Gaussian 16 GINC-KWY-DESKTOP KWY Title Card Required ES64L-G16RevC.01 23-Oct-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 19 19 (5D, 7F) def2SVP RM062X def2SVP FOpt # opt freq scrf=(smd,solvent=n-pentane) nosymm def2svp m062x 186.9797 0 1 AuxInfo=1/0/N:1;4;8;9;11;13;17;18;19;2;3;5;6;7;10;12;14;15;16/rA:19nC0O0O0C0H0H0H0C0C0H0C0H0C0H0H0H0C0Cl0Cl0/rB:;;;;;;;;;;;;;;;;;;/rC:2.4786,-.3646,.019;3.0766,-1.0889,-.7332;2.9947,.7562,.5292;4.3136,1.0898,.1364;4.5522,2.037,.6311;5.0252,.3119,.4462;4.374,1.2075,-.9546;1.0596,-.5532,.4423;.5527,.2192,1.4156;-.5054,.1695,1.6837;-.7133,-.3347,-1.0188;-.2219,.439,-1.6165;.1765,-1.4086,-.459;-.3906,-2.1574,.1098;.7905,-1.9128,-1.2139;1.1893,.8993,1.9799;-1.8821,.0089,-.482;-2.4209,1.6528,-.432;-2.8372,-1.0683,.4762; /home/kwy/g16/g16 Output=/mnt/Data/PCQC/IRC_Fine2/data/P.log chk=P.chk # opt freq scrf=(smd,solvent=n-pentane) nosymm def2svp m062x 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=43,7=101,11=2,25=1,30=1,70=32201,71=1,72=152,74=-55/1,2,3 4//1 5/5=2,38=5,53=152/2 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=43,7=101,11=2,25=1,30=1,70=32205,71=1,72=152,74=-55/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=152/2 7/30=1/1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Title Card Required Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 3 4 4 4 8 8 9 9 11 11 11 13 13 17 17 2 3 8 4 5 6 7 9 13 10 16 12 13 17 14 15 18 19 1.2034 1.3352 1.4928 1.4161 1.095 1.0988 1.099 1.3419 1.5244 1.0927 1.0891 1.0942 1.5027 1.3312 1.0981 1.096 1.7307 1.7294 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 1 3 3 3 5 5 6 1 1 9 8 8 10 12 12 13 8 8 8 11 11 14 11 11 18 1 1 1 3 4 4 4 4 4 4 8 8 8 9 9 9 11 11 11 13 13 13 13 13 13 17 17 17 3 8 8 4 5 6 7 6 7 7 9 13 13 10 16 16 13 17 17 11 14 15 14 15 15 18 19 19 123.5027 125.0047 111.4153 116.8594 106.3423 110.9826 110.5957 110.119 110.1183 108.6747 119.4715 116.9951 122.2083 121.1629 120.9616 117.86 116.2874 115.5921 123.6482 99.3395 112.0599 109.9301 111.9895 113.8195 109.4148 122.0194 123.1962 113.8065 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 8 2 2 3 3 1 1 1 1 1 13 13 1 1 1 9 9 9 12 12 12 17 17 17 12 12 13 13 1 1 1 1 1 1 3 3 3 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 11 3 3 8 8 8 8 4 4 4 9 9 9 9 13 13 13 13 13 13 13 13 13 13 13 13 17 17 17 17 4 4 9 13 9 13 5 6 7 10 16 10 16 11 14 15 11 14 15 8 14 15 8 14 15 18 19 18 19 0.57 -176.3721 171.5065 -21.3425 -11.6066 155.5445 178.7829 -61.4571 59.2381 174.2688 -7.1938 7.8127 -173.6499 -109.4859 132.0837 10.1831 57.2866 -61.1437 176.9557 62.6937 -178.8234 -54.0642 -92.4735 26.0094 150.7686 -13.0113 179.0095 142.3118 -25.6674 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 19 1.00e+00 60 F Berny optimization. local minimum Step number 25 out of a maximum of 85 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00295 0.00394 0.00702 0.01109 0.01665 0.01790 0.02453 0.03012 0.03034 0.03870 0.05660 0.06086 0.06571 0.06863 0.09525 0.10258 0.10648 0.12796 0.15035 0.15859 0.15938 0.16014 0.16036 0.16047 0.20265 0.22242 0.23320 0.25071 0.25240 0.25708 0.27183 0.28100 0.30425 0.31182 0.32424 0.33777 0.33793 0.33873 0.33994 0.34159 0.34245 0.34359 0.34622 0.34910 0.35709 0.40951 0.43087 0.57606 0.58382 0.61664 1.02951 -5.35523009e-10 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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 2.27831 2.51860 2.82621 2.68461 2.06860 2.07609 2.07593 2.52323 2.85427 2.06396 2.06127 2.06190 2.84702 2.51670 2.07477 2.07639 3.26866 3.27538 2.14900 2.14762 1.98655 2.02217 1.85574 1.93129 1.93106 1.92421 1.92415 1.89747 2.12183 1.99495 2.16621 2.10841 2.11004 2.06474 2.07350 2.04842 