.26373 0.27682 0.29388 0.29849 0.30497 0.33050 0.35146 0.35281 0.35292 0.35350 0.35366 0.35386 0.35398 0.35459 0.35471 0.35535 0.35577 0.35856 0.39252 0.41964 0.42618 0.43026 0.43910 0.45149 0.45268 0.45872 0.46116 0.46369 0.46578 0.46966 0.47090 0.47270 0.47314 0.48359 0.49030 0.51041 0.55813 0.57329 0.60142 0.62591 0.92951 -5.39606464e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 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 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 2.63452 2.05187 2.62590 2.05121 2.62229 2.53317 2.63812 2.84677 2.49062 3.31836 2.04739 2.31571 2.56445 1.91423 2.68462 2.63492 2.65472 2.62713 2.04898 2.64330 2.81162 2.63177 2.05088 2.62760 2.05228 2.05087 2.64147 2.64563 2.63042 2.05184 2.62645 2.05136 2.62522 2.04954 2.62844 2.04986 3.31981 2.08631 2.08839 2.10845 2.11404 2.02448 2.14465 2.03619 2.09826 2.14833 2.17591 2.09284 2.01411 2.06499 2.11547 2.10272 2.05602 2.12403 1.97926 2.17949 2.04074 2.18529 2.04302 2.09252 2.08399 2.10561 2.09559 2.08311 2.10441 2.06467 2.12538 2.09313 2.09410 2.08796 2.10101 2.11474 2.07368 2.09450 2.09121 2.09973 2.09225 2.10175 2.10864 2.07261 2.11177 2.09007 2.08130 2.11253 2.09158 2.07897 2.07395 2.10222 2.10700 2.07331 2.10204 2.10781 2.12216 2.08122 2.07980 3.13073 -0.04055 -0.02063 3.09128 0.00885 -3.13296 3.14055 -0.00127 -3.13853 0.00328 0.00960 -3.13178 3.13314 -0.01467 0.01622 -3.09665 -3.09476 0.07556 -1.91760 1.19486 1.19232 -1.97840 0.00127 3.11530 0.17077 3.12656 -3.00104 -0.04524 0.94295 -2.24793 -2.38466 0.70764 3.09555 -0.03231 0.00387 -3.12399 -3.07088 0.06912 0.02104 -3.12215 -0.02155 3.13681 3.10614 -0.01868 -0.02895 3.13751 3.11421 -0.00252 -2.20500 0.95719 0.93497 -2.18603 0.01382 -3.13065 3.13852 -0.00595 0.01183 -3.12690 3.12826 -0.01047 -3.12898 0.02312 -0.00757 -3.13865 3.12959 0.00377 0.00826 -3.11756 0.00077 -3.13541 3.13191 -0.00427 -0.00213 -3.13526 3.12381 -0.00932 0.00563 -3.13832 -3.14139 -0.00216 -0.00496 3.13899 3.12814 -0.01110 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -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 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0.00001 0.00004 -0.00000 0.00000 0.00006 0.00006 0.00013 0.00011 0.00007 0.00005 -0.00002 0.00001 -0.00004 -0.00002 0.00003 0.00001 0.00002 -0.00000 -0.00004 -0.00004 -0.00002 -0.00002 0.00003 0.00006 0.00001 0.00004 0.00000 -0.00001 -0.00000 -0.00002 0.00002 -0.00001 -0.00001 -0.00004 0.00003 0.00003 0.00004 0.00004 -0.00004 -0.00004 -0.00001 -0.00001 2.63451 2.05187 2.62591 2.05121 2.62229 2.53318 2.63812 2.84674 2.49062 3.31835 2.04739 2.31573 2.56442 1.91423 2.68462 2.63492 2.65473 2.62713 2.04898 2.64330 2.81161 2.63178 2.05088 2.62760 2.05228 2.05087 2.64147 2.64562 2.63042 2.05184 2.62644 2.05136 2.62523 2.04954 2.62844 2.04986 3.31982 2.08632 2.08838 2.10845 2.11403 2.02449 2.14465 