Gaussian 16 GINC-EXP-2-16 TVU3 Title CardRequired ES64L-G16RevC.01 2-Oct-2025 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 32 32 (5D, 7F) def2TZVPP RwB97XD def2TZVPP FOpt # opt=(gdiis,recalc=25) freq wb97xd nosymm def2tzvpp 379.6330255999998 0 1 AuxInfo=1/0/N:17,18,19,21,1,3,26,16,23,4,2,28,15,29,30,31,10,11,12,13,14,27,9/E:(1,2)(3,4)(5,6)(14,15,16)(17,18,19,20,21)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,22.1/rA:32nCCCCHHHHSFFFFFClC3C3C3C3HC3HC3HHC3O1CFFFH/rB:s1;s2;s1s3;s1;s1;s3;s3;s4;s9;s9;s9;s9;s9;s2;s2;s16;s16;s17;s17;s18;s18;s19s21;s19;s21;s4;s26;s23;s28;s28;s28;s26;/rC:1.4843,.6202,.15;.2507,-.1988,-.296;-.4198,.0948,1.0654;.6725,1.1507,1.3416;1.8402,1.39,-.5279;2.3021,-.0298,.4442;-1.4409,.4692,1.0388;-.366,-.7597,1.7323;1.4827,1.0452,3.0071;.2707,1.8329,3.6895;.7631,-.3492,3.3062;2.7403,.2817,2.4053;2.2552,2.4321,2.8237;2.1478,.933,4.4325;-.6394,.6246,-1.6376;.4604,-1.6346,-.6842;-.4878,-2.5977,-.3649;1.5961,-2.0109,-1.3896;-.3026,-3.9176,-.735;-1.3833,-2.3186,.1749;1.7875,-3.3287,-1.7635;2.3388,-1.2697,-1.6545;.8389,-4.2842,-1.4315;-1.0429,-4.6613,-.4763;2.6773,-3.6131,-2.3071;.137,2.5714,1.1328;.597,3.334,.3407;1.0239,-5.7121,-1.8732;.44,-6.5767,-1.0342;.4872,-5.9217,-3.086;2.3171,-6.0483,-1.9561;-.747,2.8221,1.7446; g16 Output=Aldehyde_X.log nprocshared=16 mem=30GB # opt=(gdiis,recalc=25) freq wb97xd nosymm def2tzvpp 1/10=4,18=20,19=11,26=3,38=1,71=25/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=44,7=202,11=2,25=1,30=1,71=2,74=-58,140=1/1,2,3 4//1 5/5=2,38=5/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10 10/6=1,13=1,31=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,25=1,30=1/1,2,3,16 1/10=4,18=20,19=11,26=3,71=25/3(3) 2/9=110,15=1/2 7/9=1,25=1,30=1,44=-1/16 99//99 2/9=110,15=1/2 3/5=44,7=202,11=2,25=1,30=1,71=2,74=-58,140=1/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10 10/6=1,13=1,31=1/2 7/10=1,25=1,30=1/1,2,3,16 1/18=20,19=11,26=3,71=25/3(-8) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 7/9=1,25=1,30=1,44=-1/16 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 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 1 1 2 2 2 3 3 3 4 4 9 9 9 9 9 16 16 17 17 18 18 19 19 21 21 23 26 26 28 28 28 2 4 5 6 3 15 16 4 7 8 9 26 10 11 12 13 14 17 18 19 20 21 22 23 24 23 25 28 27 32 29 30 31 1.5465 1.5363 1.0857 1.0852 1.5457 1.8083 1.5021 1.5442 1.0879 1.0852 1.855 1.5326 1.5984 1.5973 1.5895 1.5981 1.5769 1.3887 1.3889 1.3833 1.0822 1.3831 1.0821 1.3866 1.0807 1.3868 1.0807 1.506 1.1919 1.1039 1.3389 1.3428 1.3387 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 2 2 2 4 4 5 1 1 1 3 3 15 2 2 2 4 4 7 1 1 1 3 3 9 4 4 4 4 10 10 10 11 11 12 12 13 2 2 17 16 16 19 16 16 21 17 17 23 18 18 23 19 19 21 4 4 27 23 23 23 29 29 30 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 9 9 9 9 9 9 9 9 9 9 9 9 16 16 16 17 17 17 18 18 18 19 19 19 21 21 21 23 23 23 26 26 26 28 28 28 28 28 28 4 5 6 5 6 6 3 15 16 15 16 16 4 7 8 7 8 8 3 9 26 9 26 26 10 11 12 13 11 13 14 12 14 13 14 14 17 18 18 19 20 20 21 22 22 23 24 24 23 25 25 21 28 28 27 32 32 29 30 31 30 31 31 89.1425 117.1848 111.2297 114.3692 113.2489 110.3016 89.5084 111.4371 117.9916 110.6982 118.0158 108.1977 88.8873 116.8046 111.7306 115.6594 113.1653 109.4206 89.9391 116.4842 113.5181 115.5094 111.2421 109.1262 91.3841 91.2063 91.8873 93.3695 90.4969 89.3019 88.2207 90.4598 87.6254 89.4818 88.5295 87.7982 120.5389 120.2882 119.1625 120.5821 120.0596 119.3579 120.5658 119.9976 119.4363 119.7943 120.0563 120.1483 119.8099 120.0424 120.1464 120.0825 119.94 119.9372 123.2866 114.51 122.1437 112.0198 111.3353 112.0206 106.9088 107.3343 106.9149 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A64 A65 A66 A67 A68 A69 4 10 11 4 10 11 9 9 9 9 9 9 14 12 13 14 12 13 10 4 4 10 4 4 -1 -1 -1 -2 -2 -2 179.6048 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 183.2714 184.5758 178.8274 178.9737 179.9083 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 D85 D86 D87 D88 D89 D90 4 4 4 5 5 5 6 6 6 2 2 2 5 5 5 6 6 6 1 1 1 15 15 15 16 16 16 1 1 3 3 15 15 2 2 2 7 7 7 8 8 8 1 1 1 1 3 3 3 3 26 26 26 26 1 1 3 3 9 9 2 2 18 18 2 2 17 17 16 16 20 20 16 16 22 22 17 17 24 24 18 18 25 25 19 19 19 21 21 21 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 23 23 23 23 23 23 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 3 3 3 3 3 3 3 3 3 16 16 16 16 16 16 4 4 4 4 4 4 4 4 4 9 9 9 9 9 9 9 9 9 9 9 9 26 26 26 26 26 26 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 23 23 23 23 23 23 23 23 28 28 28 28 28 28 3 15 16 3 15 16 3 15 16 3 9 26 3 9 26 3 9 26 4 7 8 4 7 8 4 7 8 17 18 17 18 17 18 1 9 26 1 9 26 1 9 26 10 11 12 13 10 11 12 13 10 11 12 13 27 32 27 32 27 32 19 20 19 20 21 22 21 22 23 24 23 24 23 25 23 25 21 28 21 28 19 28 19 28 29 30 31 29 30 31 -11.9863 100.122 -133.8164 -129.1297 -17.0214 109.0402 102.703 -145.1887 -19.1271 11.9978 130.7239 -101.2476 131.6559 -109.618 18.4105 -100.8151 17.911 145.9395 11.9256 130.3128 -102.6452 -100.8715 17.5157 144.5577 133.735 -107.8778 19.1642 142.973 -38.2152 37.2019 -143.9863 -89.4069 89.4048 -12.0052 -131.5835 103.3174 -131.4147 109.007 -16.0921 101.2282 -18.3501 -143.4492 174.8278 -94.6459 -4.146 85.4458 -81.4962 9.0301 99.5301 -170.8782 44.6878 135.2141 -134.2859 -44.6941 -20.6098 156.6307 -120.2769 56.9636 111.125 -71.6345 179.274 -0.5072 0.449 -179.3322 -179.2435 0.5371 -0.4155 179.3651 -0.0321 179.5883 179.7506 -0.6289 -0.0346 -179.6312 -179.8164 0.587 -0.4241 -178.1134 179.9558 2.2665 0.4573 178.1466 -179.9465 -2.2572 -30.7708 88.8848 -151.4513 151.5365 -88.8079 30.856 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 32 1.00e+00 60 F Berny optimization. local minimum Step number 48 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00000 0.00003 0.00249 0.00328 0.00623 0.01393 0.01567 0.01685 0.01774 0.01792 0.02042 0.02203 0.02400 0.02668 0.02826 0.02887 0.03203 0.03874 0.04123 0.04284 0.04713 0.04789 0.04935 0.05114 0.05660 0.05986 0.06319 0.07348 0.09097 0.09750 0.10194 0.10570 0.11090 0.11747 0.11903 0.12211 0.12707 0.12986 0.13733 0.13750 0.15300 0.15811 0.16006 0.18359 0.18598 0.19137 0.19547 0.19983 0.20339 0.20654 0.21030 0.21378 0.21603 0.21757 0.22465 0.23999 0.24034 0.25735 0.25802 0.25859 0.26733 0.27109 0.28854 0.28985 0.31463 0.31923 0.32023 0.32347 0.32970 0.34679 0.35338 0.35592 0.35681 0.36257 0.36428 0.36551 0.36639 0.36982 0.37638 0.40759 0.41634 0.41899 0.42987 0.43647 0.45038 0.48675 0.48789 0.52770 0.54365 0.93392 1 2 0.00022635 0.00000003 0.00000002 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 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 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 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 D85 D86 D87 D88 D89 D90 2.92213 2.90356 2.05167 2.05062 2.92097 3.41741 2.83840 2.91791 2.05590 2.05097 3.50569 2.89595 3.02053 3.01847 3.00383 3.01978 2.98005 2.62770 2.62150 2.61008 2.04514 2.61764 2.04493 2.62427 2.04366 2.61641 2.04124 2.84554 2.25242 2.08623 2.53732 2.53401 2.52603 1.55558 