2.16032 1.94284 1.90294 1.90520 1.92364 1.89311 1.89545 2.14521 2.14402 1.99395 0.00160 3.13855 3.13598 -0.02612 -0.00096 3.12012 3.13969 -1.05390 1.05029 3.13733 -0.00407 0.01832 -3.12308 -1.15793 2.99942 0.93133 1.96256 -0.16328 -2.23137 1.62207 -2.54734 -0.47434 -1.47130 0.64247 2.71546 0.02902 -3.11154 3.12304 -0.01752 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -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 -0.00003 -0.00004 -0.00003 -0.00002 -0.00003 -0.00002 0.00002 0.00001 -0.00000 -0.00001 0.00005 0.00006 0.00006 0.00007 0.00007 0.00008 0.00007 0.00007 0.00006 0.00008 0.00008 0.00008 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00002 0.00002 0.00003 0.00003 0.00009 0.00010 0.00010 0.00002 0.00001 0.00002 0.00001 -0.00000 0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00000 -0.00002 -0.00002 0.00004 0.00003 0.00003 0.00004 0.00002 -0.00001 -0.00002 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00007 0.00007 0.00007 0.00003 0.00002 0.00002 0.00001 0.00005 0.00007 0.00008 0.00006 0.00008 0.00009 0.00007 0.00005 0.00005 0.00013 0.00011 0.00011 0.00005 0.00003 -0.00001 -0.00003 2.27831 2.51860 2.82621 2.68461 2.06860 2.07609 2.07593 2.52323 2.85427 2.06396 2.06127 2.06190 2.84702 2.51670 2.07477 2.07639 3.26866 3.27538 2.14899 2.14764 1.98654 2.02216 1.85574 1.93129 1.93106 1.92421 1.92414 1.89746 2.12184 1.99495 2.16620 2.10840 2.11004 2.06474 2.07350 2.04842 2.16031 1.94284 1.90292 1.90520 1.92363 1.89313 1.89544 2.14521 2.14403 1.99395 0.00160 3.13853 3.13596 -0.02612 -0.00097 3.12012 3.13976 -1.05383 1.05037 3.13737 -0.00405 0.01834 -3.12308 -1.15788 2.99949 0.93140 1.96262 -0.16320 -2.23128 1.62214 -2.54729 -0.47430 -1.47118 0.64257 2.71557 0.02907 -3.11151 3.12303 -0.01755 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.000417 0.000097 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.501361e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 3 4 4 4 8 8 9 9 11 11 11 13 13 17 17 2 3 8 4 5 6 7 9 13 10 16 12 13 17 14 15 18 19 1.2056 1.3328 1.4956 1.4206 1.0947 1.0986 1.0985 1.3352 1.5104 1.0922 1.0908 1.0911 1.5066 1.3318 1.0979 1.0988 1.7297 1.7333 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 3 3 3 5 5 6 1 1 9 8 8 10 12 12 13 8 8 8 11 11 14 11 11 18 1 1 1 3 4 4 4 4 4 4 8 8 8 9 9 9 11 11 11 13 13 13 13 13 13 17 17 17 3 8 8 4 5 6 7 6 7 7 9 13 13 10 16 16 13 17 17 11 14 15 14 15 15 18 19 19 123.1287 123.0497 113.821 115.8621 106.326 110.6546 110.6417 110.2494 110.2456 108.7167 121.5719 114.3021 124.1146 120.8028 120.8964 118.3008 118.8025 117.3659 123.777 111.3163 109.0301 109.1599 110.2163 108.4673 108.6012 122.9118 122.8435 114.2447 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 8 2 2 3 3 1 1 1 1 1 13 13 1 1 1 9 9 9 12 12 12 17 17 17 12 12 13 1 1 1 1 1 1 3 3 3 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 3 3 8 8 8 8 4 4 4 9 9 9 9 13 13 13 13 13 13 13 13 13 13 13 13 17 17 17 4 4 9 13 9 13 5 6 7 10 16 10 16 11 14 15 11 14 15 8 14 15 8 14 15 18 19 18 0.0918 179.8254 179.6787 -1.4963 -0.0552 178.7698 179.8909 -60.384 60.1774 179.756 -0.233 1.0495 -178.9396 -66.3446 171.854 53.3611 112.4463 -9.3552 -127.8481 92.938 -145.9518 -27.1778 -84.2995 36.8106 155.5847 1.6627 -178.2779 178.9369 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 186.9797 AuxInfo=1/0/N:1;4;8;9;11;13;17;18;19;2;3;5;6;7;10;12;14;15;16/rA:19nC0O0O0C0H0H0H0C0C0H0C0H0C0H0H0H0C0Cl0Cl0/rB:;;;;;;;;;;;;;;;;;;/rC:2.4786,-.3646,.019;3.0767,-1.0889,-.7332;2.9947,.7562,.5292;4.3137,1.0898,.1364;4.5522,2.037,.6311;5.0252,.3119,.4462;4.374,1.2075,-.9547;1.0596,-.5532,.4423;.5528,.2192,1.4156;-.5054,.1695,1.6837;-.7133,-.3347,-1.0188;-.2219,.439,-1.6165;.1765,-1.4086,-.459;-.3906,-2.1573,.1098;.7905,-1.9128,-1.2139;1.1893,.8993,1.9799;-1.8821,.0089,-.482;-2.4209,1.6528,-.432;-2.8372,-1.0683,.4762; 