Gaussian 16 GINC-IRENE4474 PENASFRA cf3_benzopiperidine AS64L-G16RevC.02 5-Jun-2023 Gaussian 16 7-Dec-2021 AS64L-G16RevC.02 RwB97XD GenECP FOpt # opt freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regular,orbitals=20,nbo) optcyc=300 scfcyc=300 294.9472191999999 0 1 AuxInfo=1/0/N:16,1,6,14,15,2,5,12,13,3,4,28,29,11,30,31,32,33,34,35,23/E:(4,5)(8,9)(12,13)(15,16,17,18,19,20)/CRV:2.3,3.3,6.3,7.3,10.3,11.3/rA:35nC3C3C3C3C3C3HHHHBCCCCCHHHHHHNHHHHCCFFFFFF/rB:s1;s2;s3;s4;s1s5;s1;s2;s5;s6;s3;;;s12;s13;s14s15;s14;s14;s15;s15;s16;s16;s4s12s13;s13;s13;s12;s12;s11;s11;s28;s28;s28;s29;s29;s29;/rC:-.6027,.9557,.7062;.7766,1.0614,.7853;1.4691,2.1754,.2867;.7255,3.2475,-.2704;-.6672,3.1198,-.3625;-1.3168,1.9893,.1126;-1.1114,.0794,1.0891;1.3458,.2465,1.2189;-1.2568,3.9229,-.7849;-2.3971,1.9282,.0341;3.0063,2.0524,.2468;.6672,5.2607,-1.6619;2.0947,5.1822,.2903;1.6457,6.1912,-2.3742;3.1183,6.1092,-.3508;2.4458,7.0227,-1.3739;1.0875,6.8381,-3.0573;2.328,5.5842,-2.9788;3.6079,6.6974,.4308;3.8849,5.5004,-.8393;3.1891,7.6349,-1.8918;1.7692,7.7132,-.8539;1.3783,4.4016,-.7239;2.5788,4.5094,.9958;1.3666,5.7814,.867;-.1008,5.8671,-1.1473;.1579,4.632,-2.395;4.0265,3.0309,-.6042;3.761,.8222,1.0464;5.1365,2.34,-.9404;3.4076,3.4609,-1.7243;4.3702,4.0924,.1559;5.0949,1.0301,1.0357;3.4832,-.349,.4353;3.3225,.7791,2.3225; /ccc/products/gaussian-16-C.02/system/default/g16/g16 Output=cf3_benzopiperidine.log nprocshared=128 mem=30GB chk=cf3_benzopiperidine.chk # opt freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regula 1/6=300,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=2201,71=1,72=13,74=-58/1,2,3 4//1 5/5=2,7=300,38=5,53=13/2 6/28=1,40=1,96=20/1,7 7/30=1/1,2,3,16 1/6=300,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,70=2205,71=1,72=13,74=-58,82=7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=300,38=5,53=13/2 7/30=1/1,2,3,16 1/6=300,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/19=2,28=1,40=1,96=20/1,7 99/9=1/99 cf3_benzopiperidine 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 1 1 1 2 2 3 3 4 4 5 5 6 11 11 12 12 12 12 13 13 13 13 14 14 14 15 15 15 16 16 28 28 28 29 29 29 2 6 7 3 8 4 11 5 23 6 9 10 28 29 14 23 26 27 15 23 24 25 16 17 18 16 19 20 21 22 30 31 32 33 34 35 1.3856 1.3894 1.0833 1.4033 1.0845 1.4187 1.5426 1.4016 1.4013 1.3877 1.0821 1.0849 1.65 1.65 1.5266 1.4573 1.1056 1.0917 1.5224 1.4667 1.0885 1.1053 1.5272 1.0939 1.0952 1.5276 1.0939 1.0941 1.0933 1.0977 1.35 1.35 1.35 1.35 1.35 1.35 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 3 3 28 14 14 14 23 23 26 15 15 15 23 23 24 12 12 12 16 16 17 13 13 13 16 16 19 14 14 14 15 15 21 4 4 12 11 11 11 30 30 31 11 11 11 33 33 34 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 23 23 23 28 28 28 28 28 28 29 29 29 29 29 29 6 7 7 3 8 8 4 11 11 5 23 23 6 9 9 5 10 10 28 29 29 23 26 27 26 27 27 23 24 25 24 25 25 16 17 18 17 18 18 16 19 20 19 20 20 15 21 22 21 22 22 12 13 13 30 31 32 31 32 32 33 34 35 34 35 35 118.6372 120.5956 120.7633 122.1057 119.2134 118.6553 118.7363 115.9544 124.9175 118.5412 120.3477 121.1099 121.1195 119.9649 118.8938 120.7802 120.0513 119.1568 125.6068 120.1812 114.1567 110.2958 109.1491 109.6754 111.2679 108.6833 107.7214 111.1816 110.5057 109.4202 109.6579 109.122 106.8454 111.229 108.9516 108.6109 110.7504 109.6874 107.5122 110.4969 109.1161 108.6778 110.7362 110.0113 107.7326 110.1024 110.5364 109.2652 110.6543 109.282 106.9312 117.8062 116.241 111.693 109.4712 109.4712 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 109.4712 109.4712 109.4712 109.4713 