2.04532 1.94164 1.99643 1.97587 1.92528 1.56224 1.94482 2.06118 1.93178 2.05811 1.88851 1.55114 2.03899 1.94934 2.01885 1.97493 1.91014 1.56961 2.03274 1.98162 2.01582 1.94186 1.90458 1.59525 1.59165 1.60347 1.62961 1.57941 1.55852 1.53966 1.57897 1.52954 1.56176 1.54519 1.53237 2.10096 2.10205 2.07994 2.10347 2.09490 2.08479 2.10510 2.09476 2.08330 2.09177 2.09579 2.09562 2.08993 2.09518 2.09808 2.09614 2.07340 2.11350 2.15201 1.99837 2.13178 1.94321 1.94702 1.96287 1.86236 1.87023 1.87294 3.13491 3.19872 3.22126 3.12113 3.12360 3.13986 -0.21058 1.74578 -2.33558 -2.25535 -0.29899 1.90284 1.79031 -2.53651 -0.33468 0.21080 2.28258 -1.76607 2.29924 -1.91217 0.32237 -1.75828 0.31350 2.54804 0.20954 2.27600 -1.78969 -1.75897 0.30748 2.52498 2.33717 -1.87957 0.33793 2.51436 -0.65100 0.66814 -2.49721 -1.54000 1.57783 -0.21090 -2.29747 1.80225 -2.29533 1.90128 -0.28219 1.76446 -0.32212 -2.50558 -2.51027 -0.93034 0.64932 2.21299 -0.70124 0.87869 2.45834 -2.26118 1.50133 3.08126 -1.62226 -0.05860 -0.36018 2.73375 -2.09988 0.99405 1.93889 -1.25036 3.12522 -0.00874 0.00709 -3.12687 -3.12513 0.00949 -0.00702 3.12761 -0.00272 3.14120 3.13129 -0.00797 0.00257 -3.14099 -3.13210 0.00752 -0.00181 3.12088 3.13745 -0.02305 0.00189 -3.12036 -3.13773 0.02321 -1.18858 0.88988 2.99534 1.93392 -2.27081 -0.16535 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -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 -0.00000 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 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 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 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 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-0.00002 0.00000 -0.00003 -0.00001 0.00001 0.00013 0.00013 0.00013 0.00009 0.00010 0.00010 0.00011 0.00012 0.00011 -0.00012 -0.00016 -0.00010 -0.00007 -0.00011 -0.00005 -0.00010 -0.00013 -0.00008 -0.00013 -0.00022 -0.00023 -0.00017 -0.00026 -0.00027 -0.00016 -0.00025 -0.00026 -0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00013 0.00012 0.00017 0.00021 0.00021 0.00026 0.00023 0.00022 0.00027 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00008 -0.00006 -0.00007 -0.00007 0.00002 -0.00001 -0.00001 -0.00003 0.00006 0.00004 -0.00001 -0.00001 0.00000 0.00000 0.00007 0.00001 0.00005 -0.00000 -0.00006 -0.00001 -0.00005 -0.00000 -0.00006 -0.00003 -0.00000 0.00003 0.00005 -0.00010 -0.00000 -0.00015 0.00001 0.00016 -0.00002 0.00013 0.00049 0.00046 0.00046 0.00034 0.00031 0.00031 2.92213 2.90352 2.05167 2.05064 2.92098 3.41741 2.83841 2.91790 2.05590 2.05097 3.50566 2.89593 3.02053 3.01848 3.00383 3.01978 2.98005 2.62770 2.62150 2.61008 2.04514 2.61764 2.04493 2.62427 2.04366 2.61640 2.04124 2.84553 2.25242 2.08624 2.53732 2.53401 2.52602 1.55560 2.04535 1.94162 1.99645 1.97585 1.92526 1.56224 1.94486 2.06115 1.93179 2.05812 1.88850 1.55115 2.03893 1.94941 2.01878 1.97502 1.91012 1.56963 2.03274 1.98165 2.01578 1.94182 1.90459 1.59523 1.59162 1.60348 1.62964 1.57944 1.55851 1.53966 1.57896 1.52955 1.56176 1.54520 1.53236 2.10095 2.10206 2.07994 2.10347 2.09490 2.08479 2.10511 2.09477 2.08329 2.09177 2.09579 2.09562 2.08992 2.09517 2.09809 2.09614 2.07336 2.11353 2.15202 1.99836 2.13179 1.94322 1.94699 1.96289 1.86235 1.87024 1.87294 3.13489 3.19871 3.22126 3.12110 3.12358 3.13987 -0.21045 1.74592 -2.33544 -2.25526 -0.29889 1.90294 1.79042 -2.53639 -0.33457 0.21067 2.28242 -1.76617 2.29916 -1.91227 0.32232 -1.75838 0.31337 2.54796 0.20942 2.27578 -1.78992 -1.75914 0.30723 2.52471 2.33701 -1.87981 0.33767 2.51435 -0.65102 0.66815 -2.49722 -1.53999 1.57783 -0.21077 -2.29735 1.80242 -2.29512 1.90148 -0.28193 1.76469 -0.32189 -2.50531 -2.51028 -0.93033 0.64932 2.21298 -0.70126 0.87869 2.45834 -2.26118 1.50125 3.08120 -1.62233 -0.05867 -0.36016 2.73374 -2.09988 0.99402 1.93895 -1.25033 3.12521 -0.00875 0.00710 -3.12687 -3.12507 0.00950 -0.00696 3.12761 -0.00278 3.14120 3.13123 -0.00798 0.00251 -3.14102 -3.13210 0.00755 -0.00176 3.12078 3.13745 -0.02320 0.00190 -3.12020 -3.13775 0.02334 -1.18809 0.89034 2.99580 1.93426 -2.27050 -0.16504 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000002 0.001205 0.000226 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.496457e-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 1 1 1 1 2 2 2 3 3 3 4 4 9 9 9 9 9 16 16 17 17 18 18 19 19 21 21 23 26 26 28 28 28 2 4 5 6 3 15 16 4 7 8 9 26 10 11 12 13 14 17 18 19 20 21 22 23 24 23 25 28 27 32 29 30 31 1.5463 1.5365 1.0857 1.0851 1.5457 1.8084 1.502 1.5441 1.0879 1.0853 1.8551 1.5325 1.5984 1.5973 1.5896 1.598 1.577 1.3905 1.3872 1.3812 1.0822 1.3852 1.0821 1.3887 1.0815 1.3845 1.0802 1.5058 1.1919 1.104 1.3427 1.3409 1.3367 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A59 A60 A61 A62 A63 2 2 2 4 4 5 1 1 1 3 3 15 2 2 2 4 4 7 1 1 1 3 3 9 4 4 4 4 10 10 10 11 11 12 12 13 2 2 17 16 16 19 16 16 21 17 17 23 18 18 23 19 19 21 4 4 27 23 23 23 29 29 30 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 9 9 9 9 9 9 9 9 9 9 9 9 16 16 16 17 17 17 18 18 18 19 19 19 21 21 21 23 23 23 26 26 26 28 28 28 28 28 28 4 5 6 5 6 6 3 15 16 15 16 16 4 7 8 7 8 8 3 9 26 9 26 26 10 11 12 13 11 13 14 12 14 13 14 14 17 18 18 19 20 20 21 22 22 23 24 24 23 25 25 21 28 28 27 32 32 29 30 31 30 31 31 89.1281 117.1882 111.248 114.3873 113.2088 110.3103 89.5095 111.4299 118.0969 110.6831 117.9213 108.2037 88.8738 116.8257 111.6888 115.6716 113.1554 109.443 89.932 116.4672 113.5383 115.4979 111.2604 109.1246 91.4013 91.1951 91.8719 93.3697 90.4938 89.2964 88.2157 90.4684 87.6364 89.4823 88.5327 87.7983 120.376 120.4385 119.1718 120.5199 120.0289 119.4498 120.6136 120.021 119.3642 119.8497 120.0799 120.0703 119.744 120.0449 120.211 120.0997 118.7968 121.0944 123.3012 114.4983 122.142 111.3377 111.556 112.4641 106.7056 107.1562 107.3114 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A64 A65 A66 A67 A68 4 10 11 4 10 9 9 9 9 9 14 12 13 14 12 10 4 4 10 4 -1 -1 -1 -2 -2 179.6171 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 183.2732 184.5648 178.8273 178.9689 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 D85 D86 D87 D88 D89 4 4 4 5 5 5 6 6 6 2 2 2 5 5 5 6 6 6 1 1 1 15 15 15 16 16 16 1 1 3 3 15 15 2 2 2 7 7 7 8 8 8 1 1 1 1 3 3 3 3 26 26 26 26 1 1 3 3 9 9 2 2 18 18 2 2 17 17 16 16 20 20 16 16 22 22 17 17 24 24 18 18 25 25 19 19 19 21 21 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 23 23 23 23 23 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 3 3 3 3 3 3 3 3 3 16 16 16 16 16 16 4 4 4 4 4 4 4 4 4 9 9 9 9 9 9 9 9 9 9 9 9 26 26 26 26 26 26 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 23 23 23 23 23 23 23 23 28 28 28 28 28 3 15 16 3 15 16 3 15 16 3 9 26 3 9 26 3 9 26 4 7 8 4 7 8 4 7 8 17 18 17 18 17 18 1 9 26 1 9 26 1 9 26 10 11 12 13 10 11 12 13 10 11 12 13 27 32 27 32 27 32 19 20 19 20 21 22 21 22 23 24 23 24 23 25 23 25 21 28 21 28 19 28 19 28 29 30 31 29 30 -12.0653 100.026 -133.8186 -129.2221 -17.1307 109.0247 102.5774 -145.3312 -19.1759 12.0777 130.782 -101.1882 131.7366 -109.5591 