0.000000 1.203382 0.000000 1.335217 2.237127 0.000000 2.344457 2.652012 1.416051 0.000000 3.231463 3.716219 2.019089 1.094969 0.000000 2.669288 2.673960 2.080136 1.098824 1.798358 0.000000 2.648034 2.646816 2.075554 1.099013 1.798504 1.785663 0.000000 1.492782 2.395308 2.338104 3.658143 4.352380 4.058847 4.004616 0.000000 2.449559 3.563547 2.652800 4.066800 4.462673 4.577208 4.604022 1.341941 0.000000 3.458452 4.500706 3.732034 5.144382 5.493176 5.669133 5.643323 2.124265 1.092734 0.000000 3.356508 3.874787 4.163613 5.351066 6.006064 5.957707 5.316322 2.307714 2.799297 2.756920 0.000000 3.257825 3.741005 3.879590 4.905854 5.513392 5.639392 4.706500 2.620152 3.137207 3.323226 1.094239 0.000000 2.572556 2.930586 3.688487 4.869536 5.675140 5.223881 4.970784 1.524400 2.511029 2.747023 1.502742 2.216322 0.000000 3.384460 3.724812 4.486078 5.716185 6.503527 5.961617 5.929325 2.187906 2.871065 2.811474 2.167890 3.122425 1.098078 0.000000 2.601284 2.477173 3.875611 4.821985 5.758101 5.063371 4.758688 2.159616 3.393566 3.796204 2.188529 2.591899 1.095971 1.790811 0.000000 2.665500 3.856962 2.320482 3.632705 3.797724 4.172657 4.341554 2.119125 1.089089 1.868814 3.759634 3.890685 3.507136 3.916153 4.274011 0.000000 4.405225 5.084988 5.036267 6.319626 6.837543 6.975903 6.387368 3.134253 3.094127 2.571193 1.331244 2.056222 2.499477 2.695792 3.372092 4.035741 0.000000 5.317763 6.150677 5.572870 6.781918 7.064131 7.616650 6.829534 4.212411 3.783046 3.216357 2.685245 2.777035 4.014859 4.351169 4.861868 4.406660 1.730667 0.000000 5.381610 6.036264 6.110843 7.477106 8.016831 7.982612 7.695951 3.930792 3.745891 2.902938 2.698870 3.672971 3.173719 2.702954 4.090170 4.727041 1.729371 2.898645 0.000000 1.6413494 0.3897322 0.3516528 -10.65759 -10.60881 -10.58177 -10.58094 -10.57569 -10.57209 -9.82555 -9.82276 -7.55255 -7.54986 -7.54569 -7.54548 -7.54286 -7.54253 -1.22882 -1.13114 -1.02074 -0.93396 -0.92924 -0.85859 -0.80949 -0.76739 -0.69677 -0.63702 -0.62656 -0.58556 -0.57442 -0.56500 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1.89208 1.91455 1.93941 1.96896 1.97180 1.98070 2.00302 2.06241 2.07779 2.10554 2.12773 2.14766 2.19322 2.23786 2.24039 2.25905 2.30660 2.34238 2.38207 2.39088 2.41116 2.44217 2.50044 2.53723 2.60955 2.61994 2.68511 2.70248 2.71109 2.75623 2.75819 2.77328 2.83802 2.87916 2.90986 2.95334 2.96829 3.00506 3.03780 3.06108 3.08739 3.22901 3.25381 3.28540 3.49506 3.67554 3.72275 1.5355 1.4060 0.8907 2.2645 -76.4396 -77.4612 -77.0167 8.5476 1.9537 -1.1918 0.5329 -0.4887 -0.0442 8.5476 1.9537 -1.1918 29.0107 7.0692 1.2274 -8.9122 34.2597 15.4992 -8.0128 5.2116 2.5457 -3.9184 -2677.0180 -573.7320 -300.5030 116.3980 4.9870 -14.3675 -0.8787 -40.7336 1.6602 -568.9981 -543.2465 -148.2799 -21.8554 -7.9125 -0.2437 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 186.9797 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2.114086 1.092202 0.000000 3.072552 3.018211 4.272806 5.228958 6.138825 5.539802 5.091566 2.491091 3.500808 3.760526 0.000000 3.212663 2.743196 4.448531 5.144348 6.141678 5.345929 4.855158 3.113715 4.295289 4.713913 1.091110 0.000000 2.525346 2.798889 3.713351 4.859026 5.711715 5.054957 5.044164 1.510413 2.515235 2.759462 1.506579 2.245948 0.000000 3.450484 3.869720 4.500714 5.757099 6.522715 5.982046 6.018293 2.137340 2.623970 2.410454 2.149051 3.069891 1.097924 0.000000 2.725706 2.667523 3.982392 4.955158 5.884075 4.909114 5.187348 2.139635 3.251340 3.571724 2.127399 2.427625 1.098776 1.783918 0.000000 2.699641 3.901103 2.398254 3.742805 