2.03620 2.09827 2.14831 2.17591 2.09281 2.01414 2.06499 2.11548 2.10271 2.05601 2.12399 1.97930 2.17949 2.04080 2.18528 2.04303 2.09252 2.08398 2.10561 2.09559 2.08311 2.10441 2.06467 2.12540 2.09312 2.09410 2.08796 2.10100 2.11475 2.07368 2.09449 2.09121 2.09972 2.09226 2.10175 2.10865 2.07260 2.11177 2.09007 2.08130 2.11254 2.09157 2.07897 2.07395 2.10223 2.10700 2.07330 2.10204 2.10781 2.12217 2.08122 2.07980 3.13075 -0.04058 -0.02060 3.09125 0.00885 -3.13296 3.14056 -0.00125 -3.13855 0.00326 0.00958 -3.13179 3.13314 -0.01467 0.01617 -3.09661 -3.09475 0.07566 -1.91760 1.19488 1.19227 -1.97843 0.00131 3.11525 0.17052 3.12664 -3.00126 -0.04514 0.94302 -2.24792 -2.38426 0.70798 3.09553 -0.03236 0.00391 -3.12398 -3.07085 0.06908 0.02101 -3.12224 -0.02157 3.13682 3.10615 -0.01864 -0.02895 3.13751 3.11426 -0.00246 -2.20487 0.95730 0.93504 -2.18598 0.01380 -3.13064 3.13847 -0.00597 0.01186 -3.12690 3.12828 -0.01047 -3.12902 0.02308 -0.00759 -3.13867 3.12963 0.00383 0.00827 -3.11752 0.00077 -3.13542 3.13191 -0.00428 -0.00211 -3.13527 3.12380 -0.00936 0.00566 -3.13829 -3.14135 -0.00211 -0.00499 3.13895 3.12813 -0.01111 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000003 0.000403 0.000113 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.919318e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 1 2 2 2 3 3 6 6 7 11 11 13 13 15 15 16 16 17 17 18 18 20 20 21 25 25 26 26 27 27 28 28 30 30 32 3 4 7 5 7 9 6 11 9 10 8 12 13 14 15 16 17 18 19 20 25 21 22 21 23 24 26 27 28 29 30 31 32 33 32 34 35 1.3941 1.0858 1.3896 1.0855 1.3877 1.3405 1.396 1.5064 1.318 1.756 1.0834 1.2254 1.357 1.013 1.4206 1.3943 1.4048 1.3902 1.0843 1.3988 1.4878 1.3927 1.0853 1.3905 1.086 1.0853 1.3978 1.4 1.392 1.0858 1.3899 1.0855 1.3892 1.0846 1.3909 1.0847 1.7568 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 3 3 4 5 5 7 1 1 6 3 3 9 1 1 2 2 3 3 12 11 11 14 13 13 16 15 15 18 15 15 20 16 16 21 17 17 21 18 18 20 17 17 26 25 25 28 25 25 30 26 26 32 27 27 32 28 28 30 1 1 1 2 2 2 3 3 3 6 6 6 7 7 7 9 11 11 11 13 13 13 15 15 15 16 16 16 17 17 17 18 18 18 20 20 20 21 21 21 25 25 25 26 26 26 27 27 27 28 28 28 30 30 30 32 32 32 4 7 7 7 9 9 6 11 11 9 10 10 2 8 8 6 12 13 13 14 15 15 16 17 17 18 19 19 20 25 25 21 22 22 21 23 23 20 24 24 26 27 27 28 29 29 30 31 31 32 33 33 32 34 34 30 35 35 119.5368 119.6557 120.8051 121.1256 115.9943 122.8792 116.665 120.2213 123.0904 124.6703 119.9109 115.4001 118.3151 121.2077 120.4772 117.8014 121.6979 113.4032 124.8758 116.926 125.2078 117.0566 119.8924 119.4039 120.6425 120.0684 119.3531 120.5737 118.2972 121.7755 119.9273 119.9831 119.6311 120.3787 121.1658 118.813 120.0059 119.8173 120.3055 119.877 120.4215 120.8164 118.7519 120.9953 119.7522 119.2499 121.0393 119.8385 119.1161 118.8285 120.4484 120.7225 118.7918 120.4379 120.7685 121.591 119.2451 119.1637 