Gaussian 16 GINC-EXP-1-56 KEVINKWY Title Card Required ES64L-G16RevC.01 24-Nov-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 38 38 (5D, 7F) def2SVP UwB97XD def2SVP FTS # opt=(addred,ts,noeigen,maxstep=10,recalc=25,gdiis) freq wb97xd scrf=(solvent=diethylether) nosymm def2svp 511.6850447999997 0 2 AuxInfo=1/0/N:27,23,25,21,22,1,3,20,2,35,31,19,36,37,38,32,33,34,10,11,12,13,15,16,17,18,8,9,14/E:(2,3)(4,5)(6,7)(13,14,15)(16,17,18)(19,20,21,22)(23,24,25,26)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,12.2/rA:38nCCCHHHHNSFFFFSFFFFCl2C3C3C3C3HC3HC3HHHCFFFCFFF/rB:s1;s2;s1;s1;s3;s3;s1s3;s2;s9;s9;s9;s9;;s14;s14;s14;s14;s8s14;s2;s20;s20;s21;s21;s22;s22;s23s25;s23;s25;s27;s14;s31;s31;s31;s9;s35;s35;s35;/rC:.8112,1.3262,-5.5804;1.5687,1.2505,-4.2333;1.0714,2.698,-4.0073;1.3655,1.0483,-6.4876;-.1619,.8173,-5.5878;1.82,3.4532,-3.7308;.2112,2.7858,-3.3305;.6827,2.7728,-5.4145;.8014,.0128,-3.0267;2.1877,-.6967,-2.6349;.5905,-1.0754,-4.2052;-.679,.6198,-3.3132;.9878,1.0348,-1.7868;-3.441,3.8102,-5.6389;-3.265,5.4256,-5.5739;-3.3883,3.7393,-4.0177;-3.6745,2.2047,-5.6991;-3.552,3.8868,-7.2595;-1.1093,3.5099,-5.7616;3.0598,1.0616,-4.3182;3.6048,.1604,-5.2389;3.911,1.7495,-3.4473;4.9818,-.0343,-5.3014;2.9524,-.4088,-5.9041;5.2882,1.5545,-3.5104;3.501,2.4336,-2.7016;5.8263,.6653,-4.44;5.3965,-.7379,-6.0257;5.9435,2.099,-2.8279;6.9066,.5146,-4.491;-5.2044,4.0313,-5.5406;-5.5633,4.8812,-6.4724;-5.8121,2.8855,-5.7249;-5.509,4.5167,-4.3617;.0038,-1.1191,-1.9082;-.9153,-1.7748,-2.5752;.8812,-1.9584,-1.4166;-.5578,-.4378,-.9395; g16 Output=PhNCF3SF4_Caddition_CF3SF4Cl_syn_TS.log nprocshared=16 mem=30GB chk=PhNCF3SF4_Caddition_CF3SF4Cl_syn_TS.chk # opt=(addred,ts,noeigen,maxstep=10,recalc=25,gdiis) freq wb97xd scrf= 1/5=1,8=10,10=4,11=1,18=120,19=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=43,7=101,11=2,25=1,30=1,70=2201,71=2,72=8,74=-58,140=1/1,2,3 4//1 5/5=2,38=5,53=8/2 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 1/5=1,8=10,10=4,11=1,18=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=43,7=101,11=2,25=1,30=1,70=2205,71=2,72=8,74=-58,140=1/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=8/2 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 1/5=1,8=10,11=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 The following ModRedundant input section has been read: B 8 19 B B 14 19 B Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 1 1 2 2 2 3 3 3 8 9 9 9 9 9 14 14 14 14 14 14 20 20 21 21 22 22 23 23 25 25 27 31 31 31 35 35 35 2 4 5 8 3 9 20 6 7 8 19 10 11 12 13 35 15 16 17 18 19 31 21 22 23 24 25 26 27 28 27 29 30 32 33 34 36 37 38 1.5473 1.0989 1.0981 1.4618 1.5472 1.8912 1.5054 1.0988 1.0981 1.4618 1.9684 1.6058 1.6179 1.6255 1.6176 1.78 1.6263 1.6236 1.6235 1.6262 2.3542 1.78 1.3988 1.3986 1.3921 1.0919 1.3923 1.0918 1.3946 1.0916 1.3944 1.0916 1.0919 1.3113 1.31 1.3107 1.3113 1.31 1.3107 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 2 2 2 4 4 5 1 1 1 3 3 9 2 2 2 6 6 7 1 1 3 2 2 2 2 10 10 10 11 11 12 12 13 15 15 15 15 16 16 16 17 17 17 18 18 8 2 2 21 20 20 23 20 20 25 21 21 27 22 22 27 23 23 25 14 14 14 32 32 33 9 9 9 36 36 37 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 14 14 14 19 20 20 20 21 21 21 22 22 22 23 23 23 25 25 25 27 27 27 31 31 31 31 31 31 35 35 35 35 35 35 4 5 8 5 8 8 3 9 20 9 20 20 6 7 8 7 8 8 3 19 19 10 11 12 13 11 13 35 12 35 13 35 35 16 18 19 31 17 19 31 18 19 31 19 31 14 21 22 22 23 24 24 25 26 26 27 28 28 27 29 29 25 30 30 32 33 34 33 34 34 36 37 38 37 38 38 117.3527 114.6512 89.5806 108.9141 112.8475 112.4233 85.6447 112.8828 116.2294 112.8729 116.3591 110.8378 117.4397 114.6253 89.5835 108.8852 112.8474 112.3904 92.0161 115.5069 115.5302 95.4276 91.621 90.726 91.6525 89.6039 89.5796 87.2815 90.2301 88.373 90.2376 86.5649 88.3812 89.9975 90.0233 91.2382 88.9444 89.9139 90.8223 88.9938 89.9909 90.8262 88.9909 91.2424 88.9413 160.0851 120.2537 120.395 119.3142 120.3352 120.27 119.3874 120.3224 120.3275 119.3441 120.0709 119.717 120.212 120.081 119.7085 120.2104 119.8678 120.066 120.0659 108.2062 110.0672 109.0189 109.8742 109.6048 110.0378 108.2062 110.0672 109.0189 109.8742 109.6048 110.0378 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 2 10 11 15 16 19 2 10 11 15 16 19 9 9 9 14 14 14 9 9 9 14 14 14 35 12 13 17 18 31 35 12 13 17 18 31 10 2 2 16 15 15 10 2 2 16 15 15 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 182.7091 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 186.1536 183.2735 179.9114 180.0208 180.1827 180.0193 180.0068 180.5094 177.9366 182.0656 180.1838 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 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 4 4 4 5 5 5 8 8 8 2 2 4 4 5 5 1 1 1 9 9 9 20 20 20 1 1 1 1 3 3 3 3 20 20 20 20 1 1 3 3 9 9 2 2 6 6 7 7 1 3 10 10 10 11 11 11 12 12 12 13 13 13 15 16 17 18 15 15 15 16 16 16 17 17 17 18 18 18 2 2 22 22 2 2 21 21 20 20 24 24 20 20 26 26 21 21 28 28 22 22 29 29 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 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 8 8 9 9 9 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 2 2 2 2 2 2 2 2 2 8 8 8 8 8 8 3 3 3 3 3 3 3 3 3 9 9 9 9 9 9 9 9 9 9 9 9 20 20 20 20 20 20 8 8 8 8 8 8 19 19 35 35 35 35 35 35 35 35 35 35 35 35 19 19 19 19 31 31 31 31 31 31 31 31 31 31 31 31 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 27 27 27 27 27 27 27 27 3 9 20 3 9 20 3 9 20 3 19 3 19 3 19 6 7 8 6 7 8 6 7 8 10 11 12 13 10 11 12 13 10 11 12 13 21 22 21 22 21 22 1 19 1 19 1 19 14 14 36 37 38 36 37 38 36 37 38 36 37 38 8 8 8 8 32 33 34 32 33 34 32 33 34 32 33 34 23 24 23 24 25 26 25 26 27 28 27 28 27 29 27 29 25 30 25 30 23 30 23 30 128.7406 -118.2447 11.4265 -101.5459 11.4688 141.14 13.0583 126.073 -104.2558 -13.8033 -133.4481 -133.507 106.8483 102.825 -16.8198 -128.763 101.5055 -13.0581 118.2125 -11.5189 -126.0826 -11.5732 -141.3046 104.1317 132.5211 42.7651 -47.4857 -137.7443 -132.3965 137.8475 47.5967 -42.6619 0.1493 -89.6067 -179.8575 89.8839 -42.2668 139.9611 -140.8738 41.354 88.3768 -89.3954 13.8042 133.4294 133.6058 -106.769 -102.7904 16.8348 52.8515 -52.8771 -123.4519 -3.3758 117.4058 -33.7713 86.3048 -152.9136 56.557 176.6331 -62.5853 146.8923 -93.0316 27.75 136.2764 46.2611 -43.6647 -133.6734 52.3597 172.4358 -66.7826 142.3757 -97.5481 23.2334 -127.6927 -7.6165 113.1651 -37.6832 82.393 -156.8254 -178.7808 0.227 -0.9847 178.0231 178.7835 -0.3217 0.9906 -178.1146 0.3056 -179.8248 -178.7109 1.1587 -0.3177 179.8046 178.7963 -1.0815 0.3768 -179.8336 -179.4922 0.2975 -0.3708 179.8396 179.5063 -0.2833 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 38 1.00e+00 60 F Berny optimization. saddle point Step number 32 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.08734 0.00026 0.00042 0.00102 0.00141 0.00594 0.00831 0.00929 0.01570 0.01614 0.01639 0.01789 0.01875 0.02202 0.02434 0.02629 0.02769 0.02965 0.03023 0.03707 0.04038 0.04084 0.04219 0.04286 0.05607 0.06177 0.06273 0.06489 0.06614 0.06741 0.06883 0.07246 0.07580 0.07703 0.08020 0.08299 0.08697 0.09282 0.09470 0.09720 0.10098 0.10788 0.11006 0.11042 0.11613 0.11770 0.12207 0.12408 0.12686 0.14176 0.14284 0.14634 0.14719 0.14768 0.16369 0.16995 0.18320 0.18745 0.19026 0.19239 0.19757 0.19926 0.20441 0.22228 0.22334 0.23029 0.23706 0.24079 0.24291 0.25438 0.26334 0.26456 0.26782 0.27418 0.27740 0.28007 0.29288 0.29507 0.29784 0.29991 0.30573 0.31140 0.32836 0.33854 0.34682 0.34724 0.34892 0.35349 0.35712 0.36485 0.36549 0.36664 0.36693 0.36855 0.39043 0.41567 0.41675 0.41848 0.42269 0.43461 0.44011 0.44473 0.46690 0.49289 0.49430 0.52985 0.61699 0.62005 R11 R21 A46 R17 R20 1 0.72225 -0.61937 0.23623 -0.05317 -0.04956 D47 D14 A18 A6 R10 1 2 0.00016839 0.00000001 0.00000005 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 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 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 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 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 2.92144 2.07844 2.07347 2.76358 2.92157 3.59209 2.83884 2.07829 2.07347 2.76351 3.73900 3.07125 3.11285 3.15028 3.11083 3.64392 3.13348 3.11060 3.09808 3.11804 4.42787 3.60914 2.64322 2.64333 2.63085 2.06363 2.63084 2.06373 2.63550 2.06285 2.63557 2.06284 2.06338 2.48119 2.48029 2.48139 2.47831 2.47743 2.47821 2.02728 2.01738 1.58083 1.89839 1.95475 1.96916 1.49597 1.95826 2.04497 1.95874 2.04487 1.92740 2.02713 2.01778 1.58081 1.89834 1.95415 1.96956 1.60484 1.99972 2.00039 1.66612 1.58719 1.56268 1.58843 1.55329 1.55232 1.58078 1.58838 1.55257 1.58639 1.47360 1.55865 1.57977 1.58043 1.58373 1.51556 1.56087 1.57105 1.56476 1.56187 1.57852 1.60537 1.58254 1.56563 2.77658 2.09953 2.09964 2.08346 2.09960 2.09837 2.08511 2.09953 2.09851 2.08504 2.09547 2.08977 2.09794 2.09550 2.08986 2.09783 2.09266 2.09525 2.09528 1.90297 1.92898 1.90202 1.91222 1.90547 1.91198 1.89583 1.92910 1.89748 1.91450 1.91119 1.91549 3.24690 3.22880 3.17562 3.14064 3.16019 3.09929 3.14521 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2.02728 2.01738 1.58082 1.89839 1.95475 1.96916 1.49597 1.95827 2.04496 1.95874 2.04486 1.92740 2.02714 2.01777 1.58080 1.89835 1.95416 1.96956 1.60485 1.99975 2.00041 1.66612 1.58718 1.56268 1.58843 1.55329 1.55232 1.58078 1.58838 1.55256 1.58638 1.47361 1.55865 1.57976 1.58043 1.58372 1.51557 1.56087 1.57106 1.56477 1.56188 1.57853 1.60536 1.58254 1.56561 2.77663 2.09953 2.09964 2.08346 2.09960 2.09837 2.08511 2.09953 2.09851 2.08504 2.09547 2.08977 2.09794 2.09550 2.08986 2.09783 2.09265 2.09525 2.09528 1.90297 1.92897 1.90203 1.91222 1.90547 1.91198 1.89583 1.92910 1.89748 1.91450 1.91119 1.91549 3.24690 3.22880 3.17561 3.14064 3.16019 3.09930 3.14521 3.14303 3.17450 3.12094 3.15384 3.14774 2.14671 -2.17682 0.07972 -1.88077 0.07889 2.33543 0.13997 2.09962 -1.92702 -0.14771 -2.21217 -2.21857 2.00015 1.91558 -0.14888 -2.14600 1.88130 -0.13998 2.17801 -0.07788 -2.09916 -0.07891 -2.33480 1.92711 2.31845 0.76368 -0.82458 -2.41082 -2.31430 2.41411 0.82585 -0.76039 0.00221 -1.55256 -3.14081 1.55613 -0.71863 2.45884 -2.45912 0.71834 1.55242 -1.55330 0.14770 2.21160 2.21826 -2.00103 -1.91610 0.14779 0.90867 -0.91554 -2.12417 -0.02295 2.08053 -0.57107 1.53015 -2.64955 1.01918 3.12040 -1.05930 2.60682 -1.57514 0.52834 2.35152 0.77175 -0.78912 -2.35108 1.04653 -3.13380 -1.03184 2.62664 -1.55369 0.54827 -2.09589 0.00697 2.10893 -0.53420 1.56866 -2.61257 -3.12385 0.00177 -0.01780 3.10782 3.12392 -0.00163 0.01787 -3.10768 0.00597 -3.13815 -3.11977 0.01929 -0.00611 3.13814 3.11956 -0.01937 0.00595 -3.13895 -3.13311 0.00518 -0.00588 3.13902 3.13305 -0.00524 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000000 0.000598 0.000168 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.755760e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 1 1 2 2 2 3 3 3 8 9 9 9 9 9 14 14 14 14 14 14 20 20 21 21 22 22 23 23 25 25 27 31 31 31 35 35 35 2 4 5 8 3 9 20 6 7 8 19 10 11 12 13 35 15 16 17 18 19 31 21 22 23 24 25 26 27 28 27 29 30 32 33 34 36 37 38 1.546 1.0999 1.0972 1.4624 1.546 1.9009 1.5023 1.0998 1.0972 1.4624 1.9786 1.6252 1.6473 1.6671 1.6462 1.9283 1.6582 1.6461 1.6394 1.65 2.3431 1.9099 1.3987 1.3988 1.3922 1.092 1.3922 1.0921 1.3946 1.0916 1.3947 1.0916 1.0919 1.313 1.3125 1.3131 1.3115 1.311 1.3114 -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 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 A70 A71 A72 A73 A74 A75 A76 2 2 2 4 4 5 1 1 1 3 3 9 2 2 2 6 6 7 1 1 3 2 2 2 2 10 10 10 11 11 12 12 13 15 15 15 15 16 16 16 17 17 17 18 18 8 2 2 21 20 20 23 20 20 25 21 21 27 22 22 27 23 23 25 14 14 14 32 32 33 9 9 9 36 36 37 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 14 14 14 19 20 20 20 21 21 21 22 22 22 23 23 23 25 25 25 27 27 27 31 31 31 31 31 31 35 35 35 35 35 35 4 5 8 5 8 8 3 9 20 9 20 20 6 7 8 7 8 8 3 19 19 10 11 12 13 11 13 35 12 35 13 35 35 16 18 19 31 17 19 31 18 19 31 19 31 14 21 22 22 23 24 24 25 26 26 27 28 28 27 29 29 25 30 30 32 33 34 33 34 34 36 37 38 37 38 38 116.1545 115.5874 90.5748 108.7699 111.9987 112.8246 85.7128 112.2002 117.168 112.2273 117.1623 110.4319 116.146 115.6102 90.5737 108.7671 