18.4707 -100.7422 17.9621 145.9919 12.006 130.405 -102.5416 -100.7815 17.6175 144.6709 133.9097 -107.6912 19.3622 144.0619 -37.2994 38.2818 -143.0796 -88.2356 90.403 -12.0835 -131.6355 103.2613 -131.5129 108.9351 -16.1681 101.0961 -18.4559 -143.5591 -143.8277 -53.3044 37.2034 126.7948 -40.1783 50.345 140.8528 -129.5558 86.0201 176.5434 -92.9488 -3.3574 -20.6366 156.6325 -120.314 56.9551 111.0905 -71.6404 179.0621 -0.5009 0.4063 -179.1567 -179.057 0.5439 -0.4021 179.1988 -0.156 179.9776 179.4095 -0.4568 0.1474 -179.9656 -179.4561 0.4309 -0.1037 178.8131 179.7626 -1.3205 0.1082 -178.7833 -179.7786 1.3299 -68.1005 50.9864 171.6205 110.8052 -130.1079 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 379.6330255999998 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0.000000 1.546324 0.000000 2.177019 1.545709 0.000000 1.536495 2.163245 1.544094 0.000000 1.085698 2.259211 3.054006 2.217463 0.000000 1.085144 2.187436 2.793489 2.202835 1.781615 0.000000 3.061683 2.256233 1.087935 2.241276 3.752542 3.822019 0.000000 2.797130 2.192514 1.085328 2.209103 3.819750 3.048222 1.774154 0.000000 2.888443 3.738626 2.879576 1.855133 3.569345 2.896695 3.570628 2.880894 0.000000 3.826874 4.114028 2.764192 2.478188 4.636062 4.017399 3.085431 2.512315 1.598394 0.000000 2.904922 3.468916 2.858416 2.473159 3.843260 2.473284 3.788590 2.396025 1.597306 2.269418 0.000000 2.766327 4.101373 3.809809 2.482109 3.109479 2.486738 4.646957 3.971426 1.589559 3.186523 2.262652 0.000000 3.741958 4.679218 3.761732 2.518654 4.073934 4.031325 4.123670 4.052148 1.598000 2.246272 3.192770 2.243747 0.000000 4.337045 5.214998 4.317862 3.431913 4.982600 4.091930 4.966199 4.059526 1.576977 2.210148 2.197835 2.210245 2.201552 0.000000 2.775765 1.808414 2.762998 3.295904 2.822435 3.663172 2.798516 3.653557 5.122555 5.396276 5.180997 5.422794 5.659643 6.683892 0.000000 2.614364 1.502018 2.611431 3.450969 3.329249 2.693249 3.315821 2.697443 4.676144 5.000430 3.895182 4.963748 5.879993 5.962436 2.687661 0.000000 3.815064 2.510352 3.051392 4.284732 4.622825 3.889584 3.499187 2.799984 5.354910 5.298294 4.433622 5.935183 6.612324 6.526252 3.454982 1.390517 0.000000 3.049345 2.508324 3.805844 4.274997 3.520258 2.785390 4.609078 3.882365 5.347508 5.970187 4.448863 5.247587 6.591112 6.524759 3.475936 1.387236 2.395504 0.000000 4.961090 3.782724 4.398029 5.567178 5.729213 4.837608 4.858411 4.011832 6.479802 6.445935 5.348901 6.963203 7.838152 7.509585 4.630032 2.406643 1.381197 2.768218 0.000000 4.112625 2.715471 2.752749 4.206864 4.964035 4.361855 2.912076 2.449500 5.271476 4.910441 4.514199 6.111883 6.419474 6.444033 3.511912 2.147316 1.082239 3.379042 2.132792 0.000000 4.401766 3.785275 4.956577 5.563547 4.884398 4.004967 5.715817 4.835344 6.477179 7.013606 5.364649 6.388937 7.823930 7.511426 4.649342 2.408382 2.770519 1.385193 2.402909 3.852702 0.000000 2.744833 2.713333 4.101704 4.190192 2.935462 2.422358 4.955894 4.349892 5.258698 6.135193 4.541197 4.861068 6.381258 6.441737 3.550090 2.144189 3.379415 1.082129 3.850295 4.278041 2.135373 0.000000 5.197797 4.280461 5.194065 6.106816 5.836077 4.883206 5.816549 4.885818 6.973286 7.219328 5.758986 7.160445 8.377766 7.956468 5.126678 2.778558 2.396988 2.395562 1.388703 3.375244 1.384544 3.372850 0.000000 5.896048 4.648074 5.040751 6.335125 6.706028 5.804031 5.356461 4.546114 7.169557 6.931155 6.019964 7.800861 8.523416 8.123159 5.407879 3.386190 2.138825 3.849674 1.081459 2.455346 3.382777 4.931741 2.145476 0.000000 5.040139 4.648248 5.888007 6.325594 5.382207 4.533037 6.692075 5.796530 7.161713 7.847735 6.041735 6.866943 8.496222 8.122842 5.433903 3.385578 3.850691 2.140986 3.383178 4.932866 1.080176 2.456669 2.142154 4.276640 0.000000 2.567098 3.118170 2.539440 1.532472 2.656997 3.453719 2.630899 3.422278 2.766372 3.173453 3.870052 3.265114 2.457172 4.202801 3.470722 4.592467 5.417251 5.430110 6.764587 5.207783 6.778903 5.232899 7.353374 7.502340 7.521259 0.000000 2.862347 3.605884 3.472052 2.403105 2.467164 3.773550 3.585769 4.430224 3.623725 4.294742 4.718950 3.650948 3.138675 4.994133 3.572433 5.075121 6.069173 5.709622 7.382757 5.985867 7.093264 5.318121 7.826317 8.199207 7.726826 1.191928 0.000000 6.665030 5.785907 6.650898 7.577374 7.284238 6.268190 7.247231 6.255055 8.329992 8.542326 7.011541 8.488860 9.785397 9.193161 6.569391 4.283960 3.766399 3.785410 2.492086 4.624180 2.517498 4.650995 1.505793 2.683621 2.729174 8.851462 9.326395 0.000000 7.174250 6.380627 7.014624 7.936515 7.913455 6.662838 7.648779 6.428044 8.418405 8.541265 6.970153 8.652580 9.950327 9.081221 7.409864 4.915590 4.271528 4.540903 3.000488 5.008112 3.371049 5.413885 2.354052 2.938482 3.586135 9.313773 9.904268 1.342691 0.000000 7.477763 6.399155 7.229147 8.317127 8.075871 7.230995 7.659936 6.875973 9.213659 9.275009 7.968744 9.497524 10.614680 10.156646 6.915409 4.937903 4.193384 4.645612 2.870652 4.875997 3.497056 5.559341 2.355690 2.680692 3.782883 9.490423 9.971931 1.340943 2.153149 0.000000 7.127367 6.435211 7.475281 8.223144 7.608832 6.646400 8.149654 7.169046 8.973742 9.383659 7.667836 8.908049 10.414791 9.820624 7.150268 4.967427 4.759240 4.123056 3.632268 5.718095 2.739358 4.753561 2.364833 3.983500 2.401584 9.481017 9.827416 1.336717 2.156033 2.156777 0.000000 3.517357 3.778694 2.829607 2.229428 3.730497 4.372525 2.552887 3.602977 3.118001 2.994926 4.308400 3.978416 2.559142 4.390019 4.031531 5.215884 5.819410 6.217231 7.190906 5.409181 7.521335 6.150201 7.942167 7.808833 8.340526 1.103987 2.009880 9.426316 9.830452 9.984027 10.165359 0.000000 0.4343486 0.1042058 0.0926529 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 93 vectors produced by pass 0 Test12= 7.49D-14 1.01D-09 XBig12= 1.44D-01 1.12D-01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 7.49D-14 1.01D-09 XBig12= 2.11D-02 2.47D-02. 93 vectors produced by pass 2 Test12= 7.49D-14 1.01D-09 XBig12= 1.16D-03 3.95D-03. 93 vectors produced by pass 3 Test12= 7.49D-14 1.01D-09 XBig12= 2.02D-05 5.61D-04. 93 vectors produced by pass 4 Test12= 7.49D-14 1.01D-09 XBig12= 3.16D-07 5.49D-05. 93 vectors produced by pass 5 Test12= 7.49D-14 1.01D-09 XBig12= 3.67D-09 4.60D-06. 93 vectors produced by pass 6 Test12= 7.49D-14 1.01D-09 XBig12= 2.64D-11 5.19D-07. 71 vectors produced by pass 7 Test12= 7.49D-14 1.01D-09 XBig12= 1.72D-13 2.56D-08. 17 vectors produced by pass 8 Test12= 7.49D-14 1.01D-09 XBig12= 5.74D-15 3.72D-09. 14 vectors produced by pass 9 Test12= 7.49D-14 1.01D-09 XBig12= 5.95D-15 5.57D-09. 10 vectors produced by pass 10 Test12= 7.49D-14 1.01D-09 XBig12= 1.76D-15 2.28D-09. 10 vectors produced by pass 11 Test12= 7.49D-14 1.01D-09 XBig12= 3.94D-15 3.97D-09. 10 vectors produced by pass 12 Test12= 7.49D-14 1.01D-09 XBig12= 3.97D-15 4.20D-09. 10 vectors produced by pass 13 Test12= 7.49D-14 1.01D-09 XBig12= 2.53D-15 3.39D-09. 9 vectors produced by pass 14 Test12= 7.49D-14 1.01D-09 XBig12= 1.79D-15 3.17D-09. 9 vectors produced by pass 15 Test12= 7.49D-14 1.01D-09 XBig12= 3.23D-15 2.93D-09. 