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 4 4 7 7 3 3 4 4 5 5 9 9 5 7 1 1 11 11 1 1 6 6 3 10 3 3 12 12 11 11 14 14 13 13 17 17 13 13 16 16 15 15 19 19 15 15 25 25 15 15 20 20 16 16 22 22 17 17 23 23 17 17 27 27 17 17 26 26 25 25 29 29 25 25 31 31 26 26 33 33 27 27 34 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 6 6 11 11 11 11 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 20 20 20 20 25 25 25 25 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 30 30 30 3 3 3 3 7 7 7 7 7 7 7 7 9 9 6 6 6 6 11 11 11 11 9 9 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 25 25 25 25 21 21 21 21 21 21 21 21 26 26 26 26 27 27 27 27 28 28 28 28 30 30 30 30 32 32 32 32 32 32 32 6 11 6 11 2 8 2 8 1 8 1 8 6 6 9 10 9 10 12 13 12 13 2 2 14 15 14 15 16 17 16 17 18 19 18 19 20 25 20 25 21 22 21 22 21 23 21 23 26 27 26 27 20 24 20 24 18 24 18 24 28 29 28 29 30 31 30 31 32 33 32 33 32 34 32 34 30 35 30 35 28 35 28 179.3778 -2.3232 -1.1819 177.1172 0.507 -179.5056 179.9401 -0.0725 -179.8244 0.1881 0.55 -179.4375 179.516 -0.8406 0.9292 -177.4249 -177.3164 4.3295 -109.8706 68.4604 68.315 -113.354 0.0728 178.4935 9.7841 179.1386 -171.9468 -2.5923 54.0272 -128.7971 -136.6308 40.5449 177.3619 -1.8514 0.2218 -178.9916 -175.9486 3.9602 1.2054 -178.8858 -1.2349 179.726 177.9687 -1.0704 -1.6587 179.766 178.4309 -0.1444 -126.3374 54.8427 53.5698 -125.25 0.7919 -179.3729 179.8237 -0.341 0.6778 -179.1582 179.2362 -0.5997 -179.2774 1.3245 -0.4335 -179.8316 179.3125 0.216 0.4733 -178.6232 0.0441 -179.6457 179.4452 -0.2446 -0.1219 -179.6369 178.981 -0.534 0.3224 -179.8125 -179.9886 -0.1236 -0.2839 179.8509 179.2294 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) 4 5 8 14 19 22 23 24 29 31 33 34 6-31g(d,p) 1 2 3 6 7 11 15 16 17 18 20 21 25 26 27 28 30 32 6-31g(d,p) 12 6-31+g(d,p) 10 35 6-31+g(d,p) 9 13 6-31+g(d,p) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 35 35 35 1.00e+00 60 F Grimme-D2 -0.0259299701 PCM SMD-Coulomb. Total charges None On-the-fly selection DiMethylSulfoxide 46.826000 2.007889 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 331.1113999999999 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1.392675 3.396319 1.390467 0.000000 7.013254 9.221286 6.560800 6.434687 10.295036 7.683714 8.397728 8.939189 8.918584 7.782933 5.139215 4.843797 4.579495 5.337427 3.393443 2.145333 3.892166 1.085278 2.478389 3.394580 2.155477 0.000000 7.598294 9.308084 6.867993 7.374139 10.317202 7.581313 8.823536 9.521302 8.756904 7.255988 5.681276 5.975483 4.579324 4.762908 3.389396 3.864877 2.144827 3.393115 4.948866 1.086021 2.150160 4.293782 0.000000 8.218347 10.257352 7.603800 7.770713 11.324693 8.552180 9.573629 10.192258 9.808519 8.364308 6.198615 6.144408 5.289568 5.801118 3.870193 3.395279 3.408724 2.154699 4.296894 2.148172 1.085273 2.489161 2.474213 0.000000 5.553065 6.909635 4.765740 