111.9646 112.8477 91.9507 114.5755 114.6141 95.4618 90.939 89.5351 91.0104 88.9967 88.9412 90.5722 91.0077 88.9555 90.8932 84.4313 89.3041 90.5141 90.5517 90.7412 86.8352 89.4312 90.0147 89.6544 89.4887 90.4424 91.9809 90.673 89.7039 159.0865 120.2944 120.3004 119.3737 120.2982 120.2277 119.4679 120.2943 120.2355 119.4639 120.0615 119.7352 120.2031 120.0632 119.74 120.1967 119.9003 120.0489 120.0505 109.0319 110.5221 108.9776 109.5622 109.1755 109.5481 108.623 110.5291 108.7176 109.6929 109.503 109.7495 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 2 10 11 15 16 19 2 10 11 15 16 9 9 9 14 14 14 9 9 9 14 14 35 12 13 17 18 31 35 12 13 17 18 10 2 2 16 15 15 10 2 2 16 15 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 186.0339 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 184.9968 181.9494 179.9453 181.0658 177.5764 180.2073 180.082 181.8854 178.8164 180.7016 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 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 4 4 4 5 5 5 8 8 8 2 2 4 4 5 5 1 1 1 9 9 9 20 20 20 1 1 1 1 3 3 3 3 20 20 20 20 1 1 3 3 9 9 2 2 6 6 7 7 1 3 10 10 10 11 11 11 12 12 12 13 13 13 15 16 17 18 15 15 15 16 16 16 17 17 17 18 18 18 2 2 22 22 2 2 21 21 20 20 24 24 20 20 26 26 21 21 28 28 22 22 29 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 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 8 8 9 9 9 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 2 2 2 2 2 2 2 2 2 8 8 8 8 8 8 3 3 3 3 3 3 3 3 3 9 9 9 9 9 9 9 9 9 9 9 9 20 20 20 20 20 20 8 8 8 8 8 8 19 19 35 35 35 35 35 35 35 35 35 35 35 35 19 19 19 19 31 31 31 31 31 31 31 31 31 31 31 31 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 27 27 27 27 27 27 27 3 9 20 3 9 20 3 9 20 3 19 3 19 3 19 6 7 8 6 7 8 6 7 8 10 11 12 13 10 11 12 13 10 11 12 13 21 22 21 22 21 22 1 19 1 19 1 19 14 14 36 37 38 36 37 38 36 37 38 36 37 38 8 8 8 8 32 33 34 32 33 34 32 33 34 32 33 34 23 24 23 24 25 26 25 26 27 28 27 28 27 29 27 29 25 30 25 30 23 30 23 122.9953 -124.7253 4.5649 -107.7622 4.5172 133.8073 8.0178 120.2972 -110.4127 -8.4607 -126.7441 -127.1124 114.6042 109.7571 -8.5263 -122.954 107.7932 -8.018 124.7936 -4.4592 -120.2703 -4.5182 -133.771 110.4179 132.837 43.7553 -47.245 -138.1301 -132.6005 138.3177 47.3175 -43.5676 0.1263 -88.9555 -179.9557 89.1592 -41.1742 140.8813 -140.8978 41.1577 88.9469 -88.9976 8.4603 126.7109 127.0941 -114.6553 -109.7877 8.4628 52.06 -52.458 -121.705 -1.3139 119.2068 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 511.6850447999997 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7.130750 8.321091 6.687040 7.411541 1.311467 0.000000 5.448594 4.510163 5.462583 6.140097 5.198856 6.161302 5.221381 6.281759 2.685146 2.437094 3.100930 3.645501 3.137182 7.790877 8.936255 6.858684 6.883571 8.925225 7.050204 4.948527 5.400903 5.417353 6.230213 5.422423 6.244521 5.451639 6.616551 6.832678 6.855978 7.456831 8.856871 10.074966 8.575798 8.969954 1.310998 2.144158 0.000000 5.215513 4.396366 4.763500 6.171602 4.885349 5.520610 4.126325 5.621885 2.657264 3.427629 3.638585 2.657556 2.479036 6.261551 7.281056 5.071378 5.575646 7.618560 5.910170 5.325963 6.169271 5.734326 7.230080 6.219099 6.862829 5.424389 7.539648 8.001989 7.402291 8.500074 7.157361 8.426226 6.979917 7.078586 1.311414 2.141993 2.144860 0.000000 0.2549485 0.0735237 0.0630521 0.8060 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.2400, EpsInf= 1.8295) Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 111 vectors produced by pass 0 Test12= 8.60D-14 1.00D-09 XBig12= 2.44D-01 1.32D-01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 8.60D-14 1.00D-09 XBig12= 3.68D-02 4.24D-02. 111 vectors produced by pass 2 Test12= 8.60D-14 1.00D-09 XBig12= 4.49D-03 1.77D-02. 111 vectors produced by pass 3 Test12= 8.60D-14 1.00D-09 XBig12= 1.38D-04 2.84D-03. 111 vectors produced by pass 4 Test12= 8.60D-14 1.00D-09 XBig12= 3.62D-06 3.40D-04. 111 vectors produced by pass 5 Test12= 8.60D-14 1.00D-09 XBig12= 6.70D-08 4.75D-05. 111 vectors produced by pass 6 Test12= 8.60D-14 1.00D-09 XBig12= 6.45D-10 3.91D-06. 91 vectors produced by pass 7 Test12= 8.60D-14 1.00D-09 XBig12= 5.78D-12 4.60D-07. 29 vectors produced by pass 8 Test12= 8.60D-14 1.00D-09 XBig12= 4.76D-14 3.93D-08. 3 vectors produced by pass 9 Test12= 8.60D-14 1.00D-09 XBig12= 8.41D-16 2.81D-09. InvSVY: IOpt=1 It= 1 EMax= 7.77D-16 Solved reduced A of dimension 900 with 117 vectors. 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0.131 -0.2517 0.9589 -0.0015 5.0E-4 9.0E-4 -0.733 0.271 0.462 -0.261 0.097 0.165 -0.244 0.09 0.154 32 F 19 0.9715 -0.2323 -0.046 0.0289 -0.0765 0.9967 0.2351 0.9696 0.0676 -0.002 4.0E-4 0.0016 -1.014 0.214 0.8 -0.362 0.076 0.285 -0.338 0.071 0.267 33 F 19 0.9855 -0.165 0.0408 0.1679 0.9821 -0.0853 -0.026 0.0909 0.9955 -0.0015 4.0E-4 0.0011 -0.746 0.213 0.533 -0.266 0.076 0.19 -0.249 0.071 0.178 34 F 19 0.1146 0.6524 0.7491 0.9933 -0.0837 -0.0791 0.0111 0.7532 -0.6577 -8.0E-4 -7.0E-4 0.0015 -0.112 -0.093 0.206 -0.04 -0.033 0.073 -0.037 -0.031 0.069 35 C 13 0.1073 0.5113 0.8527 0.989 -0.1424 -0.0391 0.1014 0.8475 -0.521 -7.0E-4 -6.0E-4 0.0013 -0.365 -0.287 0.653 -0.13 -0.103 0.233 -0.122 -0.096 0.218 36 F 19 0.1015 0.64 0.7616 0.9907 0.005 -0.1362 -0.091 0.7683 -0.6336 -5.0E-4 -5.0E-4 0.001 -0.264 -0.232 0.496 -0.094 -0.083 0.177 -0.088 -0.077 0.165 37 F 19 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 6 6 6 1 1 1 1 7 16 9 9 9 9 16 9 9 9 9 17 6 6 6 6 1 6 1 6 1 1 1 6 9 9 9 6 9 9 9 -0.000104355 0.000220438 -0.000068209 -0.000588119 0.000374947 -0.000289632 -0.000129234 0.000095306 -0.000179972 0.000015733 -0.000024538 -0.000000143 0.000053285 -0.000140388 0.000244563 0.000026157 -0.000010955 0.000020003 0.000044331 -0.000272380 0.000100428 0.000940363 0.000257349 -0.000373898 0.026734678 0.024969895 -0.024202636 0.025764693 0.008845001 -0.010876999 0.006045813 -0.005896943 -0.018538673 -0.015305322 0.009538709 -0.004894163 0.011315362 0.017892928 0.005214320 0.039441904 -0.012163322 0.000276986 0.003953113 0.013954608 0.001533378 0.014068026 -0.005559431 