3.925083 4.356009 4.361863 2.113856 1.090777 1.874123 4.394645 5.088214 3.507333 3.710922 4.157173 0.000000 4.013277 4.131712 5.029214 6.034735 6.840451 6.518700 5.812349 3.273195 3.921581 3.960456 1.331779 2.073660 2.504878 2.712684 3.338699 4.780337 0.000000 5.248434 5.140821 6.187542 6.961456 7.766891 7.491492 6.486921 4.821864 5.499888 5.596500 2.696066 2.815131 4.120702 4.410528 4.798995 6.237880 1.729699 0.000000 4.749877 5.239002 5.541677 6.757780 7.388396 7.349192 6.713460 3.608548 3.658865 3.270354 2.698451 3.684003 3.116176 2.759909 4.135433 4.500168 1.733259 2.908302 0.000000 1.3744194 0.4234778 0.3690963 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 6 8 8 6 1 1 1 6 6 1 6 1 6 1 1 1 6 17 17 0.000183620 0.000992266 -0.000381344 -0.000310749 -0.000005471 -0.000228521 0.002685333 0.000075291 0.000667301 0.002144917 -0.001374195 -0.000547114 0.000092730 -0.000107160 -0.000056888 0.000056766 -0.000113447 0.000004736 0.000045867 -0.000081679 -0.000014663 -0.001439763 0.004969326 0.005048274 0.004572838 -0.007830850 0.001766976 0.000259970 -0.000285006 0.000462696 -0.001510623 0.002988018 -0.001293895 -0.000183358 -0.000708406 0.000433954 0.000398754 0.002291836 -0.001548770 0.000320987 0.000870042 -0.000706013 0.000073523 0.000022307 -0.000314384 0.000337826 -0.000069385 0.000453626 -0.001374118 0.000159777 0.000494670 -0.005037169 -0.000302267 -0.007699451 -0.001317350 -0.001490998 0.003458808 0.007830850 0.002215631 7 -1341.57416736 PT12513.100S 2024-10-23T15:48:31.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 C O O C H H H C C H C H C H H H C Cl Cl 0.299006 -0.260030 -0.355699 0.123984 0.064957 0.060880 0.059582 -0.259643 0.009650 0.065689 0.037568 0.056690 0.079387 0.072067 0.069410 0.078375 -0.075266 -0.064507 -0.062099 -0.00000 -10.65886 -10.60805 -10.57826 -10.57679 -10.57150 -10.56962 -9.82416 -9.81998 -7.55119 -7.54710 -7.54424 -7.54413 -7.53992 -7.53988 -1.22815 -1.12931 -1.01691 -0.93114 -0.92043 -0.85804 -0.81218 -0.76152 -0.69688 -0.63686 -0.62641 -0.57832 -0.57178 -0.56298 -0.55896 -0.52931 -0.51126 -0.49856 -0.48209 -0.47314 -0.45883 -0.44435 -0.43240 -0.42284 -0.40381 -0.39240 -0.37620 -0.37304 -0.35904 -0.33501 -0.30320 -0.00836 0.03198 0.07836 0.09807 0.11757 0.12100 0.12869 0.15424 0.16061 0.16987 0.17675 0.19087 0.19490 0.20055 0.25620 0.30152 0.32136 0.34629 0.34992 0.36301 0.36822 0.39213 0.44192 0.46047 0.47778 0.48364 0.49339 0.50620 0.52260 0.53986 0.55112 0.57199 0.58101 0.59425 0.60278 0.63000 0.66054 0.66435 0.68719 0.69081 0.69739 0.70089 0.70847 0.71107 0.72238 0.72756 0.73013 0.73629 0.74886 0.76428 0.78143 0.79238 0.79995 0.80868 0.82435 0.83164 0.84086 0.85127 0.86152 0.86802 0.87470 0.89331 0.90642 0.91774 0.92608 0.96367 1.01835 1.03992 1.05494 1.09592 1.10939 1.12428 1.12914 1.17144 1.23030 1.24750 1.25910 1.27908 1.30397 1.31888 1.33365 1.34908 1.39199 1.41420 1.43149 1.47810 1.50271 1.52544 1.56489 1.59983 1.61614 1.64332 1.65753 1.70620 1.71720 1.74528 1.76512 1.77359 1.78125 1.80720 1.82011 1.82628 1.84262 1.86819 1.88609 1.90810 1.93443 1.94142 1.94955 1.97947 1.98934 2.00710 2.05298 2.08320 2.09604 2.12419 2.14965 2.19191 2.23060 2.25695 2.28365 2.30572 2.34255 2.37368 2.39058 2.40643 2.41959 2.46769 2.55829 2.59329 2.61085 2.68567 2.70891 2.71563 2.75964 2.77540 2.79039 2.84053 2.90757 2.92079 2.94785 2.96444 3.01444 3.03079 3.08827 3.10557 3.23312 3.25242 3.27578 3.49944 3.69002 3.72487 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 C O O C H H H C C H C H C H H H C Cl Cl 0.294282 -0.267501 -0.351517 0.126391 0.064470 0.060251 0.061659 -0.216817 -0.017410 0.059162 -0.027077 0.063738 0.109098 0.046587 0.066837 0.073007 -0.010992 -0.065741 -0.068427 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9278 -0.1802 1.7222 2.5913 -72.3518 -75.4788 -77.2660 5.7332 1.2054 -0.5584 2.6804 -0.4466 -2.2338 5.7332 1.2054 -0.5584 33.0480 -39.9135 61.4941 -1.6045 8.1582 26.7672 -17.6015 -11.9417 15.0830 -0.1850 -2284.3200 -389.4204 -764.3610 113.3577 -195.2295 26.5990 82.0187 -188.6800 78.8554 -458.4181 -573.9045 -195.5740 22.0017 -67.4826 8.6637 0 -1341.5741674 9.434E-9 3.43E-6 1.9928293,-0.3320471,-1.6607822,4.2624773,0.8962014,-0.4151673 C01 [X(C7H8Cl2O2)] 0.7584568 -0.0708989 0.6775841 -0.000000922 -0.000002122 -0.000000876 0.000003406 -0.000001617 0.000001948 -0.000002085 0.000005732 -0.000000321 -0.000002508 -0.000001915 -0.000000562 -0.000001452 0.000004411 -0.000002474 -0.000000205 0.000001599 0.000001069 -0.000000424 0.000000505 -0.000003349 0.000001415 0.000003747 0.000004548 -0.000002026 0.000005133 -0.000000081 -0.000001521 0.000005446 -0.000000098 -0.000000186 -0.000008141 -0.000001815 0.000003146 -0.000006245 0.000001484 0.000001493 -0.000001204 0.000001627 0.000001929 0.000001522 0.000003113 0.000001556 -0.000003107 0.000007187 -0.000001946 0.000008556 -0.000000813 0.000000071 -0.000003567 0.000001534 0.000000396 -0.000008919 -0.000007494 -0.000000138 0.000000183 -0.000004629 186.9797 AuxInfo=1/0/N:1;4;8;9;11;13;17;18;19;2;3;5;6;7;10;12;14;15;16/rA:19nC0O0O0C0H0H0H0C0C0H0C0H0C0H0H0H0C0Cl0Cl0/rB:;;;;;;;;;;;;;;;;;;/rC:2.2268,-.0395,-.0411;2.4096,-.2797,-1.2083;3.0624,.6971,.6906;4.2045,1.1984,.0104;4.7734,1.7742,.7473;4.8152,.3735,-.3814;3.9045,1.8434,-.8267;1.0437,-.5467,.7204;.8737,-.2677,2.015;.0028,-.6415,2.558;-.5993,-.509,-1.1516;-.1609,-.4577,-2.1495;.0743,-1.3587,-.1057;-.6753,-1.8066,.5598;.6205,-2.1663,-.6122;1.6001,.3389,2.5574;-1.6798,.234,-.9187;-2.4197,1.2224,-2.1301;-2.4642,.2941,.6257; Gaussian 16 GINC-KWY-DESKTOP KWY Title Card Required ES64L-G16RevC.01 RM062X def2SVP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM062X/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 186.9797 AuxInfo=1/0/N:1;4;8;9;11;13;17;18;19;2;3;5;6;7;10;12;14;15;16/rA:19nC0O0O0C0H0H0H0C0C0H0C0H0C0H0H0H0C0Cl0Cl0/rB:;;;;;;;;;;;;;;;;;;/rC:2.2268,-.0395,-.0411;2.4096,-.2797,-1.2083;3.0624,.6971,.6906;4.2045,1.1984,.0104;4.7734,1.7742,.7473;4.8152,.3735,-.3814;3.9045,1.8434,-.8267;1.0437,-.5467,.7204;.8737,-.2677,2.015;.0028,-.6415,2.558;-.5993,-.509,-1.1516;-.1609,-.4577,-2.1495;.0743,-1.3587,-.1057;-.6753,-1.8066,.5598;.6205,-2.1663,-.6122;1.6001,.3389,2.5574;-1.6798,.2339,-.9187;-2.4197,1.2224,-2.1301;-2.4642,.2941,.6257; Title Card Required Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 3 4 4 4 8 8 9 9 11 11 11 13 13 17 17 2 3 8 4 5 6 7 9 13 10 16 12 13 17 14 15 18 19 1.2056 1.3328 1.4956 1.4206 1.0947 1.0986 1.0985 1.3352 1.5104 1.0922 1.0908 1.0911 1.5066 1.3318 1.0979 1.0988 1.7297 1.7333 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 1 3 3 3 5 5 6 1 1 9 8 8 10 12 12 13 8 8 8 11 11 14 11 11 18 1 1 1 3 4 4 4 4 4 4 8 8 8 9 9 9 11 11 11 13 13 13 13 13 13 17 17 17 3 8 8 4 5 6 7 6 7 7 9 13 13 10 16 16 13 17 17 11 14 15 14 15 15 18 19 19 123.1287 123.0497 113.821 115.8621 106.326 110.6546 110.6417 110.2494 110.2456 108.7167 121.5719 114.3021 124.1146 120.8028 120.8964 118.3008 118.8025 117.3659 123.777 111.3163 109.0301 109.1599 110.2163 108.4673 108.6012 122.9118 122.8435 114.2447 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 2 8 2 2 3 3 1 1 1 1 1 13 13 1 1 1 9 9 9 12 12 12 17 17 17 12 12 13 13 1 1 1 1 1 1 3 3 3 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 11 3 3 8 8 8 8 4 4 4 9 9 9 9 13 13 13 13 13 13 13 13 13 13 13 13 17 17 17 17 4 4 9 13 9 13 5 6 7 10 16 10 16 11 14 15 11 14 15 8 14 15 8 14 15 18 