9 vectors produced by pass 16 Test12= 7.49D-14 1.01D-09 XBig12= 3.95D-15 3.13D-09. 9 vectors produced by pass 17 Test12= 7.49D-14 1.01D-09 XBig12= 3.85D-15 3.16D-09. 9 vectors produced by pass 18 Test12= 7.49D-14 1.01D-09 XBig12= 3.15D-15 2.75D-09. 8 vectors produced by pass 19 Test12= 7.49D-14 1.01D-09 XBig12= 2.21D-15 2.45D-09. 7 vectors produced by pass 20 Test12= 7.49D-14 1.01D-09 XBig12= 1.84D-15 2.14D-09. 6 vectors produced by pass 21 Test12= 7.49D-14 1.01D-09 XBig12= 2.17D-15 2.01D-09. 6 vectors produced by pass 22 Test12= 7.49D-14 1.01D-09 XBig12= 3.21D-15 2.99D-09. 6 vectors produced by pass 23 Test12= 7.49D-14 1.01D-09 XBig12= 1.98D-15 2.31D-09. 6 vectors produced by pass 24 Test12= 7.49D-14 1.01D-09 XBig12= 2.98D-15 2.60D-09. 6 vectors produced by pass 25 Test12= 7.49D-14 1.01D-09 XBig12= 1.98D-15 2.38D-09. 6 vectors produced by pass 26 Test12= 7.49D-14 1.01D-09 XBig12= 1.98D-15 2.35D-09. 6 vectors produced by pass 27 Test12= 7.49D-14 1.01D-09 XBig12= 2.10D-15 2.56D-09. 6 vectors produced by pass 28 Test12= 7.49D-14 1.01D-09 XBig12= 3.16D-15 2.84D-09. 6 vectors produced by pass 29 Test12= 7.49D-14 1.01D-09 XBig12= 1.97D-15 1.83D-09. 6 vectors produced by pass 30 Test12= 7.49D-14 1.01D-09 XBig12= 2.71D-15 2.28D-09. 6 vectors produced by pass 31 Test12= 7.49D-14 1.01D-09 XBig12= 1.73D-15 1.82D-09. 6 vectors produced by pass 32 Test12= 7.49D-14 1.01D-09 XBig12= 2.12D-15 1.90D-09. 6 vectors produced by pass 33 Test12= 7.49D-14 1.01D-09 XBig12= 1.88D-15 1.84D-09. 6 vectors produced by pass 34 Test12= 7.49D-14 1.01D-09 XBig12= 2.11D-15 1.98D-09. 4 vectors produced by pass 35 Test12= 7.49D-14 1.01D-09 XBig12= 1.30D-15 1.59D-09. 4 vectors produced by pass 36 Test12= 7.49D-14 1.01D-09 XBig12= 1.81D-15 1.91D-09. 3 vectors produced by pass 37 Test12= 7.49D-14 1.01D-09 XBig12= 1.06D-15 1.40D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 948 with 99 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 194.004 1.665 213.171 -15.912 0.735 180.005 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 6 6 6 6 1 1 1 1 16 9 9 9 9 9 17 6 6 6 6 1 6 1 6 1 1 6 8 6 9 9 9 1 -0.000796123 -0.000904458 -0.003852612 -0.000816287 0.001966618 -0.000579899 -0.003027362 -0.001426468 -0.003494589 0.001831160 0.001234355 0.000181692 -0.000318750 0.000209907 -0.000366444 -0.003200533 0.001227212 -0.003733976 -0.000219186 0.000421815 -0.000565947 -0.002174439 0.002141251 -0.005529753 0.002460986 0.004133325 -0.000451634 -0.002342197 -0.004170962 0.000578891 0.008395542 0.000557667 0.012356578 0.003990478 -0.002664291 0.011806474 -0.003215381 -0.003738979 -0.004767396 -0.000064778 -0.000543121 0.000201005 -0.000291865 -0.000045964 -0.000712604 -0.000021355 0.000108755 0.000077601 -0.000034134 -0.000052145 0.000027916 0.000045462 -0.000007145 -0.000008263 -0.000012915 -0.000000664 -0.000007764 0.000014245 0.000024519 -0.000003935 -0.000007374 -0.000003561 -0.000008668 -0.000016720 0.000012734 0.000014242 0.000018451 -0.000038522 -0.000005805 -0.000003225 -0.000006154 -0.000003647 0.000000327 -0.000002637 -0.000005629 -0.000747090 0.001284295 -0.000521928 0.000040570 -0.000113105 0.000206729 -0.000028872 0.000055358 -0.000038374 -0.000007585 -0.000025617 0.000017673 0.000009390 -0.000006190 0.000021028 0.000019221 -0.000015377 0.000000112 0.000520337 0.000387550 -0.000831075 0.012356578 0.002500045 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 93 vectors produced by pass 0 Test12= 7.49D-14 1.01D-09 XBig12= 1.44D-01 1.15D-01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 7.49D-14 1.01D-09 XBig12= 1.85D-02 2.42D-02. 93 vectors produced by pass 2 Test12= 7.49D-14 1.01D-09 XBig12= 9.01D-04 3.99D-03. 93 vectors produced by pass 3 Test12= 7.49D-14 1.01D-09 XBig12= 1.56D-05 6.72D-04. 93 vectors produced by pass 4 Test12= 7.49D-14 1.01D-09 XBig12= 2.43D-07 6.97D-05. 93 vectors produced by pass 5 Test12= 7.49D-14 1.01D-09 XBig12= 2.80D-09 4.01D-06. 93 vectors produced by pass 6 Test12= 7.49D-14 1.01D-09 XBig12= 2.08D-11 3.50D-07. 72 vectors produced by pass 7 Test12= 7.49D-14 1.01D-09 XBig12= 1.36D-13 2.94D-08. 25 vectors produced by pass 8 Test12= 7.49D-14 1.01D-09 XBig12= 7.27D-15 6.42D-09. 12 vectors produced by pass 9 Test12= 7.49D-14 1.01D-09 XBig12= 3.13D-15 4.03D-09. 8 vectors produced by pass 10 Test12= 7.49D-14 1.01D-09 XBig12= 1.94D-15 2.90D-09. 8 vectors produced by pass 11 Test12= 7.49D-14 1.01D-09 XBig12= 5.15D-15 4.55D-09. 8 vectors produced by pass 12 Test12= 7.49D-14 1.01D-09 XBig12= 3.63D-15 3.52D-09. 8 vectors produced by pass 13 Test12= 7.49D-14 1.01D-09 XBig12= 4.75D-15 4.53D-09. 8 vectors produced by pass 14 Test12= 7.49D-14 1.01D-09 XBig12= 1.50D-15 2.18D-09. 8 vectors produced by pass 15 Test12= 7.49D-14 1.01D-09 XBig12= 3.04D-15 4.43D-09. 7 vectors produced by pass 16 Test12= 7.49D-14 1.01D-09 XBig12= 2.07D-15 2.68D-09. 6 vectors produced by pass 17 Test12= 7.49D-14 1.01D-09 XBig12= 2.53D-15 2.53D-09. 6 vectors produced by pass 18 Test12= 7.49D-14 1.01D-09 XBig12= 4.89D-15 5.16D-09. 5 vectors produced by pass 19 Test12= 7.49D-14 1.01D-09 XBig12= 1.74D-15 2.67D-09. 5 vectors produced by pass 20 Test12= 7.49D-14 1.01D-09 XBig12= 2.51D-15 3.70D-09. 5 vectors produced by pass 21 Test12= 7.49D-14 1.01D-09 XBig12= 2.13D-15 2.67D-09. 5 vectors produced by pass 22 Test12= 7.49D-14 1.01D-09 XBig12= 3.23D-15 2.95D-09. 5 vectors produced by pass 23 Test12= 7.49D-14 1.01D-09 XBig12= 4.44D-15 3.74D-09. 5 vectors produced by pass 24 Test12= 7.49D-14 1.01D-09 XBig12= 4.21D-15 3.81D-09. 5 vectors produced by pass 25 Test12= 7.49D-14 1.01D-09 XBig12= 3.80D-15 3.74D-09. 5 vectors produced by pass 26 Test12= 7.49D-14 1.01D-09 XBig12= 3.11D-15 3.59D-09. 5 vectors produced by pass 27 Test12= 7.49D-14 1.01D-09 XBig12= 2.18D-15 2.98D-09. 5 vectors produced by pass 28 Test12= 7.49D-14 1.01D-09 XBig12= 2.35D-15 2.90D-09. 5 vectors produced by pass 29 Test12= 7.49D-14 1.01D-09 XBig12= 3.02D-15 3.63D-09. 5 vectors produced by pass 30 Test12= 7.49D-14 1.01D-09 XBig12= 3.49D-15 3.53D-09. 3 vectors produced by pass 31 Test12= 7.49D-14 1.01D-09 XBig12= 1.41D-15 1.80D-09. 