0.012473940 0.016470259 -0.015034825 -0.000184732 0.006108363 -0.003221609 -0.014741735 -0.000583854 0.000044876 0.000133735 -0.000214981 -0.000070926 0.000097210 0.000038338 0.000050730 0.000111005 0.000005069 -0.000110245 -0.000063121 0.000028431 0.000040886 0.000014543 -0.000040249 0.000040413 0.000043254 0.000013661 -0.000010821 -0.000045010 -0.000067157 -0.000044644 -0.000026980 0.000045068 -0.000028564 0.000013784 0.000025960 -0.000018682 -0.000011732 0.000029915 0.000005689 0.000014177 0.000026549 -0.000000850 -0.000003581 -0.034325012 0.008582157 0.000737918 -0.013304918 0.005849446 -0.002251165 -0.017044645 0.002321197 -0.000255905 -0.015272747 0.005177496 0.002384448 -0.022338804 -0.025572916 0.023765068 -0.011027273 -0.009971099 0.006731388 -0.011209675 -0.013404040 0.012940719 -0.009638728 -0.006704891 0.010157420 0.039441904 0.010181647 0.8059 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 0.8058 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 0.8058 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 0.8059 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 0.8060 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 0.8060 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 0.8060 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 0.8060 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 0.8060 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 0.8060 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 0.8060 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 0.8060 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 0.8060 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 0.8059 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 0.8059 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 0.8059 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 0.8060 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 0.8058 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 0.8059 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 0.8059 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 0.8059 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 0.8059 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 0.8059 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 0.8059 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 0.8059 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.2400, EpsInf= 1.8295) Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 111 vectors produced by pass 0 Test12= 8.60D-14 1.00D-09 XBig12= 2.26D-01 1.24D-01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 8.60D-14 1.00D-09 XBig12= 3.67D-02 3.80D-02. 111 vectors produced by pass 2 Test12= 8.60D-14 1.00D-09 XBig12= 4.63D-03 2.54D-02. 111 vectors produced by pass 3 Test12= 8.60D-14 1.00D-09 XBig12= 1.52D-04 3.97D-03. 111 vectors produced by pass 4 Test12= 8.60D-14 1.00D-09 XBig12= 3.95D-06 3.75D-04. 111 vectors produced by pass 5 Test12= 8.60D-14 1.00D-09 XBig12= 6.64D-08 3.88D-05. 111 vectors produced by pass 6 Test12= 8.60D-14 1.00D-09 XBig12= 6.76D-10 3.29D-06. 93 vectors produced by pass 7 Test12= 8.60D-14 1.00D-09 XBig12= 6.32D-12 3.55D-07. 32 vectors produced by pass 8 Test12= 8.60D-14 1.00D-09 XBig12= 4.99D-14 3.00D-08. 3 vectors produced by pass 9 Test12= 8.60D-14 1.00D-09 XBig12= 1.17D-15 2.41D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 905 with 117 vectors. End of Minotr F.D. properties file 721 does not exist. 0.8059 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 0.8059 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 0.8059 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 0.8059 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 0.8059 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 9 -3130.99843620 0.8059 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 0.000 0.000 0.000 0.000 0.000 0.000 284.984 -25.185 189.081 9.748 23.299 188.762 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 C C C H H H H N S F F F F S F F F F Cl C C C C H C H C H H H C F F F C F F F 13 13 13 1 1 1 1 14 33 19 19 19 19 33 19 19 19 19 35 13 13 13 13 1 13 1 13 1 1 1 13 19 19 19 13 19 19 19 -0.02510 -0.00540 -0.02512 0.01325 0.01543 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AuxInfo=1/0/N:27,23,25,21,22,1,3,20,2,35,31,19,36,37,38,32,33,34,10,11,12,13,15,16,17,18,8,9,14/E:(2,3)(4,5)(6,7)(13,14,15)(16,17,18)(19,20,21,22)(23,24,25,26)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,12.2/rA:38nCCCHHHHNSFFFFSFFFFCl2C3C3C3C3HC3HC3HHHCFFFCFFF/rB:s1;s2;s1;s1;s3;s3;s1s3;s2;s9;s9;s9;s9;;s14;s14;s14;s14;s8s14;s2;s20;s20;s21;s21;s22;s22;s23s25;s23;s25;s27;s14;s31;s31;s31;s9;s35;s35;s35;/rC:.9702,1.4582,-5.7343;1.6606,1.3627,-4.3543;1.2271,2.8346,-4.1651;1.5988,1.2306,-6.6076;.023,.9125,-5.8291;2.0327,3.5543,-3.9589;.4132,3.0009,-3.4483;.7804,2.8973,-5.5561;.7463,.1864,-3.1738;2.077,-.6104,-2.6882;.5584,-.9207,-4.3789;-.6946,.9188,-3.5817;.9542,1.2346,-1.9216;-3.4069,3.6261,-5.5161;-3.3365,5.2782,-5.393;-3.2179,3.4819,-3.8873;-3.51,1.9941,-5.6322;-3.6178,3.7408,-7.1486;-1.0831,3.5175,-5.796;3.135,1.0751,-4.3434;3.6768,.1338,-5.2248;3.972,1.7145,-3.423;5.0399,-.1481,-5.2004;3.031,-.3967,-5.9276;5.335,1.4322,-3.399;3.5586,2.4283,-2.7072;5.8718,.5031,-4.29;5.4536,-.8821,-5.8945;5.9804,1.9389,-2.6791;6.9413,.2837,-4.2726;-5.2935,3.7941,-5.2706;-5.7868,4.5335,-6.237;-5.8663,2.6133,-5.2845;-5.5237,4.3805,-4.1185;-.3529,-.917,-2.0368;-1.2476,-1.5232,-2.7797;.3798,-1.8073,-1.4128;-.9575,-.1491,-1.1624; Gaussian 16 GINC-EXP-1-56 KEVINKWY Title Card Required ES64L-G16RevC.01 UwB97XD def2SVP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVP 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 0 0 0 0 0 0 511.6850447999997 