5.597360 7.859898 5.272481 6.605369 7.374571 6.327517 5.055535 3.964887 4.651127 2.887213 2.699575 2.527553 3.804886 1.487847 4.294434 4.670972 2.499370 3.785344 5.379678 2.685815 4.646723 0.000000 6.369536 7.641676 5.777075 6.353822 8.513629 6.267989 7.305548 7.964697 7.178595 6.169401 5.154081 5.954349 3.974040 3.531111 3.633412 4.823852 2.504737 5.148149 5.717559 3.091807 4.430396 6.209932 2.897342 5.127307 1.397805 0.000000 5.318326 6.271117 4.310092 5.628908 7.180064 4.464095 6.238032 7.128724 5.483345 3.938441 3.720992 4.367319 3.050517 2.882450 3.144867 4.468821 2.511551 5.150605 5.180819 3.608947 4.803957 6.209468 3.804736 5.690613 1.400006 2.407595 0.000000 6.904616 7.789904 6.314380 7.043828 8.546775 6.554842 7.639006 8.297395 7.290915 6.375580 5.954708 6.827359 4.912740 4.315059 4.836601 6.110611 3.789032 6.511182 6.952016 4.419885 5.785497 7.581227 4.094396 6.445233 2.428030 1.391957 2.788269 0.000000 6.842167 8.315816 6.391898 6.661223 9.199171 7.046402 7.827698 8.392681 7.968894 7.079645 5.685000 6.464052 4.394645 3.988958 3.843560 4.831382 2.711572 4.957695 5.757808 2.927666 4.142141 5.957171 2.646767 4.716469 2.153861 1.085785 3.394335 2.143231 0.000000 5.939180 6.438397 4.994327 6.390671 7.207218 4.841930 6.615678 7.490805 5.613817 4.232570 4.756486 5.484956 4.193203 3.796828 4.476678 5.830446 3.792326 6.511512 6.512354 4.797644 6.077205 7.579146 4.784006 6.904045 2.428647 2.789252 1.389855 2.426723 3.875013 0.000000 5.013921 5.951104 3.825527 5.397019 6.899875 3.909339 5.981267 6.947984 5.042534 3.158936 3.122405 3.557385 2.800519 2.935001 2.986020 4.184141 2.723158 4.962342 4.775571 3.834939 4.823279 5.956373 4.215470 5.747222 2.156553 3.394220 1.085532 3.873662 4.295842 2.139701 0.000000 6.693593 7.213590 5.953752 7.043198 7.913060 5.904688 7.303973 8.060450 6.556380 5.515001 5.767163 6.608244 4.982051 4.405998 5.156696 6.513994 4.269486 7.075495 7.272684 5.105876 6.471525 8.160625 4.883148 7.209532 2.781706 2.394218 2.393422 1.389209 3.377092 1.390912 3.375564 0.000000 7.707165 8.553223 7.234783 7.796183 9.250318 7.490480 8.372068 8.946043 8.143084 7.389768 6.932802 7.843944 5.840038 5.179663 5.732156 6.950959 4.658619 7.266164 7.804328 5.127670 6.461218 8.310775 4.677718 7.024475 3.410800 2.154976 3.872833 1.084569 2.472144 3.409030 4.958218 2.155381 0.000000 6.125791 6.260088 5.094223 6.733413 6.949519 4.643870 6.660562 7.590393 5.294426 3.785655 5.035658 5.679522 4.747057 4.408298 5.189968 6.511859 4.663392 7.266516 7.102718 5.696044 6.918054 8.307199 5.718256 7.756407 3.411685 3.873957 2.153114 3.409206 4.959724 1.084739 2.467638 2.157542 4.304427 0.000000 7.844752 7.915179 7.170628 8.310431 8.428493 6.874289 8.208947 8.918978 7.263898 6.436371 7.230432 8.095171 6.571137 5.917313 6.878355 8.249160 6.026255 8.832135 8.970439 6.824561 8.201642 9.917214 6.507187 