2 vectors produced by pass 32 Test12= 7.49D-14 1.01D-09 XBig12= 6.07D-16 1.53D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 892 with 99 vectors. End of Minotr F.D. properties file 721 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 7 -2195.16362038 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 PT910091.700S Fri Oct 3 09:33:24 2025 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 9 10 11 12 13 14 15 16 17 18 19 21 23 26 27 28 29 30 31 C C C C S F F F F F Cl C C C C C C C O C F F F 0.032321 0.222186 -0.002834 0.096821 0.958790 -0.215460 -0.213820 -0.207101 -0.205327 -0.207304 -0.113148 0.024991 -0.054961 -0.052452 0.012132 0.013544 -0.053294 0.190756 -0.248424 0.558271 -0.180445 -0.175124 -0.180120 -0.00000 -24.86340 -24.86216 -24.85044 -24.84652 -24.84509 -19.28365 -10.54556 -10.41113 -10.39388 -10.37706 -10.33830 -10.33410 -10.33289 -10.32938 -10.32396 -10.32340 -10.32125 -10.32049 -9.58845 -8.37478 -7.33485 -7.32617 -7.32609 -6.32579 -6.32566 -6.32052 -1.47604 -1.43045 -1.37486 -1.37411 -1.34597 -1.34051 -1.33587 -1.32883 -1.19366 -1.04340 -1.00151 -0.95922 -0.91484 -0.91046 -0.88549 -0.83897 -0.82371 -0.81019 -0.75537 -0.74905 -0.74603 -0.74326 -0.74075 -0.69493 -0.69440 -0.69213 -0.68299 -0.66211 -0.64863 -0.63786 -0.63135 -0.62459 -0.61442 -0.60955 -0.59168 -0.58105 -0.57466 -0.57326 -0.57001 -0.56403 -0.56346 -0.56180 -0.55940 -0.54608 -0.54036 -0.53711 -0.53538 -0.53211 -0.52635 -0.52500 -0.52087 -0.51806 -0.50925 -0.50583 -0.49743 -0.49125 -0.47828 -0.46672 -0.45948 -0.45708 -0.44722 -0.40051 -0.39676 -0.37700 -0.36673 -0.35916 -0.00476 0.00385 0.02475 0.05126 0.07811 0.10530 0.11336 0.12352 0.13410 0.14151 0.14484 0.15708 0.16302 0.17049 0.17864 0.18134 0.18338 0.19200 0.19818 0.20622 0.20953 0.22003 0.22121 0.22975 0.23787 0.24205 0.25136 0.25305 0.26792 0.27161 0.27683 0.27942 0.29306 0.30086 0.30512 0.30756 0.31639 0.31713 0.32175 0.32455 0.32994 0.33373 0.34227 0.35013 0.35438 0.35929 0.36918 0.37204 0.37897 0.38298 0.38559 0.38942 0.39869 0.40769 0.41214 0.41272 0.41817 0.42337 0.42832 0.43253 0.43465 0.43857 0.44635 0.45541 0.45791 0.46238 0.46976 0.47563 0.48056 0.48759 0.49071 0.49480 0.49755 0.50147 0.50607 0.51089 0.52129 0.53112 0.54127 0.54457 0.54800 0.55786 0.56291 0.56868 0.57574 0.57971 0.58558 0.59238 0.60330 0.61252 0.61479 0.61828 0.62327 0.63793 0.64362 0.64688 0.64970 0.65682 0.66914 0.67600 0.67791 0.69261 0.70634 0.70810 0.71010 0.71406 0.71672 0.72413 0.73290 0.73956 0.74384 0.75091 0.75311 0.76320 0.77004 0.77911 0.78266 0.78897 0.79770 0.80106 0.80810 0.80930 0.81530 0.82442 0.83166 0.84388 0.85250 0.85379 0.86428 0.86619 0.87190 0.87727 0.88620 0.88740 0.89301 0.89929 0.90921 0.91459 0.91984 0.92418 0.93224 0.93806 0.94769 0.95578 0.95951 0.96131 0.96617 0.98097 0.98663 0.99082 1.00586 1.00972 1.02095 1.03629 1.03710 1.04156 1.04629 1.05745 1.06191 1.06544 1.07339 1.08949 1.09276 1.09649 1.10276 1.10852 1.11567 1.12284 1.14123 1.15134 1.16189 1.16947 1.17662 1.18448 1.19314 1.19951 1.20298 1.21326 1.21919 1.22886 1.23626 1.24022 1.25286 1.25996 1.26948 1.27629 1.28208 1.29206 1.29783 1.30103 1.30638 1.31237 1.32138 1.33829 1.34607 1.35750 1.36148 1.37858 1.38631 1.39816 1.40351 1.41116 1.41843 1.42467 1.42977 1.43852 1.44236 1.44935 1.45576 1.46495 1.46689 1.47907 1.49070 1.49397 1.52517 1.53236 1.53835 1.55184 1.55611 1.55883 1.56513 1.57059 1.57773 1.58249 1.58324 1.60406 1.61716 1.61970 1.62659 1.63887 1.64134 1.65205 1.65361 1.67192 1.68446 1.69073 1.69782 1.70529 1.71583 1.71763 1.72537 1.74249 1.74693 1.76099 1.77137 1.78848 1.79558 1.80468 1.81161 1.82519 1.82828 1.84561 1.86110 1.87081 1.89657 1.90759 1.92132 1.93657 1.93769 1.94681 1.95255 1.95977 1.96535 1.97593 1.98554 2.00244 2.00539 2.01180 2.02960 2.03509 2.04575 2.05226 2.06004 2.07146 2.07944 2.08118 2.08909 2.09807 2.10892 2.11437 2.12489 2.13824 2.14591 2.15900 2.16946 2.17470 2.18671 2.19077 2.19160 2.20393 2.20498 2.21663 2.23014 2.23256 2.23842 2.24124 2.25110 2.26287 2.27270 2.27636 2.29396 2.30148 2.32465 2.33340 2.33842 2.35163 2.35514 2.36647 2.37733 2.38312 2.38921 2.39581 2.40483 2.41552 2.42274 2.42918 2.43904 2.44557 2.45125 2.45836 2.47115 2.47910 2.48406 2.48735 2.50083 2.51633 2.52670 2.55672 2.56384 2.58355 2.59026 2.59728 2.61364 2.61908 2.63119 2.64315 2.65035 2.65543 2.66185 2.67658 2.68418 2.70448 2.70950 2.71954 2.73945 2.74913 2.75960 2.76382 2.76843 2.77614 2.78156 2.79121 2.80677 2.81103 2.82371 2.83695 2.85073 2.85466 2.86746 2.87562 2.88542 2.88925 2.89556 2.89597 2.90292 2.91020 2.92109 2.93454 2.93793 2.94885 2.96434 2.97244 2.98203 2.99830 3.01214 3.01829 3.02852 3.03132 3.03495 3.05579 3.06010 3.06477 3.07085 3.07547 3.07962 3.08555 3.09042 3.09726 3.10593 3.12168 3.12331 3.12932 3.13639 3.14406 3.15643 3.16475 3.18067 3.19142 3.19686 3.20681 3.21680 3.22272 3.22926 3.23797 3.24039 3.25670 3.26334 3.27003 3.27456 3.29005 3.29207 3.30117 3.31223 3.32110 3.32537 3.32585 3.33479 3.34261 3.35039 3.35557 3.36628 3.37277 3.37587 3.38430 3.39313 3.39621 3.40754 3.41796 3.43485 3.43639 3.44607 3.44926 3.45412 3.46244 3.46925 3.48937 3.49711 3.50639 3.50986 3.52047 3.52585 3.53085 3.53744 3.54523 3.55384 3.55862 3.56713 3.58076 3.59000 3.59364 3.60120 3.60528 3.62047 3.62198 3.62827 3.65012 3.66870 3.67030 3.68534 3.70793 3.71155 3.72535 3.73793 3.74845 3.75461 3.77290 3.77698 3.78701 3.78994 3.79706 3.79981 3.80833 3.81345 3.82577 3.83733 3.84315 3.85030 3.85905 3.86380 3.86961 3.87828 3.89486 3.90384 3.91373 3.92586 3.93648 3.93705 3.94514 3.96092 3.97097 3.97560 3.98453 3.99652 3.99779 4.00936 4.01372 4.02480 4.03714 4.05006 4.05574 4.05793 4.06651 4.07766 4.08117 4.08365 4.09074 4.09334 4.10678 4.12051 4.13010 4.13622 4.14070 4.15036 4.16629 4.17632 4.18198 4.19911 4.20501 4.20565 4.22106 4.23613 4.24459 4.24688 4.26134 4.26310 4.28687 4.28844 4.29442 4.29646 4.32859 4.33972 4.34559 4.35510 4.37149 4.37737 4.38292 4.40105 4.40290 4.41701 4.42482 4.44938 4.46306 4.47448 4.48611 4.51543 4.51630 4.52712 4.53958 4.55906 4.58303 4.61116 4.62471 4.64007 4.65964 4.69143 4.71995 4.74540 4.75417 4.77158 4.77882 4.79377 4.80655 4.82810 4.83484 4.86577 4.86912 4.87929 4.91295 4.93173 4.94790 4.96321 4.98509 4.99680 5.02419 5.03470 5.04199 5.05685 5.07047 5.09362 5.10907 5.11160 5.12756 5.14702 5.17591 5.18939 5.20667 5.21747 5.22894 5.26250 5.26771 5.28021 5.29370 5.32862 5.34581 5.34811 5.35937 5.40861 5.41757 5.43090 5.44358 5.44877 5.45951 5.47779 5.51377 5.52176 5.57108 5.62159 5.67262 5.68851 5.74444 5.76833 5.78492 5.79402 5.80506 5.81157 5.89179 5.89454 5.96031 6.00285 6.27212 6.29223 6.40500 6.45646 6.46231 6.46882 6.54064 6.55172 6.57801 6.58813 6.61271 6.83088 6.84526 6.85896 6.86336 6.86370 6.86850 6.86957 6.87382 6.87902 6.88307 6.89310 6.90534 6.90855 6.90937 6.91152 6.91216 6.91299 6.91540 6.91834 6.92332 6.92391 6.92615 6.93016 6.93209 6.93599 6.93792 6.94415 6.94847 6.95389 6.95664 6.96328 7.01135 7.02401 7.04716 7.04931 7.05510 7.05746 7.06035 7.08724 7.13215 7.13698 7.15058 7.16867 7.17950 7.19056 7.21770 7.21821 7.23337 7.24198 7.24626 7.34113 7.34374 7.44190 7.44840 7.52025 7.57786 7.67415 7.70642 7.89760 7.91121 8.22259 8.23544 8.30944 8.31812 8.32267 8.35971 8.36312 8.37037 8.38373 8.39565 8.40090 8.40276 8.40599 8.42502 8.48034 8.48631 8.50926 8.54285 8.56449 8.56689 8.57896 8.59637 8.65614 8.70352 8.71969 8.72150 8.73743 8.76596 8.80896 8.84510 8.86711 8.88279 8.94389 8.97253 8.97632 8.97685 8.99179 9.00096 9.02983 9.07654 9.09094 9.17577 9.23800 9.26207 9.28771 9.65353 9.69830 9.70105 10.89396 11.01625 11.48455 20.94591 22.69231 22.78592 22.97066 23.03011 23.25928 23.34144 23.37099 23.41156 23.44567 23.58201 23.77198 24.18512 25.89940 44.01894 57.00128 57.13062 57.24254 57.32306 57.34289 57.46058 57.49933 57.51032 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 C C C C H H H H S F F F F F Cl C C C C H C H C H H C O C F F F H -0.205251 0.230865 -0.232133 