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 6 6 7 7 2 2 7 7 1 1 8 8 2 2 11 11 2 2 4 4 3 3 23 23 3 3 5 5 4 4 9 9 3 3 3 29 29 29 3 3 3 28 28 28 23 23 23 26 26 26 27 27 27 14 14 26 26 27 27 23 23 23 24 24 24 25 25 25 15 15 24 24 25 25 12 12 12 17 17 17 18 18 18 13 13 13 19 19 19 20 20 20 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 11 11 11 11 5 5 5 5 23 23 23 23 6 6 6 6 28 28 28 28 28 28 29 29 29 29 29 29 14 14 14 14 14 14 14 14 14 23 23 23 23 23 23 15 15 15 15 15 15 15 15 15 23 23 23 23 23 23 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 3 8 3 8 5 10 5 10 4 11 4 11 5 23 5 23 28 29 28 29 6 9 6 9 12 13 12 13 1 10 1 10 30 31 32 30 31 32 33 34 35 33 34 35 16 17 18 16 17 18 16 17 18 4 13 4 13 4 13 16 19 20 16 19 20 16 19 20 4 12 4 12 4 12 15 21 22 15 21 22 15 21 22 14 21 22 14 21 22 14 21 22 0.0133 -178.1201 179.2995 1.1661 -1.5502 179.7004 179.1648 0.4154 2.3966 -170.7737 -179.46 7.3697 -3.243 177.1578 169.2643 -10.3349 164.4779 -12.657 -8.2163 174.6489 1.804 -179.9122 -178.6 -0.3162 160.2333 -63.2252 -19.3554 117.1861 0.6267 179.3871 -177.6751 1.0853 -151.3207 -31.3207 88.6793 25.965 145.965 -94.035 -170.9761 69.0239 -50.9761 11.5767 -108.4233 131.5767 -56.5536 -178.9154 64.2547 65.9812 -56.3805 -173.2105 -176.2206 61.4177 -55.4123 -162.1639 59.4391 76.5539 -61.8431 -41.8985 179.7046 56.1631 178.1429 -64.6352 178.1759 -59.8442 57.3777 -64.4426 57.5373 174.7592 161.0765 -59.8264 38.5725 177.6697 -78.1423 60.9549 53.6159 176.1775 -66.4118 174.9318 -62.5066 54.9041 -66.5576 56.004 173.4147 -53.0861 -175.5783 66.9314 -174.1076 63.4002 -54.09 66.9141 -55.578 -173.0683 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 Berny optimization. local minimum Step number 45 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00077 0.00410 0.00634 0.00875 0.00966 0.01352 0.01590 0.01928 0.02106 0.02171 0.02195 0.02238 0.02251 0.02268 0.02278 0.02765 0.03353 0.04137 0.04573 0.04799 0.04813 0.04987 0.05272 0.05579 0.05898 0.06216 0.06673 0.07652 0.07896 0.08122 0.08155 0.08403 0.09159 0.09545 0.09624 0.09989 0.10677 0.11514 0.11803 0.12390 0.12766 0.13094 0.15093 0.15872 0.16009 0.16011 0.16339 0.16628 0.18072 0.19791 0.20719 0.21667 0.22037 0.22077 0.22325 0.22821 0.23111 0.23971 0.24760 0.26936 0.27105 0.27403 0.28795 0.28931 0.29078 0.30195 0.32993 0.33136 0.33888 0.33972 0.34337 0.34365 0.34427 0.34466 0.34492 0.35201 0.35415 0.35577 0.35671 0.35769 0.36050 0.36707 0.36728 0.39723 0.41644 0.43213 0.44022 0.46125 0.46943 0.47383 0.48061 0.48595 0.50379 0.52942 0.54960 0.55654 0.58787 0.61714 1.99710 -3.89324146e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 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 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 2.63558 2.64252 2.04928 2.62172 2.04825 2.59995 3.01320 2.61002 2.78240 2.63521 2.04798 2.04839 3.08844 3.08633 2.87374 2.83480 2.07045 2.05290 2.87268 2.83648 2.05264 2.07043 2.88419 2.06525 2.06376 2.88442 2.06525 2.06414 2.06391 2.07279 2.55489 2.57228 2.56639 2.56676 2.55515 2.57187 2.12436 2.08624 2.07259 2.05035 2.10422 2.12862 2.07811 2.60792 1.59704 2.19398 1.77816 2.31103 2.00136 2.15961 2.12221 2.11821 2.08192 2.08305 2.00106 2.01940 1.92621 1.95724 1.92215 1.95732 1.85447 1.88424 1.88403 1.95884 1.95780 1.92220 1.88293 1.85330 1.88424 1.94122 1.88175 1.91273 1.93872 1.92035 1.86718 1.93930 1.88177 1.91418 1.93905 1.92073 1.86700 1.91576 1.92627 1.91281 1.92674 1.91270 1.86900 1.95465 1.94172 1.89212 1.92672 1.98889 2.01483 1.83410 1.84712 1.83789 2.01170 1.92537 1.99316 1.84764 