19 18 19 0.0918 179.8254 179.6787 -1.4963 -0.0552 178.7698 179.8909 -60.384 60.1774 179.756 -0.233 1.0495 -178.9396 -66.3446 171.854 53.3611 112.4463 -9.3552 -127.8481 92.938 -145.9518 -27.1778 -84.2995 36.8106 155.5847 1.6627 -178.2779 178.9369 -1.0036 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00266 0.00330 0.00427 0.00729 0.01715 0.01746 0.02155 0.02972 0.03026 0.04358 0.04777 0.05388 0.05931 0.06864 0.08186 0.08212 0.08396 0.10129 0.10795 0.12152 0.12520 0.13398 0.14171 0.17581 0.18535 0.18927 0.19011 0.19087 0.21695 0.23333 0.25638 0.26067 0.28357 0.28941 0.31282 0.32711 0.34454 0.34838 0.34994 0.35066 0.35513 0.35899 0.36768 0.36958 0.37271 0.40112 0.42645 0.51725 0.65718 0.66947 0.94379 Angle between quadratic step and forces= 70.83 degrees. 1 2 0.00017850 0.00000002 0.00000002 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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 2.27831 2.51860 2.82621 2.68461 2.06860 2.07609 2.07593 2.52323 2.85427 2.06396 2.06127 2.06190 2.84702 2.51670 2.07477 2.07639 3.26866 3.27538 2.14900 2.14762 1.98655 2.02217 1.85574 1.93129 1.93106 1.92421 1.92415 1.89747 2.12183 1.99495 2.16621 2.10841 2.11004 2.06474 2.07350 2.04842 2.16032 1.94284 1.90294 1.90520 1.92364 1.89311 1.89545 2.14521 2.14402 1.99395 0.00160 3.13855 3.13598 -0.02612 -0.00096 3.12012 3.13969 -1.05390 1.05029 3.13733 -0.00407 0.01832 -3.12308 -1.15793 2.99942 0.93133 1.96256 -0.16328 -2.23137 1.62207 -2.54734 -0.47434 -1.47130 0.64247 2.71546 0.02902 -3.11154 3.12304 -0.01752 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00004 -0.00005 -0.00004 -0.00003 -0.00004 -0.00003 0.00037 0.00038 0.00038 0.00003 0.00002 0.00002 0.00001 0.00007 0.00009 0.00010 0.00008 0.00010 0.00011 0.00010 0.00008 0.00007 0.00016 0.00013 0.00013 0.00005 0.00004 -0.00000 -0.00002 -0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00004 -0.00005 -0.00004 -0.00003 -0.00004 -0.00003 0.00037 0.00038 0.00038 0.00003 0.00002 0.00002 0.00001 0.00007 0.00009 0.00010 0.00008 0.00010 0.00011 0.00010 0.00008 0.00007 0.00016 0.00013 0.00013 0.00005 0.00004 -0.00000 -0.00002 2.27831 2.51860 2.82620 2.68460 2.06860 2.07609 2.07593 2.52323 2.85427 2.06396 2.06127 2.06190 2.84702 2.51670 2.07477 2.07639 3.26866 3.27537 2.14900 2.14764 1.98654 2.02216 1.85574 1.93130 1.93106 1.92422 1.92413 1.89746 2.12184 1.99495 2.16619 2.10839 2.11005 2.06475 2.07350 2.04842 2.16031 1.94284 1.90292 1.90521 1.92363 1.89313 1.89544 2.14520 2.14403 1.99395 0.00156 3.13849 3.13594 -0.02615 -0.00100 3.12009 3.14005 -1.05352 1.05068 3.13736 -0.00404 0.01834 -3.12307 -1.15786 2.99951 0.93143 1.96263 -0.16318 -2.23126 1.62218 -2.54726 -0.47427 -1.47115 0.64260 2.71559 0.02907 -3.11150 3.12304 -0.01754 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.000608 0.000179 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.327520e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 3 4 4 4 8 8 9 9 11 11 11 13 13 17 17 2 3 8 4 5 6 7 9 13 10 16 12 13 17 14 15 18 19 1.2056 1.3328 1.4956 1.4206 1.0947 1.0986 1.0985 1.3352 1.5104 1.0922 1.0908 1.0911 1.5066 1.3318 1.0979 1.0988 1.7297 1.7333 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 3 3 3 5 5 6 1 1 9 8 8 10 12 12 13 8 8 8 11 11 14 11 11 18 1 1 1 3 4 4 4 4 4 4 8 8 8 9 9 9 11 11 11 13 13 13 13 13 13 17 17 17 3 8 8 4 5 6 7 6 7 7 9 13 13 10 16 16 13 17 17 11 14 15 14 15 15 18 19 19 123.1287 123.0497 113.821 115.8621 106.326 110.6546 110.6417 110.2494 110.2456 108.7167 121.5719 114.3021 124.1146 120.8028 120.8964 118.3008 118.8025 117.3659 123.777 111.3163 109.0301 109.1599 110.2163 108.4673 108.6012 122.9118 122.8435 114.2447 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 