0.073005 0.118597 0.116160 0.109728 0.116048 0.960752 -0.213995 -0.213922 -0.203451 -0.207756 -0.206955 -0.111189 0.046471 -0.185655 -0.178867 -0.131852 0.124170 -0.104583 0.127218 -0.061691 0.122452 0.135313 0.088462 -0.251191 0.564473 -0.178020 -0.179802 -0.179833 0.112433 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 9 10 11 12 13 14 15 16 17 18 19 21 23 26 27 28 29 30 31 C C C C S F F F F F Cl C C C C C C C O C F F F 0.029505 0.230865 -0.006357 0.073005 0.960752 -0.213995 -0.213922 -0.203451 -0.207756 -0.206955 -0.111189 0.046471 -0.061485 -0.051649 -0.009400 0.030730 -0.061691 0.200895 -0.251191 0.564473 -0.178020 -0.179802 -0.179833 -0.00000 0.000 0.000 0.000 0.000 0.000 0.000 196.215 2.308 212.857 -14.601 1.420 178.455 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1810 -0.2182 0.6181 1.3507 -136.1735 -165.0435 -151.0141 -0.9538 -7.5440 -3.3739 14.5702 -14.2998 -0.2704 -0.9538 -7.5440 -3.3739 -328.8312 508.1904 -162.9457 -152.2680 126.2777 -61.0996 -119.7421 149.7644 -8.0288 -1.2663 -1430.0280 -8861.1984 -3895.7277 268.4130 -411.6205 409.6492 -1710.3998 -410.9437 -1551.6670 -1545.6618 -879.1511 -2031.5228 -488.0418 -127.6404 75.0660 0 -2195.1636204 6.371E-9 3.773E-6 10.8325881,-10.6315513,-0.2010367,-0.7091529,-5.6088076,-2.5083838 C01 [X(C12H9Cl1F8O1S1)] -0.4646275 -0.0858488 0.2431927 0.|0.|0.|0.|0.|0. -0.000008729 0.000009258 0.000000335 -0.000001447 -0.000002023 -0.000000717 0.000008177 0.000002629 0.000006794 0.000008060 -0.000006272 -0.000005337 0.000003427 -0.000001142 0.000000433 0.000001825 -0.000004654 0.000002606 0.000001579 0.000002303 -0.000001242 -0.000003841 0.000000687 0.000000786 0.000000562 -0.000000683 0.000000025 -0.000002251 0.000003622 -0.000004833 0.000002088 0.000000857 -0.000006120 -0.000000456 -0.000000352 -0.000002997 0.000003427 0.000000610 0.000004706 0.000000500 0.000002138 -0.000000439 -0.000002743 -0.000001783 -0.000000839 -0.000000330 0.000000472 -0.000001403 -0.000000386 0.000000787 0.000001718 0.000004348 -0.000002700 0.000007025 0.000003081 -0.000001943 0.000007820 -0.000000339 0.000000712 0.000000065 -0.000003207 -0.000000663 -0.000002601 -0.000000555 -0.000000938 -0.000001033 -0.000009933 0.000002440 -0.000015932 -0.000002159 0.000000315 -0.000001219 -0.000000760 -0.000000153 -0.000001400 -0.000000939 -0.000003069 0.000001738 0.000002862 0.000001820 -0.000001187 0.000003111 -0.000001555 0.000005989 -0.000004880 -0.000003989 0.000003307 0.000002974 0.000005097 0.000004090 -0.000002878 -0.000001057 -0.000000088 -0.000000188 -0.000000772 -0.000000052 379.6330255999998 AuxInfo=1/0/N:17,18,19,21,1,3,26,16,23,4,2,28,15,29,30,31,10,11,12,13,14,27,9/E:(1,2)(3,4)(5,6)(14,15,16)(17,18,19,20,21)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,22.1/rA:32nCCCCHHHHSFFFFFClC3C3C3C3HC3HC3HHC3O1CFFFH/rB:s1;s2;s1s3;s1;s1;s3;s3;s4;s9;s9;s9;s9;s9;s2;s2;s16;s16;s17;s17;s18;s18;s19s21;s19;s21;s4;s26;s23;s28;s28;s28;s26;/rC:1.5633,.593,.1716;.3194,-.1774,-.3289;-.3991,.1452,1.0011;.7197,1.1591,1.3243;1.9802,1.3457,-.4905;2.34,-.0878,.5043;-1.403,.5581,.9292;-.407,-.7093,1.6702;1.4495,1.0278,3.0248;.0095,.7603,3.6648;1.6758,-.5429,2.8429;2.9131,1.3155,2.4755;1.271,2.5874,3.3243;2.0642,.8828,4.4698;-.4767,.6783,-1.7089;.4863,-1.6217,-.7059;-.5275,-2.5376,-.4471;1.6413,-2.0533,-1.3416;-.3851,-3.8627,-.8099;-1.4401,-2.2133,.0359;1.7908,-3.3806,-1.7083;2.4335,-1.3496,-1.5614;.7774,-4.2854,-1.4411;-1.1779,-4.569,-.6048;2.6943,-3.7068,-2.2024;.2499,2.5987,1.0893;.7746,3.3406,.318;.9189,-5.7405,-1.8019;1.0284,-6.5074,-.7052;-.1493,-6.1863,-2.4789;1.9959,-5.977,-2.5575;-.6504,2.8854,1.6604; Gaussian 16 GINC-EXP-2-16 TVU3 Title Card Required ES64L-G16RevC.01 RwB97XD def2TZVPP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/def2TZVPP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 379.6330255999998 AuxInfo=1/0/N:17,18,19,21,1,3,26,16,23,4,2,28,15,29,30,31,10,11,12,13,14,27,9/E:(1,2)(3,4)(5,6)(14,15,16)(17,18,19,20,21)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,22.1/rA:32nCCCCHHHHSFFFFFClC3C3C3C3HC3HC3HHC3O1CFFFH/rB:s1;s2;s1s3;s1;s1;s3;s3;s4;s9;s9;s9;s9;s9;s2;s2;s16;s16;s17;s17;s18;s18;s19s21;s19;s21;s4;s26;s23;s28;s28;s28;s26;/rC:1.5633,.593,.1716;.3194,-.1774,-.3289;-.3991,.1452,1.0011;.7197,1.1591,1.3243;1.9802,1.3457,-.4905;2.34,-.0878,.5043;-1.403,.5581,.9292;-.407,-.7093,1.6702;1.4495,1.0278,3.0248;.0095,.7603,3.6648;1.6758,-.5429,2.8429;2.9131,1.3155,2.4755;1.271,2.5874,3.3243;2.0642,.8828,4.4698;-.4767,.6783,-1.7089;.4863,-1.6217,-.7059;-.5275,-2.5376,-.4471;1.6413,-2.0532,-1.3416;-.3851,-3.8627,-.8099;-1.4401,-2.2133,.0359;1.7908,-3.3806,-1.7083;2.4335,-1.3496,-1.5614;.7774,-4.2854,-1.4411;-1.1779,-4.569,-.6048;2.6943,-3.7068,-2.2024;.2499,2.5987,1.0893;.7746,3.3406,.318;.9189,-5.7405,-1.8019;1.0284,-6.5074,-.7052;-.1493,-6.1863,-2.4789;1.9959,-5.977,-2.5575;-.6504,2.8854,1.6604; 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 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 1 1 2 2 2 3 3 3 4 4 9 9 9 9 9 16 16 17 17 18 18 19 19 21 21 23 26 26 28 28 28 2 4 5 6 3 15 16 4 7 8 9 26 10 11 12 13 14 17 18 19 20 21 22 23 24 23 25 28 27 32 29 30 31 1.5463 1.5365 1.0857 1.0851 1.5457 1.8084 1.502 1.5441 1.0879 1.0853 1.8551 1.5325 1.5984 1.5973 1.5896 1.598 1.577 1.3905 1.3872 1.3812 1.0822 1.3852 1.0821 1.3887 1.0815 1.3845 1.0802 1.5058 1.1919 1.104 1.3427 1.3409 1.3367 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 2 2 2 4 4 5 1 1 1 3 3 15 2 2 2 4 4 7 1 1 1 3 3 9 4 4 4 4 10 10 10 11 11 12 12 13 2 2 17 16 16 19 16 16 21 17 17 23 18 18 23 19 19 21 4 4 27 23 23 23 29 29 30 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 9 9 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A64 A65 A66 A67 A68 A69 4 10 11 4 10 11 9 9 9 9 9 9 14 12 13 14 12 13 10 4 4 10 4 4 -1 -1 -1 -2 -2 -2 179.6171 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 183.2732 184.5648 178.8273 178.9689 179.9008 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 D85 D86 D87 D88 D89 D90 4 4 4 5 5 5 6 6 6 2 2 2 5 5 5 6 6 6 1 1 1 15 15 15 16 16 16 1 1 3 3 15 15 2 2 2 7 7 7 8 8 8 1 1 1 1 3 3 3 3 26 26 26 26 1 1 3 3 9 9 2 2 18 18 2 2 17 17 16 16 20 20 16 16 22 22 17 17 24 24 18 18 25 25 19 19 19 21 21 21 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 23 23 23 23 23 23 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 3 3 3 3 3 3 3 3 3 16 16 16 16 16 16 4 4 4 4 4 4 4 4 4 9 9 9 9 9 9 9 9 9 9 9 9 26 26 26 26 26 26 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 23 23 23 23 23 23 23 23 28 28 28 28 28 28 3 15 16 3 15 16 3 15 16 3 9 26 3 9 26 3 9 26 4 7 8 4 7 8 4 7 8 17 18 17 18 17 18 1 9 26 1 9 26 1 9 26 10 11 12 13 10 11 12 13 10 11 12 13 27 32 27 32 27 32 19 20 19 20 21 22 21 22 23 24 23 24 23 25 23 25 21 28 21 28 19 28 19 28 29 30 31 29 30 31 -12.0653 100.026 -133.8186 -129.2221 -17.1307 109.0247 102.5774 -145.3312 -19.1759 12.0777 130.782 -101.1882 131.7366 -109.5591 18.4707 -100.7422 17.9621 145.9919 12.006 130.405 -102.5416 -100.7815 17.6175 144.6709 133.9097 -107.6912 19.3622 144.0619 -37.2994 38.2818 -143.0796 -88.2356 90.403 -12.0835 -131.6355 103.2613 -131.5129 108.9351 -16.1681 101.0961 -18.4559 -143.5591 -143.8277 -53.3044 37.2034 126.7948 -40.1783 50.345 140.8528 -129.5558 86.0201 176.5434 -92.9488 -3.3574 -20.6366 156.6325 -120.314 56.9551 111.0905 -71.6404 179.0621 -0.5009 0.4063 -179.1567 -179.057 0.5439 -0.4021 179.1988 -0.156 179.9776 179.4095 -0.4568 0.1474 -179.9656 -179.4561 0.4309 -0.1037 178.8131 179.7626 -1.3205 0.1082 -178.7833 -179.7786 1.3299 -68.1005 50.9864 171.6205 110.8052 -130.1079 -9.4738 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.00010 0.00133 0.00266 0.00329 0.00664 0.01388 0.01583 0.01690 0.01780 0.01831 0.02042 0.02217 0.02402 0.02680 0.02837 0.02912 0.03255 0.03879 0.04124 0.04286 0.04730 0.04794 0.04952 0.05116 0.05675 0.06000 0.06306 0.07338 0.09143 0.09813 0.10192 0.10644 0.11025 0.11814 0.11936 0.12232 0.12686 0.12982 0.13699 0.13729 0.15480 0.15894 0.16114 0.18438 0.18585 0.19180 0.19592 0.19917 0.20063 0.20464 0.21142 0.21402 0.21586 0.21655 0.22373 0.23838 0.23961 0.25723 0.25792 0.25870 0.26534 0.27105 0.28806 0.29069 0.31462 0.31881 0.32079 0.32518 0.33006 0.34679 0.35360 0.35537 0.35713 0.36259 0.36319 0.36543 0.36603 0.36936 0.37557 0.40874 0.41600 0.41870 0.42957 0.43996 0.44739 0.48713 0.48814 0.52797 0.54400 0.93414 Angle between quadratic step and forces= 84.49 degrees. 1 2 3 0.00307482 0.00001503 0.00000000 0.00001432 0.00000003 0.00000003 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 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 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 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 D85 D86 D87 D88 D89 D90 2.92213 2.90356 2.05167 2.05062 2.92097 3.41741 2.83840 2.91791 2.05590 2.05097 3.50569 2.89595 3.02053 3.01847 3.00383 3.01978 2.98005 2.62770 2.62150 2.61008 2.04514 2.61764 2.04493 2.62427 2.04366 2.61641 2.04124 2.84554 2.25242 2.08623 2.53732 2.53401 2.52603 1.55558 2.04532 1.94164 1.99643 1.97587 1.92528 1.56224 1.94482 2.06118 1.93178 2.05811 1.88851 1.55114 2.03899 1.94934 2.01885 1.97493 1.91014 1.56961 2.03274 1.98162 2.01582 1.94186 1.90458 1.59525 1.59165 1.60347 1.62961 1.57941 1.55852 1.53966 1.57897 1.52954 1.56176 1.54519 1.53237 2.10096 2.10205 2.07994 2.10347 2.09490 2.08479 2.10510 2.09476 2.08330 2.09177 2.09579 2.09562 2.08993 2.09518 2.09808 2.09614 2.07340 2.11350 2.15201 1.99837 2.13178 1.94321 1.94702 1.96287 1.86236 1.87023 1.87294 3.13491 3.19872 3.22126 3.12113 3.12360 3.13986 -0.21058 1.74578 -2.33558 -2.25535 -0.29899 1.90284 1.79031 -2.53651 -0.33468 0.21080 2.28258 -1.76607 2.29924 -1.91217 0.32237 -1.75828 0.31350 2.54804 0.20954 2.27600 -1.78969 -1.75897 0.30748 2.52498 2.33717 -1.87957 0.33793 2.51436 -0.65100 0.66814 -2.49721 -1.54000 1.57783 -0.21090 -2.29747 1.80225 -2.29533 1.90128 -0.28219 1.76446 -0.32212 -2.50558 -2.51027 -0.93034 0.64932 2.21299 -0.70124 0.87869 2.45834 -2.26118 1.50133 3.08126 -1.62226 -0.05860 -0.36018 2.73375 -2.09988 0.99405 1.93889 -1.25036 3.12522 -0.00874 0.00709 -3.12687 -3.12513 0.00949 -0.00702 3.12761 -0.00272 3.14120 3.13129 -0.00797 0.00257 -3.14099 -3.13210 0.00752 -0.00181 3.12088 3.13745 -0.02305 0.00189 -3.12036 -3.13773 0.02321 -1.18858 0.88988 2.99534 1.93392 -2.27081 -0.16535 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -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 -0.00000 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 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 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 0.00000 0.00000 -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 -0.00001 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 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -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 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00003 -0.00000 0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00003 -0.00002 0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00006 -0.00005 -0.00007 0.00000 0.00007 -0.00000 0.00006 0.00002 -0.00008 -0.00001 -0.00001 0.00000 0.00001 -0.00005 0.00009 -0.00005 0.00003 0.00003 -0.00001 0.00002 -0.00004 -0.00002 0.00000 0.00004 0.00002 0.00000 -0.00004 -0.00001 0.00001 -0.00007 0.00007 -0.00008 0.00011 -0.00002 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-2.50527 -2.51030 -0.93034 0.64931 2.21296 -0.70127 0.87869 2.45834 -2.26119 1.50122 3.08118 -1.62236 -0.05870 -0.36013 2.73377 -2.09985 0.99405 1.93900 -1.25029 3.12525 -0.00877 0.00709 -3.12693 -3.12511 0.00951 -0.00697 3.12765 -0.00272 3.14108 3.13134 -0.00804 0.00247 -3.14092 -3.13220 0.00760 -0.00186 3.12172 3.13752 -0.02208 0.00199 -3.12117 -3.13780 0.02222 -1.17871 0.89959 3.00494 1.94469 -2.26020 -0.15485 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000002 0.024624 0.003075 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.034283e-07 def2TZVPP (5D, 7F) 32 32 32 1.00e+00 60 F 0.000000 1.546324 0.000000 2.177019 1.545709 0.000000 1.536495 2.163245 1.544094 0.000000 1.085698 2.259211 3.054006 2.217463 0.000000 1.085144 2.187436 2.793489 2.202835 1.781615 0.000000 3.061683 2.256233 1.087935 2.241276 3.752542 3.822019 0.000000 2.797130 2.192514 1.085328 2.209103 3.819750 3.048222 1.774154 0.000000 2.888443 3.738626 2.879576 1.855133 3.569345 2.896695 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2.739358 4.753561 2.364833 3.983500 2.401584 9.481017 9.827416 1.336717 2.156033 2.156777 0.000000 3.517357 3.778694 2.829607 2.229428 3.730497 4.372525 2.552887 3.602977 3.118001 2.994926 4.308400 3.978416 2.559142 4.390019 4.031531 5.215884 5.819410 6.217231 7.190906 5.409181 7.521335 6.150201 7.942167 7.808833 8.340526 1.103987 2.009880 9.426316 9.830452 9.984027 10.165359 0.000000 0.4343486 0.1042058 0.0926529 1 -2195.16362038 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 7.49D-14 1.01D-09 XBig12= 8.67D+01 4.24D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 7.49D-14 1.01D-09 XBig12= 9.11D+00 2.71D-01. 96 vectors produced by pass 2 Test12= 7.49D-14 1.01D-09 XBig12= 2.65D-01 6.35D-02. 96 vectors produced by pass 3 Test12= 7.49D-14 1.01D-09 XBig12= 4.49D-03 8.17D-03. 96 vectors produced by pass 4 Test12= 7.49D-14 1.01D-09 XBig12= 8.21D-05 9.27D-04. 96 vectors produced by pass 5 Test12= 7.49D-14 1.01D-09 XBig12= 8.78D-07 9.80D-05. 96 vectors produced by pass 6 Test12= 7.49D-14 1.01D-09 XBig12= 6.50D-09 7.02D-06. 68 vectors produced by pass 7 Test12= 7.49D-14 1.01D-09 XBig12= 4.56D-11 7.22D-07. 6 vectors produced by pass 8 Test12= 7.49D-14 1.01D-09 XBig12= 3.02D-13 4.55D-08. 3 vectors produced by pass 9 Test12= 7.49D-14 1.01D-09 XBig12= 1.27D-14 7.27D-09. 3 vectors produced by pass 10 Test12= 7.49D-14 1.01D-09 XBig12= 6.78D-16 2.41D-09. 3 vectors produced by pass 11 Test12= 7.49D-14 1.01D-09 XBig12= 7.26D-16 2.15D-09. 3 vectors produced by pass 12 Test12= 7.49D-14 1.01D-09 XBig12= 1.58D-15 3.62D-09. 3 vectors produced by pass 13 Test12= 7.49D-14 1.01D-09 XBig12= 5.85D-16 1.90D-09. 