1.83812 1.83359 0.00183 -3.13896 -3.14098 0.00141 -0.00182 3.14002 3.14098 -0.00036 -0.00016 -3.11915 3.14062 0.02162 -0.00170 3.13590 3.12840 -0.01719 1.13806 -1.13484 -1.98378 2.02651 0.00171 -3.13960 -3.13460 0.00729 2.10075 -2.06180 -1.04523 1.07540 0.00007 3.14141 3.14138 -0.00047 -1.27655 0.78242 2.91320 1.04114 3.10011 -1.05230 -2.95530 1.23699 -0.82319 1.01960 -1.07131 -3.13148 -1.00337 -3.13288 1.12390 1.05784 -1.07167 -3.09808 -3.12689 1.02678 -0.99962 -3.11994 1.01433 1.06229 -1.08663 -0.95510 -3.10402 1.00403 3.13278 -1.12343 3.12736 -1.02708 0.99990 -1.05674 1.07200 3.09898 3.11056 -1.01593 0.94497 3.10167 -1.07146 1.08524 0.94112 3.06861 -1.16034 3.03721 -1.11848 0.93576 -1.18172 0.94578 3.00001 -0.94063 -3.06785 1.16089 -3.03569 1.12028 -0.93418 1.18301 -0.94421 -2.99866 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00001 -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 0.00002 0.00000 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-0.00005 0.00008 0.00004 0.00008 0.00003 0.00007 0.00003 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00002 -0.00002 -0.00000 -0.00001 0.00006 0.00000 0.00006 0.00000 0.00005 -0.00001 0.00003 0.00004 0.00004 0.00003 0.00004 0.00004 0.00003 0.00004 0.00004 0.00000 0.00000 -0.00001 -0.00002 -0.00002 -0.00003 -0.00002 -0.00002 -0.00003 2.63558 2.64252 2.04928 2.62172 2.04826 2.59995 3.01322 2.61003 2.78242 2.63521 2.04798 2.04839 3.08839 3.08633 2.87372 2.83482 2.07044 2.05288 2.87271 2.83647 2.05264 2.07043 2.88419 2.06525 2.06377 2.88442 2.06524 2.06413 2.06391 2.07279 2.55492 2.57227 2.56636 2.56672 2.55514 2.57190 2.12435 2.08625 2.07259 2.05034 2.10425 2.12860 2.07812 2.60791 1.59705 2.19398 1.77817 2.31103 2.00136 2.15962 2.12220 2.11822 2.08192 2.08304 2.00124 2.01923 1.92620 1.95723 1.92217 1.95731 1.85446 1.88425 1.88403 1.95884 1.95779 1.92217 1.88295 1.85332 1.88424 1.94121 1.88175 1.91274 1.93873 1.92035 1.86717 1.93930 1.88178 1.91416 1.93906 1.92073 1.86700 1.91576 1.92627 1.91280 1.92675 1.91270 1.86900 1.95456 1.94181 1.89211 1.92670 1.98892 2.01480 1.83409 1.84712 1.83791 2.01173 1.92538 1.99309 1.84766 1.83814 1.83359 0.00179 -3.13898 -3.14099 0.00142 -0.00180 3.14004 3.14097 -0.00037 -0.00012 -3.11970 3.14064 0.02106 -0.00171 3.13593 3.12869 -0.01687 1.13818 -1.13471 -1.98416 2.02613 0.00170 -3.13958 -3.13465 0.00726 2.10042 -2.06215 -1.04553 1.07508 0.00008 3.14142 3.14136 -0.00048 -1.27617 0.78279 2.91360 1.04143 3.10039 -1.05198 -2.95498 1.23726 -0.82288 1.01983 -1.07112 -3.13126 -1.00342 -3.13294 1.12385 1.05777 -1.07174 -3.09814 -3.12694 1.02673 -0.99967 -3.11986 1.01436 1.06237 -1.08660 -0.95503 -3.10399 1.00402 3.13278 -1.12343 3.12737 -1.02705 0.99992 -1.05677 1.07200 3.09897 3.11062 -1.01592 0.94503 3.10167 -1.07141 1.08523 0.94115 3.06865 -1.16030 3.03724 -1.11844 0.93580 -1.18169 0.94582 3.00005 -0.94062 -3.06784 1.16088 -3.03571 1.12026 -0.93421 1.18299 -0.94423 -2.99869 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000003 0.001795 0.000439 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.294190e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 1 2 2 3 3 4 4 5 5 6 11 11 12 12 12 12 13 13 13 13 14 14 14 15 15 15 16 16 28 28 28 29 29 29 2 6 7 3 8 4 11 5 23 6 9 10 28 29 14 23 26 27 15 23 24 25 16 17 18 16 19 20 21 22 30 31 32 33 34 35 1.3947 1.3984 1.0844 1.3874 1.0839 1.3758 1.5945 1.3812 1.4724 1.3945 1.0837 1.084 1.6343 1.6332 1.5207 1.5001 1.0956 1.0863 1.5202 1.501 1.0862 1.0956 1.5262 1.0929 1.0921 1.5264 1.0929 1.0923 1.0922 1.0969 1.352 1.3612 1.3581 