8 2 2 3 3 1 1 1 1 1 13 13 1 1 1 9 9 9 12 12 12 17 17 17 12 12 13 1 1 1 1 1 1 3 3 3 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 3 3 8 8 8 8 4 4 4 9 9 9 9 13 13 13 13 13 13 13 13 13 13 13 13 17 17 17 4 4 9 13 9 13 5 6 7 10 16 10 16 11 14 15 11 14 15 8 14 15 8 14 15 18 19 18 0.0918 179.8254 179.6787 -1.4963 -0.0552 178.7698 179.8909 -60.384 60.1774 179.756 -0.233 1.0495 -178.9396 -66.3446 171.854 53.3611 112.4463 -9.3552 -127.8481 92.938 -145.9518 -27.1778 -84.2995 36.8106 155.5847 1.6627 -178.2779 178.9369 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 def2SVP (5D, 7F) 19 19 19 1.00e+00 60 F 0.000000 1.205628 0.000000 1.332786 2.232983 0.000000 2.333742 2.625168 1.420635 0.000000 3.224355 3.691941 2.022563 1.094655 0.000000 2.643180 2.626285 2.079957 1.098622 1.799362 0.000000 2.641483 2.624470 2.079732 1.098534 1.799249 1.785579 0.000000 1.495565 2.378435 2.371311 3.679639 4.392923 4.035449 4.036127 0.000000 2.471971 3.570625 2.734159 4.154774 4.580862 4.657230 4.660287 1.335237 0.000000 3.473290 4.484308 3.826248 5.246825 5.645560 5.729704 5.731847 2.114086 1.092202 0.000000 3.072552 3.018211 4.272806 5.228958 6.138825 5.539802 5.091566 2.491091 3.500808 3.760526 0.000000 3.212663 2.743196 4.448531 5.144348 6.141678 5.345929 4.855158 3.113715 4.295289 4.713913 1.091110 0.000000 2.525346 2.798889 3.713351 4.859026 5.711715 5.054957 5.044164 1.510413 2.515235 2.759462 1.506579 2.245948 0.000000 3.450484 3.869720 4.500714 5.757099 6.522715 5.982046 6.018293 2.137340 2.623970 2.410454 2.149051 3.069891 1.097924 0.000000 2.725706 2.667523 3.982392 4.955158 5.884075 4.909114 5.187348 2.139635 3.251340 3.571724 2.127399 2.427625 1.098776 1.783918 0.000000 2.699641 3.901103 2.398254 3.742805 3.925083 4.356009 4.361863 2.113856 1.090777 1.874123 4.394645 5.088214 3.507333 3.710922 4.157173 0.000000 4.013277 4.131712 5.029214 6.034735 6.840451 6.518700 5.812349 3.273195 3.921581 3.960456 1.331779 2.073660 2.504878 2.712684 3.338699 4.780337 0.000000 5.248434 5.140821 6.187542 6.961456 7.766891 7.491492 6.486921 4.821864 5.499888 5.596500 2.696066 2.815131 4.120702 4.410528 4.798995 6.237880 1.729699 0.000000 4.749877 5.239002 5.541677 6.757780 7.388396 7.349192 6.713460 3.608548 3.658865 3.270354 2.698451 3.684003 3.116176 2.759909 4.135433 4.500168 1.733259 2.908302 0.000000 1.3744194 0.4234778 0.3690963 1 -1341.57416736 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 1.8371, EpsInf= 1.8428) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=263274693. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 1.27D-14 1.67D-09 XBig12= 6.57D+01 4.21D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.27D-14 1.67D-09 XBig12= 7.81D+00 5.25D-01. 57 vectors produced by pass 2 Test12= 1.27D-14 1.67D-09 XBig12= 2.06D-01 7.57D-02. 57 vectors produced by pass 3 Test12= 1.27D-14 1.67D-09 XBig12= 2.33D-03 6.95D-03. 57 vectors produced by pass 4 Test12= 1.27D-14 1.67D-09 XBig12= 1.40D-05 5.42D-04. 57 vectors produced by pass 5 Test12= 1.27D-14 1.67D-09 XBig12= 4.60D-08 2.22D-05. 34 vectors produced by pass 6 Test12= 1.27D-14 1.67D-09 XBig12= 1.31D-10 1.30D-06. 4 vectors produced by pass 7 Test12= 1.27D-14 1.67D-09 XBig12= 3.32D-13 6.07D-08. 2 vectors produced by pass 8 Test12= 1.27D-14 1.67D-09 XBig12= 9.43D-16 3.52D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 382 with 60 vectors. Isotropic polarizability for W= 0.000000 104.