8.897354 4.538469 4.011693 4.009910 2.720434 4.863566 2.720726 4.860341 1.756769 2.865193 2.865892 0.000000 C18H12Cl2N2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 331.1113999999999 AuxInfo=1/0/N:1;2;3;6;7;11;15;16;17;18;20;21;25;26;27;28;30;32;10;35;9;13;12;4;5;8;14;19;22;23;24;29;31;33;34/rA:35nC0C0C0H0H0C0C0H0N0Cl0C0O0N0H0C0C0C0C0H0C0C0H0H0H0C0C0C0C0H0C0H0C0H0H0Cl0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.2264,.4093,1.5573;-4.4498,-1.5933,1.1349;-2.6348,.2791,.3016;-2.9643,1.2538,2.1875;-5.1682,-2.3556,1.4198;-3.005,-.8357,-.4527;-4.1523,-.5356,1.9825;-4.6332,-.4546,2.9499;-3.8759,-1.7466,-.0668;-2.2615,-1.12,-2.018;-1.6787,1.3301,-.1988;-1.9753,2.0858,-1.1167;-.508,1.364,.4867;-.3352,.6069,1.1371;.5748,2.2428,.2155;.3569,3.619,.1642;1.8681,1.7164,.0605;1.4232,4.4858,-.0464;-.6474,4.0036,.3029;2.9299,2.6088,-.1202;2.7142,3.9811,-.1808;1.2448,5.5554,-.0895;3.9338,2.2111,-.237;3.5518,4.6537,-.3353;2.126,.2513,.0864;3.0769,-.2847,.9595;1.4417,-.6128,-.7769;3.3384,-1.6516,.9832;3.6152,.3703,1.6379;1.6892,-1.9804,-.7665;.7157,-.2127,-1.4778;2.6363,-2.483,.1195;4.0741,-2.0587,1.6683;1.1576,-2.6402,-1.4437;2.9541,-4.2106,.1437; 0.2285076 0.1862929 0.1183620 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 427 427 427 427 427 MxSgAt= 35 MxSgA2= 35. 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. One-electron integral symmetry used in STVInt NBasis= 410 RedAO= T EigKep= 3.45D-04 NBF= 410 NBsUse= 410 1.00D-06 EigRej= -1.00D+00 NBFU= 410 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 428 428 428 428 428 MxSgAt= 35 MxSgA2= 35. 1 -9.42352992e-01 -1.79671768e-01 -3.51153356e-02 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 6 6 6 1 1 6 6 1 7 17 6 8 7 1 6 6 6 6 1 6 6 1 1 1 6 6 6 6 1 6 1 6 1 1 17 -0.000060967 -0.003365111 0.000460756 0.000034471 0.000182968 0.001125688 -0.001706447 0.009592365 0.000595789 -0.000243585 0.001135971 0.001659682 -0.000076641 0.000239169 0.000231369 -0.003144647 -0.008873540 -0.006059973 0.001140925 0.002014647 -0.001038073 -0.000064008 -0.000061934 0.000198959 0.001567815 0.003350074 0.002706617 -0.022468395 -0.066686506 0.059057469 0.002174648 -0.006476132 0.009896096 -0.006313867 -0.018547465 -0.013300169 0.016584415 0.048831568 -0.035543842 0.007763728 0.024490828 -0.015391385 -0.005710404 -0.014122626 -0.007553210 0.007455203 0.015193397 -0.009552191 0.000806951 0.003411985 -0.002895250 0.000389176 -0.000745650 0.007344866 0.001768097 0.009952767 0.006902001 -0.002710401 -0.002083626 -0.000095836 0.000997380 0.003698650 -0.001804826 0.000065171 -0.000090319 -0.000287960 0.000226926 -0.000644352 0.000395186 0.000136310 0.000346037 0.000512004 0.000386761 -0.000547285 0.003809445 0.000287892 0.001228893 -0.001053509 0.000661948 -0.000967360 -0.000638405 -0.000200879 -0.000179020 0.000832128 0.000054135 -0.000274031 -0.001147286 