1.3583 1.3521 1.361 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 3 3 28 14 14 14 23 23 26 15 15 15 23 23 24 12 12 12 16 16 17 13 13 13 16 16 19 14 14 14 15 15 21 4 4 12 11 11 11 30 30 31 11 11 11 33 33 34 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 23 23 23 28 28 28 28 28 28 29 29 29 29 29 29 6 7 7 3 8 8 4 11 11 5 23 23 6 9 9 5 10 10 28 29 29 23 26 27 26 27 27 23 24 25 24 25 25 16 17 18 17 18 18 16 19 20 19 20 20 15 21 22 21 22 22 12 13 13 30 31 32 31 32 32 33 34 35 34 35 35 121.7167 119.5327 118.7505 117.4761 120.5631 121.9607 119.0669 149.4227 91.5039 125.706 101.881 132.4124 114.6695 123.7365 121.5939 121.3646 119.2855 119.3499 114.6525 115.7031 110.3637 112.1416 110.1312 112.146 106.2535 107.9592 107.9467 112.233 112.1737 110.1338 107.8841 106.1861 107.959 111.2238 107.8161 109.5915 111.0807 110.028 106.9814 111.1138 107.8177 109.6742 111.0996 110.0497 106.9713 109.7652 110.3673 109.5957 110.3942 109.5898 107.0858 111.9929 111.2523 108.4107 110.3931 113.9549 115.4412 105.0861 105.8321 105.3032 115.2617 110.3153 114.1996 105.8622 105.3168 105.0571 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 6 6 7 7 2 2 7 7 1 1 8 8 2 2 11 11 2 2 4 4 3 3 23 23 3 3 5 5 4 4 9 9 3 3 3 29 29 29 3 3 3 28 28 28 23 23 23 26 26 26 27 27 27 14 14 26 26 27 27 23 23 23 24 24 24 25 25 25 15 15 24 24 25 25 12 12 12 17 17 17 18 18 18 13 13 13 19 19 19 20 20 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 11 11 11 11 5 5 5 5 23 23 23 23 6 6 6 6 28 28 28 28 28 28 29 29 29 29 29 29 14 14 14 14 14 14 14 14 14 23 23 23 23 23 23 15 15 15 15 15 15 15 15 15 23 23 23 23 23 23 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 3 8 3 8 5 10 5 10 4 11 4 11 5 23 5 23 28 29 28 29 6 9 6 9 12 13 12 13 1 10 1 10 30 31 32 30 31 32 33 34 35 33 34 35 16 17 18 16 17 18 16 17 18 4 13 4 13 4 13 16 19 20 16 19 20 16 19 20 4 12 4 12 4 12 15 21 22 15 21 22 15 21 22 14 21 22 14 21 22 14 21 0.1049 -179.849 -179.9651 0.081 -0.1044 179.9102 179.9651 -0.0204 -0.0089 -178.7142 179.9443 1.239 -0.0972 179.6741 179.244 -0.9847 65.206 -65.0217 -113.662 116.1103 0.0977 -179.8856 -179.5991 0.4175 120.3642 -118.1326 -59.8874 61.6159 0.0041 179.9895 179.9878 -0.0268 -73.1411 44.8292 166.9138 59.6529 177.6232 -60.2922 -169.326 70.8742 -47.1652 58.4185 -61.3813 -179.4207 -57.4889 -179.5009 64.3947 60.6096 -61.4023 -177.5068 -179.1578 58.8302 -57.2742 -178.7596 58.1167 60.8645 -62.2592 -54.7234 -177.8471 57.5268 179.4949 -64.3677 179.1847 -58.8471 57.2903 -60.547 61.4212 177.5585 178.2218 -58.2084 54.1429 177.7127 -61.3899 62.1799 53.922 175.8186 -66.4824 174.0193 -64.0841 53.6149 -67.7076 54.189 171.888 -53.894 -175.7746 66.5139 -173.9323 64.1871 -53.5244 67.7816 -54.099 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 (5D, 7F) 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 1 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 5 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 6 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 7 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 6 No pseudopotential on this center. 29 6 No pseudopotential on this center. 30 9 No pseudopotential on this center. 31 9 No pseudopotential on this center. 32 9 No pseudopotential on this center. 33 9 No pseudopotential on this center. 34 9 No pseudopotential on this center. 35 9 No pseudopotential on this center. 