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT2122.600S 2024-10-23T15:49:14.000 -10.65886 -10.60805 -10.57826 -10.57679 -10.57150 -10.56962 -9.82416 -9.81998 -7.55119 -7.54710 -7.54424 -7.54413 -7.53992 -7.53988 -1.22815 -1.12931 -1.01691 -0.93114 -0.92043 -0.85804 -0.81218 -0.76152 -0.69688 -0.63686 -0.62641 -0.57832 -0.57178 -0.56298 -0.55896 -0.52931 -0.51126 -0.49856 -0.48209 -0.47314 -0.45883 -0.44435 -0.43240 -0.42284 -0.40381 -0.39240 -0.37620 -0.37304 -0.35904 -0.33501 -0.30320 -0.00836 0.03198 0.07836 0.09807 0.11757 0.12100 0.12869 0.15424 0.16061 0.16987 0.17675 0.19087 0.19490 0.20055 0.25620 0.30152 0.32136 0.34629 0.34992 0.36301 0.36822 0.39213 0.44192 0.46047 0.47778 0.48364 0.49339 0.50620 0.52260 0.53986 0.55112 0.57199 0.58101 0.59425 0.60278 0.63000 0.66054 0.66435 0.68719 0.69081 0.69739 0.70090 0.70847 0.71107 0.72238 0.72756 0.73013 0.73629 0.74886 0.76428 0.78143 0.79238 0.79995 0.80868 0.82435 0.83164 0.84086 0.85127 0.86152 0.86802 0.87470 0.89331 0.90642 0.91774 0.92608 0.96367 1.01835 1.03992 1.05494 1.09592 1.10939 1.12428 1.12914 1.17144 1.23030 1.24750 1.25910 1.27908 1.30397 1.31888 1.33365 1.34908 1.39199 1.41420 1.43149 1.47810 1.50271 1.52544 1.56489 1.59983 1.61614 1.64332 1.65753 1.70620 1.71720 1.74528 1.76512 1.77359 1.78125 1.80720 1.82011 1.82628 1.84262 1.86819 1.88609 1.90810 1.93443 1.94142 1.94955 1.97947 1.98934 2.00710 2.05298 2.08320 2.09604 2.12419 2.14965 2.19191 2.23060 2.25695 2.28365 2.30572 2.34255 2.37368 2.39058 2.40643 2.41959 2.46769 2.55829 2.59329 2.61085 2.68567 2.70891 2.71563 2.75964 2.77540 2.79039 2.84053 2.90757 2.92079 2.94785 2.96444 3.01444 3.03079 3.08827 3.10557 3.23312 3.25242 3.27578 3.49944 3.69002 3.72487 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 C O O C H H H C C H C H C H H H C Cl Cl 0.294282 -0.267501 -0.351517 0.126391 0.064470 0.060251 0.061659 -0.216816 -0.017411 0.059162 -0.027077 0.063738 0.109098 0.046587 0.066837 0.073007 -0.010992 -0.065741 -0.068427 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 8 9 11 13 17 18 19 C O O C C C C C C Cl Cl 0.294282 -0.267501 -0.351517 0.312771 -0.216816 0.114758 0.036661 0.222522 -0.010992 -0.065741 -0.068427 -0.00000 114.229 -6.393 80.753 -1.140 -2.953 118.305 113.978 -11.989 94.282 -8.673 2.430 142.892 -10.7623 -0.0015 0.0010 0.0018 1.9588 9.5327 29.0535 49.8774 64.9305 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 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 28.9005 49.8310 64.9125 85.4154 138.9531 165.8647 170.2332 242.3204 267.3802 300.0301 361.6505 380.2381 403.6623 478.6579 498.8192 565.4088 605.6453 626.2702 712.9425 843.7473 861.5304 883.6689 892.4989 960.6452 978.4502 992.6642 1066.8327 1088.8074 1183.1068 1195.7918 1215.1095 1253.9497 1281.4688 1326.7792 1399.9516 1419.5094 1444.0575 1469.8105 1478.6002 1491.6664 1737.7035 1754.2118 1875.1492 3081.6680 3099.5461 3163.2490 3175.3359 3184.2706 3213.9170 3236.3488 3292.7789 6.6761 8.5937 5.9810 5.2926 2.2551 1.5126 4.3863 3.5245 5.8754 11.5796 3.9931 2.3978 6.2591 5.1127 3.9111 2.5122 4.2265 5.5214 1.4485 3.0260 2.2370 2.2170 2.7871 1.9845 2.4196 1.4399 3.2599 3.0347 1.2946 1.6734 1.3595 1.8725 1.4968 1.5871 2.6315 1.2504 1.1178 1.0387 1.1243 1.3697 8.6765 6.5549 11.9190 1.0322 1.0606 1.1071 1.1082 1.0633 1.1083 1.0922 1.1185 0.0033 0.0126 0.0148 0.0228 0.0257 0.0245 0.0749 0.1219 0.2475 0.6141 0.3077 0.2043 0.6009 0.6902 0.5734 0.4732 0.9134 1.2759 0.4338 1.2692 0.9783 1.0200 1.3080 1.0790 1.3648 0.8359 2.1860 2.1197 1.0676 1.4098 1.1827 1.7347 1.4482 1.6461 3.0386 1.4845 1.3734 1.3221 1.4482 1.7957 15.4364 11.8844 24.6923 5.7754 6.0036 6.5269 6.5836 6.3523 6.7447 6.7404 7.1450 0.3466 1.2179 2.6857 0.0286 5.8634 0.5380 1.7156 1.4263 1.8678 1.8686 23.9825 0.1248 4.5383 2.5695 5.6155 0.9615 18.5403 2.3333 24.0528 21.0673 25.7332 100.4357 23.2175 9.7658 32.8917 41.7797 9.2963 16.1764 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