AuxInfo=1/0/N:27,23,25,21,22,1,3,20,2,35,31,19,36,37,38,32,33,34,10,11,12,13,15,16,17,18,8,9,14/E:(2,3)(4,5)(6,7)(13,14,15)(16,17,18)(19,20,21,22)(23,24,25,26)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,12.2/rA:38nCCCHHHHNSFFFFSFFFFCl2C3C3C3C3HC3HC3HHHCFFFCFFF/rB:s1;s2;s1;s1;s3;s3;s1s3;s2;s9;s9;s9;s9;;s14;s14;s14;s14;s8s14;s2;s20;s20;s21;s21;s22;s22;s23s25;s23;s25;s27;s14;s31;s31;s31;s9;s35;s35;s35;/rC:.9702,1.4582,-5.7343;1.6606,1.3627,-4.3543;1.2271,2.8346,-4.1651;1.5988,1.2306,-6.6076;.023,.9125,-5.8291;2.0327,3.5543,-3.9589;.4132,3.0009,-3.4483;.7804,2.8973,-5.5561;.7463,.1864,-3.1738;2.077,-.6104,-2.6882;.5584,-.9207,-4.3789;-.6946,.9188,-3.5817;.9542,1.2346,-1.9216;-3.4069,3.6261,-5.5161;-3.3365,5.2782,-5.393;-3.2179,3.4819,-3.8873;-3.51,1.9941,-5.6322;-3.6178,3.7408,-7.1486;-1.0831,3.5175,-5.796;3.135,1.0751,-4.3434;3.6768,.1338,-5.2248;3.972,1.7145,-3.423;5.0399,-.1481,-5.2004;3.031,-.3967,-5.9276;5.335,1.4323,-3.399;3.5586,2.4283,-2.7072;5.8718,.5031,-4.29;5.4536,-.8821,-5.8945;5.9804,1.9389,-2.6791;6.9413,.2837,-4.2726;-5.2935,3.7941,-5.2706;-5.7868,4.5335,-6.237;-5.8663,2.6133,-5.2845;-5.5237,4.3805,-4.1185;-.3529,-.917,-2.0368;-1.2476,-1.5232,-2.7797;.3798,-1.8073,-1.4128;-.9575,-.1491,-1.1624; Title Card Required Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 2 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 1 1 2 2 2 3 3 3 8 9 9 9 9 9 14 14 14 14 14 14 20 20 21 21 22 22 23 23 25 25 27 31 31 31 35 35 35 2 4 5 8 3 9 20 6 7 8 19 10 11 12 13 35 15 16 17 18 19 31 21 22 23 24 25 26 27 28 27 29 30 32 33 34 36 37 38 1.546 1.0999 1.0972 1.4624 1.546 1.9009 1.5023 1.0998 1.0972 1.4624 1.9786 1.6252 1.6473 1.6671 1.6462 1.9283 1.6582 1.6461 1.6394 1.65 2.3431 1.9099 1.3987 1.3988 1.3922 1.092 1.3922 1.0921 1.3946 1.0916 1.3947 1.0916 1.0919 1.313 1.3125 1.3131 1.3115 1.311 1.3114 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 2 2 2 4 4 5 1 1 1 3 3 9 2 2 2 6 6 7 1 1 3 2 2 2 2 10 10 10 11 11 12 12 13 15 15 15 15 16 16 16 17 17 17 18 18 8 2 2 21 20 20 23 20 20 25 21 21 27 22 22 27 23 23 25 14 14 14 32 32 33 9 9 9 36 36 37 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 14 14 14 19 20 20 20 21 21 21 22 22 22 23 23 23 25 25 25 27 27 27 31 31 31 31 31 31 35 35 35 35 35 35 4 5 8 5 8 8 3 9 20 9 20 20 6 7 8 7 8 8 3 19 19 10 11 12 13 11 13 35 12 35 13 35 35 16 18 19 31 17 19 31 18 19 31 19 31 14 21 22 22 23 24 24 25 26 26 27 28 28 27 29 29 25 30 30 32 33 34 33 34 34 36 37 38 37 38 38 116.1545 115.5874 90.5748 108.7699 111.9987 112.8246 85.7128 112.2002 117.168 112.2273 117.1623 110.4319 116.146 115.6102 90.5737 108.7671 111.9646 112.8477 91.9507 114.5755 114.6141 95.4618 90.939 89.5351 91.0104 88.9967 88.9412 90.5722 91.0077 88.9555 90.8932 84.4313 89.3041 90.5141 90.5517 90.7412 86.8352 89.4312 90.0147 89.6544 89.4887 90.4424 91.9809 90.673 89.7039 159.0865 120.2944 120.3004 119.3737 120.2982 120.2277 119.4679 120.2943 120.2355 119.4639 120.0615 119.7352 120.2031 120.0632 119.74 120.1967 119.9003 120.0489 120.0505 109.0319 110.5221 108.9776 109.5622 109.1755 109.5481 108.623 110.5291 108.7176 109.6929 109.503 109.7495 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 2 10 11 15 16 19 2 10 11 15 16 19 9 9 9 14 14 14 9 9 9 14 14 14 35 12 13 17 18 31 35 12 13 17 18 31 10 2 2 16 15 15 10 2 2 16 15 15 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 186.0339 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 184.9968 181.9494 179.9453 181.0658 177.5764 180.2073 180.082 181.8854 178.8164 180.7016 180.3532 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 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 4 4 4 5 5 5 8 8 8 2 2 4 4 5 5 1 1 1 9 9 9 20 20 20 1 1 1 1 3 3 3 3 20 20 20 20 1 1 3 3 9 9 2 2 6 6 7 7 1 3 10 10 10 11 11 11 12 12 12 13 13 13 15 16 17 18 15 15 15 16 16 16 17 17 17 18 18 18 2 2 22 22 2 2 21 21 20 20 24 24 20 20 26 26 21 21 28 28 22 22 29 29 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 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 8 8 9 9 9 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 2 2 2 2 2 2 2 2 2 8 8 8 8 8 8 3 3 3 3 3 3 3 3 3 9 9 9 9 9 9 9 9 9 9 9 9 20 20 20 20 20 20 8 8 8 8 8 8 19 19 35 35 35 35 35 35 35 35 35 35 35 35 19 19 19 19 31 31 31 31 31 31 31 31 31 31 31 31 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 27 27 27 27 27 27 27 27 3 9 20 3 9 20 3 9 20 3 19 3 19 3 19 6 7 8 6 7 8 6 7 8 10 11 12 13 10 11 12 13 10 11 12 13 21 22 21 22 21 22 1 19 1 19 1 19 14 14 36 37 38 36 37 38 36 37 38 36 37 38 8 8 8 8 32 33 34 32 33 34 32 33 34 32 33 34 23 24 23 24 25 26 25 26 27 28 27 28 27 29 27 29 25 30 25 30 23 30 23 30 122.9953 -124.7253 4.5649 -107.7622 4.5172 133.8073 8.0178 120.2972 -110.4127 -8.4607 -126.7441 -127.1124 114.6042 109.7571 -8.5263 -122.954 107.7932 -8.018 124.7936 -4.4592 -120.2703 -4.5182 -133.771 110.4179 132.837 43.7553 -47.245 -138.1301 -132.6005 138.3177 47.3175 -43.5676 0.1263 -88.9555 -179.9557 89.1592 -41.1742 140.8813 -140.8978 41.1577 88.9469 -88.9976 8.4603 126.7109 127.0941 -114.6553 -109.7877 8.4628 52.06 -52.458 -121.705 -1.3139 119.2068 -32.719 87.6722 -151.8072 58.3955 178.7867 -60.6927 149.3608 -90.248 30.2727 134.7281 44.2138 -45.2176 -134.7114 59.9661 -179.5487 -59.1154 150.5001 -89.0147 31.4186 -120.081 0.4043 120.8375 -30.6029 89.8824 -149.6844 -178.9833 0.1015 -1.0198 178.065 178.9871 -0.0936 1.0238 -178.057 0.3421 -179.8027 -178.7497 1.1055 -0.35 179.8021 178.7378 -1.1101 0.3408 -179.8484 -179.5137 0.2971 -0.3368 179.8524 179.5104 -0.3004 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. saddle point 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. -0.08738 0.00035 0.00036 0.00090 0.00141 0.00591 0.00835 0.00997 0.01569 0.01598 0.01663 0.01789 0.01875 0.02202 0.02435 0.02629 0.02768 0.02965 0.03023 0.03703 0.04035 0.04084 0.04203 0.04282 0.05604 0.06176 0.06267 0.06488 0.06609 0.06745 0.06883 0.07234 0.07586 0.07663 0.08022 0.08298 0.08683 0.09285 0.09456 0.09724 0.10112 0.10786 0.11003 0.11040 0.11612 0.11761 0.12196 0.12386 0.12688 0.14180 0.14281 0.14602 0.14715 0.14764 0.16268 0.16902 0.18307 0.18694 0.19022 0.19237 0.19757 0.19909 0.20414 0.22227 0.22323 0.22980 0.23723 0.24073 0.24292 0.25434 0.26316 0.26471 0.26762 0.27403 0.27747 0.27975 0.29291 0.29515 0.29780 0.29994 0.30554 0.31239 0.32909 0.33843 0.34676 0.34718 0.34893 0.35350 0.35726 0.36483 0.36548 0.36662 0.36692 0.36853 0.38915 0.41572 0.41669 0.41850 0.42252 0.43458 0.44009 0.44441 0.46508 0.49289 0.49429 0.52985 0.61707 0.61997 R11 R21 A46 R17 R20 1 0.72265 -0.61926 0.23623 -0.05317 -0.04982 D47 D14 A6 A18 R10 Angle between quadratic step and forces= 79.13 degrees. 