35 35 35 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0.27408 0.45980 -0.00189 -0.02750 0.00491 0.00650 0.01153 0.27440 0.46696 0.01765 -0.00818 0.01085 0.00568 0.00359 0.27436 0.46717 0.01773 -0.00552 0.01075 0.00614 0.00324 0.27398 0.46071 -0.00418 -0.02816 0.00457 0.00947 0.00893 1.10537 0.88447 0.16428 0.15878 0.21508 0.80779 0.43185 0.42222 0.52514 0.29748 0.14087 0.12250 0.20361 0.33220 0.01287 0.02821 -0.01450 0.04385 0.05347 0.03884 0.05103 0.06039 1.10536 0.88448 0.19122 0.15160 0.19535 0.80764 0.48048 0.40948 0.48974 0.29817 0.17843 0.10971 0.17900 0.33071 -0.02208 0.04159 0.00890 0.05331 0.04520 0.04179 0.04842 0.05890 1.07786 0.91678 0.40760 0.34041 0.42746 1.08561 0.80998 0.70516 0.84027 0.90248 0.59378 0.45037 0.62901 -0.14032 -0.00507 -0.01014 0.00670 0.00078 0.00022 0.00091 0.00157 0.00169 1.07786 0.91677 0.38586 0.42377 0.36654 1.08414 0.77552 0.83286 0.74415 0.90665 0.54448 0.63674 0.51776 -0.14671 0.00040 0.00093 -0.02211 0.00114 0.00219 0.00053 0.00065 0.00041 1.07786 0.91677 0.37027 0.38934 0.41620 1.08495 0.75099 0.78061 0.82194 0.90277 0.51977 0.55473 0.61400 -0.14361 -0.00809 -0.00307 -0.00683 0.00067 0.00094 0.00060 0.00088 0.00191 1.07786 0.91677 0.36326 0.38706 0.42546 1.08497 0.73952 0.77700 0.83694 0.90293 0.50633 0.55282 0.62934 -0.14643 -0.01829 -0.00614 0.00563 0.00074 0.00072 0.00042 0.00100 0.00211 1.07786 0.91678 0.40895 0.34142 0.42510 1.08564 0.81169 0.70706 0.83663 0.90226 0.59698 0.44914 0.62702 -0.13836 -0.01006 -0.00394 0.00558 0.00078 0.00021 0.00089 0.00164 0.00164 1.07786 0.91677 0.41555 0.41932 0.34134 1.08421 0.82075 0.82643 0.70543 0.90569 0.60966 0.62562 0.46393 -0.14583 -0.00258 -0.00240 -0.01807 0.00205 0.00149 0.00097 0.00018 0.00023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 C C C C C C H H H H B C C C C C H H H H H H N H H H H C C F F F F F F -0.467850 -0.250181 -0.222836 0.386993 -0.228355 -0.322847 0.234375 0.277916 0.236035 0.247584 0.259066 -0.295868 -0.292843 -0.424164 -0.425711 -0.476811 0.229494 0.195266 0.231748 0.194104 0.232322 0.147521 -0.023430 0.272569 0.229065 0.226133 0.274674 -0.085797 -0.087400 -0.043128 -0.050506 -0.043606 -0.040026 -0.044923 -0.048581 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 75 76 77 78 79 80 81 82 83 84 O O O O O V V V V V -0.416407 -0.415474 -0.394512 -0.349360 -0.340767 0.031162 0.034475 0.043194 0.044218 0.052095 1.817008 1.501782 1.808859 1.163233 1.292055 1.236569 0.152842 1.299182 0.143949 0.140663 1.178564130608D+03 -5.9774 5.1933 0.2753 7.9231 -145.0441 -74.8448 -127.3439 -3.9675 0.7607 -4.2571 -29.2998 40.8994 -11.5996 -3.9675 0.7607 -4.2571 -897.8038 -890.1545 122.7737 -210.6496 -427.9890 49.1121 -274.1861 -393.9254 13.6558 -4.9681 -6108.4468 -8387.5399 -1332.9829 -2935.8838 386.3333 -2237.4035 350.8656 390.3176 481.4158 -2558.8915 -1232.8655 -1829.3506 164.4043 78.2129 -913.1732 0 -1182.5178159 8.38E-9 5.497E-6 -21.7837083,30.4077262,-8.6240179,-2.9497423,0.5655337,-3.1650691 C01 [X(C13H14B1F6N1)] -2.3516948 2.0432008 0.1082969 -0.000001724 0.000000877 -0.000004331 -0.000004684 -0.000003019 0.000009407 -0.000009025 -0.000006577 -0.000011220 -0.000002290 -0.000002606 -0.000001503 0.000001449 0.000006364 0.000000345 -0.000000253 0.000000479 -0.000002715 -0.000003056 0.000002351 -0.000002358 -0.000000320 -0.000000088 -0.000004028 -0.000001099 0.000000785 -0.000004102 -0.000001819 0.000002455 -0.000004031 0.000008352 0.000004120 0.000003632 0.000000179 -0.000000410 -0.000003199 0.000000741 -0.000003558 0.000001572 -0.000000047 -0.000000043 0.000004218 0.000005651 0.000005443 0.000006074 0.000002224 -0.000001161 0.000000003 0.000004769 0.000000188 -0.000000060 0.000004610 -0.000002264 0.000001381 0.000001397 -0.000001579 0.000000374 -0.000001045 -0.000001034 0.000002211 0.000002057 -0.000000958 0.000001292 0.000001964 -0.000000333 0.000000374 -0.000002383 0.000003758 -0.000005979 -0.000001462 0.000000984 0.000000281 0.000000575 0.000001998 -0.000000184 0.000002085 0.000000184 -0.000000819 0.000002964 0.000005376 0.000000704 0.000003796 0.000019720 0.000003863 0.000014187 -0.000019013 -0.000014740 0.000005467 -0.000015621 0.000000342 -0.000001318 -0.000000110 0.000001089 -0.000006205 -0.000008781 0.000008464 -0.000004590 -0.000002387 0.000002129 -0.000010053 0.000009991 -0.000001366 -0.000011093 0.000004469 0.000012883 294.9472191999999 AuxInfo=1/0/N:16,1,6,14,15,2,5,12,13,3,4,28,29,11,30,31,32,33,34,35,23/E:(4,5)(8,9)(12,13)(15,16,17,18,19,20)/CRV:2.3,3.3,6.3,7.3,10.3,11.3,14.4,21.4/rA:35nC3C3C3C3C3C3HHHHB4CCCCCHHHHHHN4HHHHCCFFFFFF/rB:s1;s2;s3;s4;s1s5;s1;s2;s5;s6;s3;;;s12;s13;s14s15;s14;s14;s15;s15;s16;s16;s4s11s12s13;s13;s13;s12;s12;s11;s11;s28;s28;s28;s29;s29;s29;/rC:-.7392,.8139,.4363;.6413,.7434,.2502;1.3122,1.9275,-.019;.5962,3.1003,-.0893;-.7684,3.2234,.0848;-1.431,2.0264,.3547;-1.2968,-.0915,.649;1.1583,-.207,.3152;-1.3008,4.1651,.0205;-2.5045,2.0355,.5048;2.6742,2.6905,-.3433;1.4154,4.8041,-1.67;1.7598,5.1034,.7211;2.5212,5.7997,-1.984;2.8745,6.1058,.4688;2.6769,6.8241,-.8633;2.2736,6.287,-2.9304;3.4618,5.2662,-2.1364;2.8816,6.8145,1.3007;3.8391,5.5932,.4785;3.5214,7.4858,-1.0679;1.7797,7.453,-.8125;1.6535,4.0842,-.3756;1.8912,4.5717,1.6591;.7923,5.6163,.7562;.4585,5.326,-1.5591;1.3014,4.0586,-2.4519;3.3508,2.2974,-1.7782;3.7988,2.6666,.8408;3.896,1.0616,-1.7192;2.4654,2.245,-2.8108;4.3448,3.1212,-2.1997;4.8554,3.4994,.6536;4.3232,1.4265,.9653;3.3151,2.9715,2.0758; Gaussian 16 GINC-IRENE4474 PENASFRA cf3_benzopiperidine AS64L-G16RevC.02 RwB97XD GenECP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/GenECP 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 0 294.9472191999999 AuxInfo=1/0/N:16,1,6,14,15,2,5,12,13,3,4,28,29,11,30,31,32,33,34,35,23/E:(4,5)(8,9)(12,13)(15,16,17,18,19,20)/CRV:2.3,3.3,6.3,7.3,10.3,11.3,14.4,21.4/rA:35nC3C3C3C3C3C3HHHHB4CCCCCHHHHHHN4HHHHCCFFFFFF/rB:s1;s2;s3;s4;s1s5;s1;s2;s5;s6;s3;;;s12;s13;s14s15;s14;s14;s15;s15;s16;s16;s4s11s12s13;s13;s13;s12;s12;s11;s11;s28;s28;s28;s29;s29;s29;/rC:-.7392,.8139,.4363;.6413,.7434,.2501;1.3122,1.9275,-.019;.5962,3.1003,-.0893;-.7684,3.2234,.0848;-1.431,2.0264,.3547;-1.2968,-.0915,.649;1.1583,-.207,.3152;-1.3008,4.1651,.0205;-2.5045,2.0355,.5048;2.6742,2.6905,-.3433;1.4154,4.8041,-1.67;1.7598,5.1034,.7211;2.5212,5.7997,-1.984;2.8745,6.1058,.4688;2.6769,6.8241,-.8633;2.2736,6.287,-2.9304;3.4618,5.2662,-2.1364;2.8816,6.8145,1.3007;3.8391,5.5932,.4785;3.5214,7.4858,-1.0679;1.7797,7.453,-.8125;1.6535,4.0842,-.3756;1.8912,4.5717,1.6591;.7923,5.6163,.7562;.4585,5.326,-1.5591;1.3014,4.0586,-2.4519;3.3508,2.2974,-1.7782;3.7988,2.6666,.8408;3.896,1.0616,-1.7192;2.4654,2.245,-2.8108;4.3448,3.1212,-2.1997;4.8554,3.4994,.6536;4.3232,1.4265,.9653;3.3151,2.9715,2.0758; cf3_benzopiperidine 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 R34 R35 R36 1 1 1 2 2 3 3 4 4 5 5 6 11 11 12 12 12 12 13 13 13 13 14 14 14 15 15 15 16 16 28 28 28 29 29 29 2 6 7 3 8 4 11 5 23 6 9 10 28 29 14 23 26 27 15 23 24 25 16 17 18 16 19 20 21 22 30 31 32 33 34 35 1.3947 1.3984 1.0844 1.3874 1.0839 1.3758 1.5945 1.3812 1.4724 1.3945 1.0837 1.084 1.6343 1.6332 1.5207 1.5001 1.0956 1.0863 1.5202 1.501 1.0862 1.0956 1.5262 1.0929 1.0921 1.5264 1.0929 1.0923 1.0922 1.0969 1.352 1.3612 1.3581 1.3583 1.3521 1.361 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 