0.000471496 -0.000680571 0.000684382 0.000100731 0.000446964 0.000013026 -0.000636514 -0.000049392 0.000469468 0.000026664 -0.000174463 -0.000086654 0.000046755 0.000087817 0.000075284 0.000189156 0.000365283 -0.000521648 0.066686506 0.012022568 (Enter /home/support/apps/apps/gaussian/g16/l716.exe) Closed 1 1 1 -1798.00019874671 -1798.00019924234 -0.000000495633 -1798.00019927636 -0.000000034016 -1798.00019927882 -0.000000002466 -1798.00019927990 -0.000000001071 -1798.00019927993 -0.000000000035 -1798.00019928003 -0.000000000097 -1798.00019928 7 1.790463184525e+03 -8.300469101623e+03 2.675510999254e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 5368709120 LenX= 5368320353 LenY= 5368132423 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 /home/support/apps/apps/gaussian/g16/l716.exe) PT98958.100S 2024-04-18T13:48:17.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 C C C H H C C H N Cl C O N H C C C C H C C H H H C C C C H C H C H H Cl -0.123947 0.047426 0.079736 0.212003 0.196843 -0.045590 -0.142563 0.195928 -0.382680 0.030512 0.640649 -0.662871 -0.562338 0.208512 0.277322 -0.179427 -0.014770 -0.167428 0.215711 -0.162076 -0.156434 0.156153 0.158481 0.152929 -0.053234 -0.125807 -0.127585 -0.110372 0.176953 -0.108561 0.177276 -0.144123 0.191721 0.191495 -0.039844 -0.00000 -101.71258 -101.70705 -19.25650 -14.49311 -14.47581 -10.42295 -10.40887 -10.36538 -10.34907 -10.34813 -10.33771 -10.33292 -10.31814 -10.31657 -10.31546 -10.31157 -10.31145 -10.30870 -10.30861 -10.30192 -10.30185 -10.30049 -10.29867 -9.59725 -9.59196 -7.34509 -7.33971 -7.33569 -7.33518 -7.33032 -7.33007 -1.15780 -1.08391 -1.05090 -0.99799 -0.96771 -0.96473 -0.94076 -0.92972 -0.87545 -0.86856 -0.85916 -0.84590 -0.81745 -0.76883 -0.73624 -0.72476 -0.71979 -0.71195 -0.68082 -0.67114 -0.64630 -0.62412 -0.60454 -0.60057 -0.59024 -0.56989 -0.56605 -0.54825 -0.54465 -0.53806 -0.52786 -0.52118 -0.51611 -0.51349 -0.51205 -0.50324 -0.49864 -0.48976 -0.47256 -0.46423 -0.46189 -0.44532 -0.43832 -0.43356 -0.42603 -0.42045 -0.41062 -0.40077 -0.38769 -0.37831 -0.37503 -0.35705 -0.34603 -0.34066 -0.33856 -0.31989 -0.30228 0.02171 0.03142 0.03802 0.05181 0.05947 0.07773 0.08402 0.09041 0.09664 0.10262 0.11494 0.12595 0.13071 0.13888 0.14250 0.15368 0.16157 0.16867 0.17281 0.18224 0.19396 0.19912 0.20168 0.21478 0.22157 0.22207 0.22967 0.23130 0.23701 0.24175 0.24558 0.25504 0.25800 0.26840 0.28106 0.28312 0.29339 0.29465 0.30616 0.31433 0.32294 0.33358 0.33828 0.33990 0.34601 0.35622 0.36089 0.37486 0.37826 0.38782 0.39231 0.39896 0.39950 0.41029 0.42114 0.42688 0.43584 0.45563 0.46657 0.48869 0.53794 0.54795 0.56071 0.57419 0.58032 0.58437 0.60867 0.61993 0.62520 0.62621 0.63784 0.63944 0.64502 0.65615 0.66205 0.66605 0.67223 0.67413 0.67703 0.68068 0.68645 0.69041 0.69244 0.69592 0.70052 0.70372 0.71050 0.71266 