1 2 0.00008197 0.00000000 0.00000000 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 R34 R35 R36 R37 R38 R39 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 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 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 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 2.92144 2.07844 2.07347 2.76358 2.92157 3.59209 2.83884 2.07829 2.07347 2.76351 3.73900 3.07125 3.11285 3.15028 3.11083 3.64392 3.13348 3.11060 3.09808 3.11804 4.42787 3.60914 2.64322 2.64333 2.63085 2.06363 2.63084 2.06373 2.63550 2.06285 2.63557 2.06284 2.06338 2.48119 2.48029 2.48139 2.47831 2.47743 2.47821 2.02728 2.01738 1.58083 1.89839 1.95475 1.96916 1.49597 1.95826 2.04497 1.95874 2.04487 1.92740 2.02713 2.01778 1.58081 1.89834 1.95415 1.96956 1.60484 1.99972 2.00039 1.66612 1.58719 1.56268 1.58843 1.55329 1.55232 1.58078 1.58838 1.55257 1.58639 1.47360 1.55865 1.57977 1.58043 1.58373 1.51556 1.56087 1.57105 1.56476 1.56187 1.57852 1.60537 1.58254 1.56563 2.77658 2.09953 2.09964 2.08346 2.09960 2.09837 2.08511 2.09953 2.09851 2.08504 2.09547 2.08977 2.09794 2.09550 2.08986 2.09783 2.09266 2.09525 2.09528 1.90297 1.92898 1.90202 1.91222 1.90547 1.91198 1.89583 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-0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00003 0.00001 0.00003 0.00001 0.00003 0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 0.00011 0.00012 0.00012 0.00011 -0.00008 -0.00008 -0.00008 -0.00008 -0.00009 -0.00009 -0.00008 -0.00009 -0.00009 -0.00008 -0.00008 -0.00008 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 2.92144 2.07844 2.07347 2.76358 2.92157 3.59209 2.83884 2.07829 2.07347 2.76351 3.73899 3.07125 3.11285 3.15028 3.11083 3.64392 3.13348 3.11060 3.09809 3.11804 4.42788 3.60914 2.64322 2.64333 2.63085 2.06363 2.63084 2.06373 2.63550 2.06285 2.63557 2.06284 2.06338 2.48119 2.48029 2.48139 2.47831 2.47743 2.47821 2.02728 2.01738 1.58083 1.89839 1.95474 1.96916 1.49597 1.95827 2.04497 1.95874 2.04487 1.92740 2.02713 2.01778 1.58081 1.89834 1.95415 1.96956 1.60484 1.99973 2.00040 1.66612 1.58718 1.56268 1.58843 1.55329 1.55232 1.58078 1.58838 1.55256 1.58638 1.47361 1.55865 1.57976 1.58043 1.58373 1.51557 1.56087 1.57106 1.56477 1.56188 1.57852 1.60536 1.58254 1.56561 2.77661 2.09953 2.09964 2.08346 2.09960 2.09837 2.08511 2.09953 2.09851 2.08504 2.09547 2.08977 2.09794 2.09550 2.08986 2.09783 2.09266 2.09525 2.09528 1.90297 1.92897 1.90203 1.91222 1.90547 1.91198 1.89583 1.92910 1.89748 1.91450 1.91119 1.91549 3.24690 3.22880 3.17562 3.14063 3.16019 3.09930 3.14521 3.14303 3.17450 3.12094 3.15384 3.14774 2.14668 -2.17686 0.07968 -1.88080 0.07885 2.33539 0.13995 2.09959 -1.92705 -0.14768 -2.21213 -2.21854 2.00020 1.91562 -0.14883 -2.14596 1.88134 -0.13995 2.17805 -0.07784 -2.09913 -0.07887 -2.33476 1.92714 2.31844 0.76367 -0.82458 -2.41083 -2.31431 2.41410 0.82585 -0.76040 0.00220 -1.55257 -3.14082 1.55612 -0.71862 2.45884 -2.45913 0.71834 1.55242 -1.55330 0.14767 2.21155 2.21822 -2.00108 -1.91615 0.14773 0.90863 -0.91557 -2.12417 -0.02295 2.08053 -0.57107 1.53015 -2.64955 1.01918 3.12040 -1.05930 2.60682 -1.57514 0.52834 2.35156 0.77179 -0.78908 -2.35104 1.04653 -3.13380 -1.03184 2.62664 -1.55369 0.54827 -2.09589 0.00697 2.10893 -0.53420 1.56866 -2.61257 -3.12385 0.00177 -0.01780 3.10782 3.12392 -0.00163 0.01787 -3.10768 0.00597 -3.13815 -3.11977 0.01929 -0.00611 3.13814 3.11956 -0.01937 0.00595 -3.13895 -3.13311 0.00518 -0.00588 3.13902 3.13305 -0.00524 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000000 0.000460 0.000082 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.699629e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 1 1 2 2 2 3 3 3 8 9 9 9 9 9 14 14 14 14 14 14 20 20 21 21 22 22 23 23 25 25 27 31 31 31 35 35 35 2 4 5 8 3 9 20 6 7 8 19 10 11 12 13 35 15 16 17 18 19 31 21 22 23 24 25 26 27 28 27 29 30 32 33 34 36 37 38 1.546 1.0999 1.0972 1.4624 1.546 1.9009 1.5023 1.0998 1.0972 1.4624 1.9786 1.6252 1.6473 1.6671 1.6462 1.9283 1.6582 1.6461 1.6394 1.65 2.3431 1.9099 1.3987 1.3988 1.3922 1.092 1.3922 1.0921 1.3946 1.0916 1.3947 1.0916 1.0919 1.313 1.3125 1.3131 1.3115 1.311 1.3114 -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 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 A70 A71 A72 A73 A74 A75 A76 2 2 2 4 4 5 1 1 1 3 3 9 2 2 2 6 6 7 1 1 3 2 2 2 2 10 10 10 11 11 12 12 13 15 15 15 15 16 16 16 17 17 17 18 18 8 2 2 21 20 20 23 20 20 25 21 21 27 22 22 27 23 23 25 14 14 14 32 32 33 9 9 9 36 36 37 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 14 14 14 19 20 20 20 21 21 21 22 22 22 23 23 23 25 25 25 27 27 27 31 31 31 31 31 31 35 35 35 35 35 35 4 5 8 5 8 8 3 9 20 9 20 20 6 7 8 7 8 8 3 19 19 10 11 12 13 11 13 35 12 35 13 35 35 16 18 19 31 17 19 31 18 19 31 19 31 14 21 22 22 23 24 24 25 26 26 27 28 28 27 29 29 25 30 30 32 33 34 33 34 34 36 37 38 37 38 38 116.1545 115.5874 90.5748 108.7699 111.9987 112.8246 85.7128 112.2002 117.168 112.2273 117.1623 110.4319 116.146 115.6102 90.5737 108.7671 111.9646 112.8477 91.9507 114.5755 114.6141 95.4618 90.939 89.5351 91.0104 88.9967 88.9412 90.5722 91.0077 88.9555 90.8932 84.4313 89.3041 90.5141 90.5517 90.7412 86.8352 89.4312 90.0147 89.6544 89.4887 90.4424 91.9809 90.673 89.7039 159.0865 120.2944 120.3004 119.3737 120.2982 120.2277 119.4679 120.2943 120.2355 119.4639 120.0615 119.7352 120.2031 120.0632 119.74 120.1967 119.9003 120.0489 120.0505 109.0319 110.5221 108.9776 109.5622 109.1755 109.5481 108.623 110.5291 108.7176 109.6929 109.503 109.7495 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 2 10 11 15 16 19 2 10 11 15 16 9 9 9 14 14 14 9 9 9 14 14 35 12 13 17 18 31 35 12 13 17 18 10 2 2 16 15 15 10 2 2 16 15 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 186.0339 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 