3 3 28 14 14 14 23 23 26 15 15 15 23 23 24 12 12 12 16 16 17 13 13 13 16 16 19 14 14 14 15 15 21 4 4 12 11 11 11 30 30 31 11 11 11 33 33 34 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 23 23 23 28 28 28 28 28 28 29 29 29 29 29 29 6 7 7 3 8 8 4 11 11 5 23 23 6 9 9 5 10 10 28 29 29 23 26 27 26 27 27 23 24 25 24 25 25 16 17 18 17 18 18 16 19 20 19 20 20 15 21 22 21 22 22 12 13 13 30 31 32 31 32 32 33 34 35 34 35 35 121.7167 119.5327 118.7505 117.4761 120.5631 121.9607 119.0669 149.4227 91.5039 125.706 101.881 132.4124 114.6695 123.7365 121.5939 121.3646 119.2855 119.3499 114.6525 115.7031 110.3637 112.1416 110.1312 112.146 106.2535 107.9592 107.9467 112.233 112.1737 110.1338 107.8841 106.1861 107.959 111.2238 107.8161 109.5915 111.0807 110.028 106.9814 111.1138 107.8177 109.6742 111.0996 110.0497 106.9713 109.7652 110.3673 109.5957 110.3942 109.5898 107.0858 111.9929 111.2523 108.4107 110.3931 113.9549 115.4412 105.0861 105.8321 105.3032 115.2617 110.3153 114.1996 105.8622 105.3168 105.0571 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 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 6 6 7 7 2 2 7 7 1 1 8 8 2 2 11 11 2 2 4 4 3 3 23 23 3 3 5 5 4 4 9 9 3 3 3 29 29 29 3 3 3 28 28 28 23 23 23 26 26 26 27 27 27 14 14 26 26 27 27 23 23 23 24 24 24 25 25 25 15 15 24 24 25 25 12 12 12 17 17 17 18 18 18 13 13 13 19 19 19 20 20 20 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 11 11 11 11 5 5 5 5 23 23 23 23 6 6 6 6 28 28 28 28 28 28 29 29 29 29 29 29 14 14 14 14 14 14 14 14 14 23 23 23 23 23 23 15 15 15 15 15 15 15 15 15 23 23 23 23 23 23 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 3 8 3 8 5 10 5 10 4 11 4 11 5 23 5 23 28 29 28 29 6 9 6 9 12 13 12 13 1 10 1 10 30 31 32 30 31 32 33 34 35 33 34 35 16 17 18 16 17 18 16 17 18 4 13 4 13 4 13 16 19 20 16 19 20 16 19 20 4 12 4 12 4 12 15 21 22 15 21 22 15 21 22 14 21 22 14 21 22 14 21 22 0.1049 -179.849 -179.9651 0.081 -0.1044 179.9102 179.9651 -0.0204 -0.0089 -178.7142 179.9443 1.239 -0.0972 179.6741 179.244 -0.9847 65.206 -65.0217 -113.662 116.1103 0.0977 -179.8856 -179.5991 0.4175 120.3642 -118.1326 -59.8874 61.6159 0.0041 179.9895 179.9878 -0.0268 -73.1411 44.8292 166.9138 59.6529 177.6232 -60.2922 -169.326 70.8742 -47.1652 58.4185 -61.3813 -179.4207 -57.4889 -179.5009 64.3947 60.6096 -61.4023 -177.5068 -179.1578 58.8302 -57.2742 -178.7596 58.1167 60.8645 -62.2592 -54.7234 -177.8471 57.5268 179.4949 -64.3677 179.1847 -58.8471 57.2903 -60.547 61.4212 177.5585 178.2218 -58.2084 54.1429 177.7127 -61.3899 62.1799 53.922 175.8186 -66.4824 174.0193 -64.0841 53.6149 -67.7076 54.189 171.888 -53.894 -175.7746 66.5139 -173.9323 64.1871 -53.5244 67.7816 -54.099 -171.8105 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00063 0.00355 0.00453 0.00582 0.00607 0.01098 0.01413 0.01546 0.01681 0.01762 0.01977 0.02252 0.02357 0.02548 0.02920 0.03165 0.03261 0.03879 0.03902 0.03966 0.04227 0.04415 0.04945 0.05213 0.05306 0.05596 0.06498 0.06848 0.07124 0.07179 0.07414 0.07965 0.08103 0.08695 0.09097 0.09148 0.10333 0.10558 0.10725 0.11043 0.11396 0.11762 0.12143 0.12162 0.12339 0.12782 0.13325 0.15012 0.16916 0.18566 0.18730 0.18959 0.19435 0.19517 0.20264 0.21078 0.21503 0.22291 0.22715 0.23484 0.24615 0.25987 0.26068 0.26375 0.27561 0.28122 0.28907 0.29309 0.29420 0.30708 0.30962 0.31572 0.31893 0.32297 0.33003 0.33382 0.33606 0.33845 0.33989 0.34139 0.34498 0.34645 0.35117 0.35341 0.35997 0.36036 0.36162 0.36314 0.36378 0.39522 0.41848 0.46340 0.46791 0.48233 0.51118 0.52053 0.52732 0.53125 2.28971 Angle between quadratic step and forces= 82.03 degrees. 