3 vectors produced by pass 14 Test12= 7.49D-14 1.01D-09 XBig12= 1.71D-15 3.56D-09. 2 vectors produced by pass 15 Test12= 7.49D-14 1.01D-09 XBig12= 9.97D-16 2.38D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 766 with 99 vectors. Isotropic polarizability for W= 0.000000 171.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 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4.17632 4.18198 4.19911 4.20501 4.20565 4.22106 4.23613 4.24459 4.24688 4.26134 4.26310 4.28687 4.28844 4.29442 4.29646 4.32859 4.33972 4.34559 4.35510 4.37149 4.37737 4.38292 4.40105 4.40290 4.41701 4.42482 4.44938 4.46306 4.47448 4.48611 4.51543 4.51630 4.52712 4.53958 4.55906 4.58303 4.61116 4.62471 4.64007 4.65964 4.69143 4.71995 4.74540 4.75417 4.77158 4.77882 4.79377 4.80655 4.82810 4.83484 4.86577 4.86912 4.87929 4.91295 4.93173 4.94790 4.96321 4.98509 4.99680 5.02419 5.03470 5.04199 5.05685 5.07047 5.09362 5.10907 5.11160 5.12756 5.14702 5.17591 5.18939 5.20667 5.21747 5.22894 5.26250 5.26771 5.28021 5.29370 5.32862 5.34581 5.34811 5.35937 5.40861 5.41757 5.43090 5.44358 5.44877 5.45951 5.47779 5.51377 5.52176 5.57108 5.62159 5.67262 5.68851 5.74444 5.76833 5.78492 5.79402 5.80506 5.81157 5.89179 5.89454 5.96031 6.00285 6.27212 6.29223 6.40500 6.45646 6.46231 6.46882 6.54064 6.55172 6.57801 6.58813 6.61271 6.83089 6.84526 6.85896 6.86336 6.86370 6.86850 6.86957 6.87382 6.87902 6.88307 6.89310 6.90534 6.90855 6.90937 6.91152 6.91216 6.91299 6.91540 6.91834 6.92332 6.92391 6.92615 6.93016 6.93209 6.93599 6.93792 6.94415 6.94847 6.95389 6.95664 6.96328 7.01135 7.02401 7.04716 7.04931 7.05510 7.05746 7.06035 7.08724 7.13215 7.13698 7.15058 7.16867 7.17950 7.19056 7.21770 7.21821 7.23337 7.24198 7.24626 7.34113 7.34374 7.44190 7.44840 7.52025 7.57786 7.67415 7.70642 7.89760 7.91121 8.22259 8.23544 8.30944 8.31812 8.32267 8.35971 8.36312 8.37037 8.38373 8.39565 8.40090 8.40276 8.40599 8.42502 8.48034 8.48631 8.50926 8.54285 8.56449 8.56689 8.57896 8.59637 8.65614 8.70352 8.71969 8.72150 8.73743 8.76596 8.80896 8.84510 8.86711 8.88279 8.94389 8.97253 8.97632 8.97685 8.99179 9.00096 9.02983 9.07654 9.09094 9.17577 9.23800 9.26207 9.28771 9.65353 9.69830 9.70105 10.89396 11.01625 11.48455 20.94591 22.69231 22.78592 22.97066 23.03011 23.25928 23.34144 23.37099 23.41156 23.44567 23.58201 23.77198 24.18512 25.89940 44.01894 57.00128 57.13062 57.24254 57.32306 57.34289 57.46058 57.49933 57.51032 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 C C C C H H H H S F F F F F Cl C C C C H C H C H H C O C F F F H -0.205251 0.230864 -0.232133 0.073005 0.118597 0.116160 0.109728 0.116048 0.960751 -0.213995 -0.213922 -0.203451 -0.207756 -0.206955 -0.111188 0.046471 -0.185655 -0.178867 -0.131852 0.124170 -0.104583 0.127218 -0.061690 0.122452 0.135313 0.088462 -0.251190 0.564473 -0.178020 -0.179802 -0.179833 0.112433 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 9 10 11 12 13 14 15 16 17 18 19 21 23 26 27 28 29 30 31 C C C C S F F F F F Cl C C C C C C C O C F F F 0.029505 0.230864 -0.006356 0.073005 0.960751 -0.213995 -0.213922 -0.203451 -0.207756 -0.206955 -0.111188 0.046471 -0.061485 -0.051649 -0.009400 0.030730 -0.061690 0.200894 -0.251190 0.564473 -0.178020 -0.179802 -0.179833 0.00000 150.491 -2.087 207.981 -5.067 19.970 156.126 196.215 2.308 212.857 -14.601 1.420 178.455 -7.4182 -3.9982 -2.2415 0.0015 0.0016 0.0022 3.7297 19.6055 34.5387 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -7.0172 19.5991 34.5345 43.6241 59.2567 77.0820 109.2422 123.2578 137.3443 159.2776 172.2714 196.8970 232.8234 246.3976 285.5354 310.7289 323.7775 352.0492 359.3230 370.5868 398.1543 403.9138 415.1689 422.0459 434.2590 440.7017 478.9059 497.4074 516.1027 535.9653 573.5910 578.0530 587.4381 596.7606 607.4555 617.1082 651.2539 654.8844 667.4708 674.7592 739.8026 782.8623 798.4541 815.3762 854.1272 868.0270 872.6938 877.8758 881.1510 887.8727 898.6740 973.0892 1006.7459 1019.6278 1029.5414 1048.8321 1068.5158 1103.7662 1121.1817 1133.1942 1139.2491 1157.5044 1171.2587 1182.1405 1204.1165 1229.2391 1269.3420 1275.3849 1299.5199 1338.4491 1341.7834 1354.4479 1358.3621 1419.3750 1463.0741 1469.1232 1485.5199 1576.1020 1657.5293 1699.0096 1860.0904 2970.0884 3111.0544 3130.9983 3182.3201 3197.2251 3203.6882 3206.8793 3223.7412 3237.6398 18.3243 12.9820 6.3641 6.6133 9.9954 8.9324 9.8898 13.1286 12.8072 12.4172 12.6653 9.9199 7.0372 8.0782 8.1143 4.3431 6.7538 2.5412 10.7446 5.3282 2.9421 8.2042 2.9563 14.8471 6.2931 6.1935 18.2187 5.6941 4.4841 5.4016 14.6995 17.2812 11.3209 18.4567 16.6703 3.7516 3.1928 7.0631 12.1625 5.7256 5.3640 4.0321 5.9092 4.0167 5.2626 3.4580 1.3771 3.6862 5.0597 2.4220 2.6630 2.1947 1.4127 1.3762 3.1074 3.1385 5.7707 4.1783 2.4179 1.2551 2.7435 1.7877 12.4754 3.1729 5.2507 1.1267 1.8883 1.3869 1.8754 7.0011 2.5784 1.7275 2.5755 1.1825 2.9219 1.0853 1.1127 2.6584 7.0715 6.0069 10.7693 1.0879 1.0622 1.0593 1.1058 1.1091 1.0890 1.0902 1.0952 1.0940 0.0005 0.0029 0.0045 0.0074 0.0207 0.0313 0.0695 0.1175 0.1423 0.1856 0.2215 0.2266 0.2248 0.2890 0.3898 0.2471 0.4171 0.1856 0.8174 0.4311 0.2748 0.7886 0.3002 1.5582 0.6992 0.7087 2.4619 0.8300 0.7037 0.9142 2.8494 3.4022 2.3017 3.8726 3.6243 0.8418 0.7978 1.7847 3.1925 1.5359 1.7297 1.4560 2.2196 1.5734 2.2620 1.5351 0.6179 1.6738 2.3146 1.1249 1.2671 1.2244 0.8436 0.8430 1.9406 2.0342 3.8818 2.9992 1.7907 0.9496 2.0979 1.4112 10.0834 2.6125 4.4855 1.0031 1.7926 1.3292 1.8660 7.3895 2.7351 1.8672 2.7999 1.4036 3.6851 1.3801 1.4467 3.8909 11.4468 10.2163 21.9537 5.6541 6.0573 6.1182 6.5978 6.6799 6.5851 6.6056 6.7061 6.7563 0.0581 0.2187 0.1379 0.3306 1.4954 1.9802 3.7677 2.1416 1.4721 0.3936 0.7839 0.5861 0.7019 0.6269 1.2426 7.4717 12.7509 2.1142 2.8261 4.7421 10.2286 1.5250 0.2137 0.3149 2.1879 0.5681 0.1036 7.5294 6.2020 11.9824 6.2014 3.5410 0.3819 1.4083 32.7854 10.0026 35.7219 0.5115 5.5964 22.9331 9.3153 3.0385 8.5126 10.6650 253.5756 222.5593 28.0987 346.3389 199.7422 56.5231 78.3008 3.5858 2.3116 0.2293 3.3116 32.3519 5.7113 77.6973 38.7801 1.9400 6.2494 42.9152 257.3932 16.9725 169.0070 2.5485 2.6062 1.5953 24.3684 73.2327 211.1334 44.4598 96.9914 8.9315 25.0337 15.2469 0.1792 0.1525 2.9831 16.2054 150.0159 49.3160 3.6963 4.6697 1.8312 0.1112 3.7708 2.6661 1.3430 0.4512 0.03 -0.02 0.02 0.03 0.01 -0.02 -0.00 0.03 -0.04 0.01 0.00 -0.01 0.07 -0.02 0.03 0.01 -0.03 0.04 0.01 0.05 -0.07 -0.04 0.03 -0.04 -0.04 -0.02 0.02 -0.07 0.01 -0.03 -0.07 -0.02 0.02 -0.02 -0.05 0.06 -0.02 -0.01 0.01 -0.09 -0.03 0.03 0.09 0.04 -0.04 0.01 0.01 -0.02 -0.01 0.03 -0.04 0.01 -0.01 -0.00 -0.03 0.03 -0.04 -0.01 0.04 -0.06 -0.00 -0.01 -0.01 0.03 -0.02 0.01 -0.03 0.01 -0.03 -0.05 0.04 -0.07 -0.00 -0.02 0.00 0.05 0.01 -0.02 0.09 0.00 0.00 -0.00 0.00 0.01 0.55 0.09 0.02 -0.22 -0.18 0.49 -0.28 0.08 -0.41 0.04 0.03 -0.05 0.06 -0.12 0.10 0.06 -0.11 0.10 0.07 -0.11 0.10 0.02 -0.04 0.04 0.12 -0.17 0.08 0.02 -0.13 0.17 0.04 -0.17 0.11 0.14 -0.09 0.12 -0.01 0.14 0.07 -0.01 0.11 0.05 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