184.9968 181.9494 179.9453 181.0658 177.5764 180.2073 180.082 181.8854 178.8164 180.7016 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 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 4 4 4 5 5 5 8 8 8 2 2 4 4 5 5 1 1 1 9 9 9 20 20 20 1 1 1 1 3 3 3 3 20 20 20 20 1 1 3 3 9 9 2 2 6 6 7 7 1 3 10 10 10 11 11 11 12 12 12 13 13 13 15 16 17 18 15 15 15 16 16 16 17 17 17 18 18 18 2 2 22 22 2 2 21 21 20 20 24 24 20 20 26 26 21 21 28 28 22 22 29 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 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 8 8 9 9 9 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 2 2 2 2 2 2 2 2 2 8 8 8 8 8 8 3 3 3 3 3 3 3 3 3 9 9 9 9 9 9 9 9 9 9 9 9 20 20 20 20 20 20 8 8 8 8 8 8 19 19 35 35 35 35 35 35 35 35 35 35 35 35 19 19 19 19 31 31 31 31 31 31 31 31 31 31 31 31 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 27 27 27 27 27 27 27 3 9 20 3 9 20 3 9 20 3 19 3 19 3 19 6 7 8 6 7 8 6 7 8 10 11 12 13 10 11 12 13 10 11 12 13 21 22 21 22 21 22 1 19 1 19 1 19 14 14 36 37 38 36 37 38 36 37 38 36 37 38 8 8 8 8 32 33 34 32 33 34 32 33 34 32 33 34 23 24 23 24 25 26 25 26 27 28 27 28 27 29 27 29 25 30 25 30 23 30 23 122.9953 -124.7253 4.5649 -107.7622 4.5172 133.8073 8.0178 120.2972 -110.4127 -8.4607 -126.7441 -127.1124 114.6042 109.7571 -8.5263 -122.954 107.7932 -8.018 124.7936 -4.4592 -120.2703 -4.5182 -133.771 110.4179 132.837 43.7553 -47.245 -138.1301 -132.6005 138.3177 47.3175 -43.5676 0.1263 -88.9555 -179.9557 89.1592 -41.1742 140.8813 -140.8978 41.1577 88.9469 -88.9976 8.4603 126.7109 127.0941 -114.6553 -109.7877 8.4628 52.06 -52.458 -121.705 -1.3139 119.2068 -32.719 87.6722 -151.8072 58.3955 178.7867 -60.6927 149.3608 -90.248 30.2727 134.7281 44.2138 -45.2176 -134.7114 59.9661 -179.5487 -59.1154 150.5001 -89.0147 31.4186 -120.081 0.4043 120.8375 -30.6029 89.8824 -149.6844 -178.9833 0.1015 -1.0198 178.065 178.9871 -0.0936 1.0238 -178.057 0.3421 -179.8027 -178.7497 1.1055 -0.35 179.8021 178.7378 -1.1101 0.3408 -179.8484 -179.5137 0.2971 -0.3368 179.8524 179.5104 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) 38 38 38 1.00e+00 60 F 0.000000 1.545962 0.000000 2.103059 1.546030 0.000000 1.099864 2.258031 2.945712 0.000000 1.097234 2.249250 2.813066 1.786126 0.000000 2.945281 2.257928 1.099784 3.550227 3.809973 0.000000 2.813518 2.249582 1.097235 3.810673 3.190918 1.786031 0.000000 1.462426 2.138704 1.462385 2.133872 2.141848 2.133359 2.142091 0.000000 2.867740 1.900851 2.868243 3.688977 2.846266 3.689760 2.847420 3.609127 0.000000 3.844887 2.615861 3.843402 4.356642 4.050127 4.354552 4.048184 4.712808 1.625238 0.000000 2.768737 2.535606 3.820378 3.267662 2.397972 4.730350 4.033143 4.001531 1.647251 2.293704 0.000000 2.774190 2.518113 2.775594 3.809600 2.359186 3.811442 2.362304 3.160470 1.667059 3.289167 2.364130 0.000000 3.819269 2.536434 2.769034 4.730170 4.029828 3.270299 2.396516 4.000566 1.646178 2.291817 3.292507 2.361047 0.000000 4.889429 5.670300 4.891461 5.655709 4.384772 5.658624 4.388639 4.250460 5.879429 7.484573 6.139246 4.292814 6.136735 0.000000 5.766810 6.432780 5.320315 6.497326 5.525918 5.818675 4.798776 4.758564 6.893543 8.443814 7.390858 5.409726 6.841913 1.658167 0.000000 5.004655 5.339332 4.500491 5.972341 4.569012 5.251616 3.689026 4.371835 5.204269 6.798586 5.821060 3.609708 5.130393 1.646060 2.346915 0.000000 4.513267 5.363415 5.029855 5.256785 3.700098 5.996361 4.601601 4.385093 5.237149 6.831171 5.159269 3.645139 5.854460 1.639436 3.297426 2.311642 0.000000 5.315958 6.428343 5.761543 5.814270 4.795341 6.491285 5.521595 4.752995 6.890403 8.441445 6.843987 5.406546 7.382750 1.649995 2.350466 3.295850 2.315588 0.000000 2.908662 3.774830 2.909239 3.616772 2.830265 3.617324 2.831561 1.978591 4.617262 6.056779 4.939630 3.436185 4.936948 2.343128 2.887956 2.863869 2.870073 2.881588 0.000000 2.601461 1.502251 2.601440 2.740591 3.452244 2.740323 3.452262 3.214829 2.804230 2.588515 3.259379 3.907760 3.262884 7.118952 7.787655 6.808799 6.830900 7.782931 5.086015 0.000000 3.056047 2.516570 3.797128 2.726424 3.784401 4.000686 4.693340 4.016946 3.577347 3.089984 3.398863 4.735539 4.419892 7.903189 8.699385 7.780457 7.434825 8.361913 5.867900 1.398732 0.000000 3.797158 2.516697 3.056011 4.001050 4.693265 2.726277 3.784187 4.016876 3.577997 3.088120 4.417122 4.736605 3.404567 7.904629 8.366240 7.418420 7.806300 8.694204 5.868190 1.398791 2.415045 0.000000 4.407745 3.797164 4.950339 3.965208 5.166197 4.928759 5.864540 5.248318 4.759641 3.912037 4.621266 6.053376 5.418047 9.257106 9.982305 9.115525 8.824773 9.688882 7.161217 2.420630 1.392185 2.787337 0.000000 2.779441 2.729296 4.099051 2.271974 3.282052 4.525875 4.954215 4.006746 3.625449 3.383811 2.964313 4.595033 4.798216 7.602624 8.546100 7.632542 6.970511 7.925638 5.680171 2.164929 1.092024 3.408267 2.150925 0.000000 4.950309 3.797227 4.407707 4.929021 5.864503 3.965047 5.165969 5.248220 4.760144 3.910598 5.414135 6.054211 4.627425 9.258310 9.693395 8.808598 9.139834 9.976968 7.161417 2.420632 2.787283 1.392182 2.414416 3.879095 0.000000 4.099242 2.729640 2.779550 4.526441 4.954169 2.272169 3.281821 4.006796 3.626645 3.380759 4.797049 4.597080 2.970632 7.605434 7.929509 6.958662 7.662153 8.540931 5.680864 2.165112 3.408360 1.092079 3.879200 4.316286 2.150924 0.000000 5.198485 4.298568 5.198497 4.915268 6.061764 4.915074 6.061668 5.766960 5.255195 4.266938 5.501647 6.617596 5.506986 9.866692 10.431242 9.573819 9.593900 10.426211 7.728232 2.796474 2.414213 2.414266 1.394644 3.400292 1.394685 3.400363 0.000000 5.059954 4.668822 5.887882 4.453211 5.719736 5.927076 6.816652 6.019671 5.540976 4.664334 5.124601 6.811180 6.364632 9.948615 10.745461 9.912973 9.417325 10.258247 7.879938 3.407668 2.153449 3.878934 1.091612 2.470892 3.405518 4.970760 2.160648 0.000000 5.887903 4.668986 5.060009 5.927399 6.816623 4.453238 5.719526 6.019616 5.541804 4.662202 6.361240 6.812585 5.131475 9.950724 10.262562 9.404721 9.939380 10.739976 7.880370 3.407718 3.878878 2.153495 3.405466 4.970653 1.091610 