0.71975 0.72333 0.72620 0.73270 0.73998 0.74714 0.75149 0.76266 0.76976 0.77230 0.77521 0.78793 0.79579 0.80109 0.80888 0.82214 0.82656 0.83891 0.85252 0.86999 0.87927 0.88050 0.89658 0.89952 0.90771 0.90947 0.92144 0.92614 0.92763 0.93836 0.94118 0.94709 0.95139 0.95323 0.95833 0.96334 0.96651 0.97245 0.98129 0.99153 0.99788 1.01110 1.01465 1.01684 1.03070 1.03751 1.04324 1.05025 1.06506 1.08058 1.08546 1.08868 1.09576 1.10747 1.11982 1.12881 1.14384 1.14616 1.16020 1.16630 1.16956 1.18472 1.19547 1.20654 1.21993 1.22695 1.23671 1.24724 1.26305 1.26825 1.28438 1.29980 1.30294 1.31106 1.31553 1.32482 1.32968 1.35242 1.35456 1.38358 1.40579 1.41626 1.41668 1.43699 1.44330 1.45087 1.46073 1.47601 1.47936 1.48631 1.49901 1.50251 1.50928 1.51366 1.52534 1.53445 1.54345 1.55314 1.57320 1.59382 1.61459 1.62382 1.63128 1.65535 1.69578 1.72754 1.78504 1.80075 1.81433 1.82317 1.84477 1.84803 1.86622 1.88101 1.88321 1.89183 1.89959 1.90800 1.92529 1.94196 1.96071 1.97210 1.97832 1.98598 1.99281 2.00500 2.01147 2.02223 2.03428 2.04790 2.05604 2.06035 2.06546 2.07263 2.08117 2.08634 2.10144 2.10398 2.12230 2.13019 2.13603 2.14802 2.15654 2.16006 2.17618 2.19274 2.23090 2.24051 2.25952 2.27144 2.31554 2.32899 2.35183 2.36148 2.37474 2.37641 2.38561 2.39060 2.39970 2.40741 2.41975 2.43469 2.46842 2.47561 2.48040 2.48401 2.49461 2.50179 2.51195 2.52151 2.52923 2.53436 2.54836 2.56329 2.56841 2.57422 2.58312 2.59080 2.59613 2.61584 2.62787 2.63298 2.64091 2.65149 2.65709 2.66570 2.68521 2.69093 2.70434 2.71869 2.72884 2.73847 2.75432 2.75928 2.76062 2.78082 2.78556 2.79405 2.81239 2.84090 2.84303 2.85840 2.88374 2.89665 2.92227 2.94277 2.99271 3.01080 3.07529 3.08632 3.13084 3.15290 3.15593 3.15965 3.22971 3.27625 3.28268 3.30671 3.32520 3.34463 3.35453 3.35909 3.36577 3.37711 3.43871 3.45519 3.47023 3.49169 3.57432 3.62009 3.68145 3.90256 3.90700 3.99420 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 C C C H H C C H N Cl C O N H C C C C H C C H H H C C C C H C H C H H Cl -0.106180 0.043528 0.024497 0.209526 0.191475 0.003401 -0.141701 0.192753 -0.405344 -0.016969 0.556336 -0.621853 -0.654998 0.397901 0.234002 -0.138662 0.015406 -0.161347 0.176765 -0.166690 -0.149865 0.164619 0.162426 0.162530 -0.006467 -0.142314 -0.124953 -0.119665 0.171029 -0.123305 0.181669 -0.147793 0.189271 0.192926 -0.041957 -0.00000 6.78161792e-01 1.13710725e+00 3.12203768e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7237 2.8902 7.9354 8.6195 -132.5381 -151.0849 -139.7488 11.3909 -20.0085 3.3680 8.5859 -9.9610 1.3751 11.3909 -20.0085 3.3680 -6.6402 92.8210 21.1628 15.0094 27.2293 108.6047 -19.4355 -21.3928 14.8219 -2.2313 -5752.6340 -4587.8356 -898.6558 179.0659 -267.0264 193.4198 6.6680 -75.7444 18.0085 -1861.3605 -1058.2136 -1011.2260 -104.2052 -85.5891 -18.9614 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