2.470927 2.160614 4.309847 0.000000 6.258596 5.390460 6.258618 5.906903 7.119019 5.906736 7.118909 6.814327 6.292435 5.193424 6.496431 7.693368 6.502041 10.945491 11.481862 10.657677 10.677227 11.476753 8.784602 3.888357 3.403811 3.403865 2.159239 4.300265 2.159292 4.300323 1.091892 2.490557 2.490516 0.000000 6.701128 7.423637 6.682938 7.474129 6.072969 7.446604 6.042893 6.146373 7.341106 8.966217 7.567625 5.680647 7.536660 1.909877 2.459161 2.513805 2.559656 2.517448 4.252044 8.904610 9.688464 9.674037 11.060105 9.343045 11.047454 9.316410 11.681464 11.736904 11.715727 12.767507 0.000000 7.440926 8.310372 7.508345 8.098991 6.858009 8.203330 6.968966 6.802155 8.423940 10.044589 8.571004 6.785829 8.657226 2.647080 2.696548 3.636830 3.463874 2.482779 4.832374 9.754235 10.485337 10.540371 11.841074 10.107288 11.889795 10.209211 12.488362 12.481653 12.564171 13.561898 1.312989 0.000000 6.947917 7.686509 7.184616 7.706434 6.154095 8.064575 6.553924 6.658270 7.353322 8.957035 7.388163 5.702356 7.728479 2.669812 3.676092 3.117814 2.460959 3.130757 4.894665 9.180102 9.860102 10.053047 11.250668 9.414638 11.420088 9.772632 11.967650 11.862872 12.148515 13.056974 1.312515 2.144918 0.000000 7.302098 7.795900 6.925706 8.175996 6.761581 7.603112 6.131797 6.633835 7.602362 9.204635 8.072293 5.965873 7.529037 2.646307 2.685896 2.485474 3.470065 3.636327 4.824664 9.270848 10.193487 9.887262 11.544201 9.963824 11.274777 9.396265 12.038298 12.302369 11.848057 13.121853 1.313094 2.140268 2.144817 0.000000 4.589483 3.823817 4.593483 5.414182 4.227272 5.420151 4.234252 5.312110 1.928279 2.534215 2.513143 2.423525 2.520129 6.486341 7.651577 5.566229 5.600763 7.647495 5.859119 4.631840 5.244594 5.248831 6.299315 5.182664 6.302875 5.190328 6.770525 6.971215 6.977003 7.723018 7.553939 8.767975 7.308089 7.689884 0.000000 4.747240 4.389135 5.199348 5.507933 4.104313 6.158869 4.865415 5.600113 2.655813 3.448748 2.486291 2.629035 3.631754 6.218170 7.579681 5.491774 5.062206 7.239701 5.876464 5.329426 5.742236 6.175733 6.876231 5.429948 7.242102 6.222389 7.554611 7.417403 8.014945 8.517660 7.130750 8.321091 6.687040 7.411541 1.311467 0.000000 5.448594 4.510163 5.462583 6.140097 5.198856 6.161302 5.221381 6.281759 2.685146 2.437094 3.100930 3.645501 3.137182 7.790877 8.936255 6.858684 6.883571 8.925225 7.050204 4.948527 5.400903 5.417353 6.230213 5.422423 6.244521 5.451639 6.616551 6.832678 6.855978 7.456831 8.856871 10.074966 8.575798 8.969954 1.310998 2.144158 0.000000 5.215513 4.396366 4.763500 6.171602 4.885349 5.520610 4.126325 5.621885 2.657264 3.427629 3.638585 2.657556 2.479036 6.261551 7.281056 5.071378 5.575646 7.618560 5.910170 5.325963 6.169271 5.734326 7.230080 6.219099 6.862829 5.424389 7.539648 8.001989 7.402291 8.500074 7.157361 8.426226 6.979917 7.078586 1.311414 2.141993 2.144860 0.000000 0.2549485 0.0735237 0.0630521 1 -3130.99843620 0.8059 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.2400, EpsInf= 1.8295) 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 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 8.60D-14 1.00D-09 XBig12= 3.06D+02 8.04D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 8.60D-14 1.00D-09 XBig12= 3.89D+01 8.60D-01. 114 vectors produced by pass 2 Test12= 8.60D-14 1.00D-09 XBig12= 2.99D+00 2.62D-01. 114 vectors produced by pass 3 Test12= 8.60D-14 1.00D-09 XBig12= 9.96D-02 4.23D-02. 114 vectors produced by pass 4 Test12= 8.60D-14 1.00D-09 XBig12= 2.23D-03 5.65D-03. 114 vectors produced by pass 5 Test12= 8.60D-14 1.00D-09 XBig12= 2.64D-05 6.01D-04. 114 vectors produced by pass 6 Test12= 8.60D-14 1.00D-09 XBig12= 2.26D-07 4.23D-05. 96 vectors produced by pass 7 Test12= 8.60D-14 1.00D-09 XBig12= 1.87D-09 4.39D-06. 30 vectors produced by pass 8 Test12= 8.60D-14 1.00D-09 XBig12= 1.81D-11 3.79D-07. 3 vectors produced by pass 9 Test12= 8.60D-14 1.00D-09 XBig12= 1.91D-13 3.33D-08. 3 vectors produced by pass 10 Test12= 8.60D-14 1.00D-09 XBig12= 1.90D-15 2.99D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 930 with 117 vectors. Isotropic polarizability for W= 0.000000 252.19 Bohr**3. 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106 107 108 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -401.3117 10.9121 16.8704 19.1987 22.9693 24.4305 39.6777 46.9008 60.0058 67.7777 90.5339 97.9021 140.3414 152.2993 185.2511 192.0507 227.6703 249.6322 262.6359 273.6384 285.6306 291.9206 299.1933 304.0401 306.1877 321.2395 322.8269 332.4058 336.1901 340.7895 346.9059 352.6763 371.3245 392.4505 406.4284 410.0170 419.5775 420.8575 428.8019 436.2756 442.9165 523.1105 524.7392 573.2369 577.5867 577.9303 579.1981 580.3472 584.4325 584.6744 588.3622 601.3942 613.0925 632.6910 702.0048 721.9166 751.7204 796.4365 798.5515 806.4241 809.3911 811.3780 817.9598 828.9817 834.3441 857.4001 871.2409 955.1974 975.2335 1018.7736 1020.4995 1048.0079 1055.8157 1072.5415 1077.6249 1098.0852 1106.1819 1111.9341 1141.0341 1162.3598 1177.0694 1178.3282 1181.6048 1205.2006 1280.2109 1304.3254 1309.0436 1311.7781 1315.3227 1319.2015 1340.7519 1355.4539 1372.2207 1416.1886 1434.6065 1495.7626 1546.7501 1675.2394 1696.6973 3100.4526 3104.7709 3179.2389 3180.6120 3210.0933 3214.5608 3220.4229 3228.5812 3235.7827 20.0780 13.9428 16.9627 17.5810 17.8771 11.7644 12.4444 8.5703 7.1979 4.5119 10.1085 13.6855 10.2415 9.3733 7.6355 16.1906 5.7371 12.0299 8.7879 10.1893 5.1672 5.2884 11.9135 11.6747 12.0801 17.5005 13.4376 15.8390 11.6418 4.3518 16.6467 9.3321 11.0040 4.0377 14.2704 16.3447 2.9824 12.9467 15.4759 15.4534 12.0606 4.3183 4.3867 6.4678 13.7683 16.6426 17.9721 17.4797 17.4283 17.9373 10.9672 18.6640 6.4563 6.3823 12.8379 1.5459 3.9785 2.1819 14.2869 24.5495 22.9690 15.1558 11.3877 14.0427 1.5729 4.9776 1.2657 1.5398 2.6341 1.3957 5.3373 1.3501 3.3477 1.9329 3.0999 3.3184 1.7985 1.7946 2.1137 6.5375 10.6975 1.1010 1.4585 1.1125 1.3682 2.0275 13.1681 13.1211 13.1066 13.0549 1.5245 2.3161 4.2007 1.0778 1.1031 2.4789 2.5411 6.2989 6.2507 1.0600 1.0639 1.1054 1.1067 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