1 2 0.00065381 0.00000023 0.00000017 0.00000001 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 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 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 2.63558 2.64252 2.04928 2.62172 2.04825 2.59995 3.01320 2.61002 2.78240 2.63521 2.04798 2.04839 3.08844 3.08633 2.87374 2.83480 2.07045 2.05290 2.87268 2.83648 2.05264 2.07043 2.88419 2.06525 2.06376 2.88442 2.06525 2.06414 2.06391 2.07279 2.55489 2.57228 2.56639 2.56676 2.55515 2.57187 2.12436 2.08624 2.07259 2.05035 2.10422 2.12862 2.07811 2.60792 1.59704 2.19398 1.77816 2.31103 2.00136 2.15961 2.12221 2.11821 2.08192 2.08305 2.00106 2.01940 1.92621 1.95724 1.92215 1.95732 1.85447 1.88424 1.88403 1.95884 1.95780 1.92220 1.88293 1.85330 1.88424 1.94122 1.88175 1.91273 1.93872 1.92035 1.86718 1.93930 1.88177 1.91418 1.93905 1.92073 1.86700 1.91576 1.92627 1.91281 1.92674 1.91270 1.86900 1.95465 1.94172 1.89212 1.92672 1.98889 2.01483 1.83410 1.84712 1.83789 2.01170 1.92537 1.99316 1.84764 1.83812 1.83359 0.00183 -3.13896 -3.14098 0.00141 -0.00182 3.14002 3.14098 -0.00036 -0.00016 -3.11915 3.14062 0.02162 -0.00170 3.13590 3.12840 -0.01719 1.13806 -1.13484 -1.98378 2.02651 0.00171 -3.13960 -3.13460 0.00729 2.10075 -2.06180 -1.04523 1.07540 0.00007 3.14141 3.14138 -0.00047 -1.27655 0.78242 2.91320 1.04114 3.10011 -1.05230 -2.95530 1.23699 -0.82319 1.01960 -1.07131 -3.13148 -1.00337 -3.13288 1.12390 1.05784 -1.07167 -3.09808 -3.12689 1.02678 -0.99962 -3.11994 1.01433 1.06229 -1.08663 -0.95510 -3.10402 1.00403 3.13278 -1.12343 3.12736 -1.02708 0.99990 -1.05674 1.07200 3.09898 3.11056 -1.01593 0.94497 3.10167 -1.07146 1.08524 0.94112 3.06861 -1.16034 3.03721 -1.11848 0.93576 -1.18172 0.94578 3.00001 -0.94063 -3.06785 1.16089 -3.03569 1.12028 -0.93418 1.18301 -0.94421 -2.99866 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00001 -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 0.00002 0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 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-0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00006 -0.00000 -0.00004 -0.00002 -0.00006 0.00007 -0.00000 0.00001 -0.00000 -0.00001 0.00004 -0.00002 0.00002 -0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00025 -0.00027 -0.00002 -0.00001 0.00002 -0.00001 -0.00002 0.00001 0.00001 -0.00000 -0.00001 -0.00002 0.00002 0.00002 -0.00000 -0.00003 0.00002 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00012 0.00016 -0.00002 -0.00001 0.00004 -0.00004 -0.00002 0.00000 0.00002 0.00006 0.00000 -0.00007 0.00002 -0.00001 0.00001 -0.00007 -0.00004 -0.00001 0.00002 0.00002 0.00003 -0.00004 -0.00003 0.00008 -0.00091 0.00005 -0.00095 -0.00004 -0.00005 0.00046 0.00045 0.00030 0.00035 -0.00057 -0.00052 -0.00001 0.00001 0.00000 0.00003 -0.00047 -0.00046 -0.00048 -0.00048 0.00002 0.00001 0.00000 -0.00001 0.00069 0.00068 0.00072 0.00051 0.00050 0.00054 0.00044 0.00038 0.00041 0.00036 0.00030 0.00033 -0.00009 -0.00009 -0.00009 -0.00011 -0.00011 -0.00011 -0.00009 -0.00009 -0.00009 0.00018 0.00008 0.00018 0.00007 0.00017 0.00007 -0.00004 -0.00003 -0.00003 -0.00002 -0.00001 -0.00001 -0.00005 -0.00003 -0.00004 0.00007 0.00000 0.00007 0.00000 0.00005 -0.00002 0.00004 0.00006 0.00005 0.00005 0.00007 0.00006 0.00005 0.00006 0.00005 0.00002 0.00000 -0.00000 0.00001 -0.00001 -0.00002 -0.00000 -0.00002 -0.00002 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00002 0.00001 -0.00000 0.00000 -0.00006 -0.00000 -0.00002 0.00001 -0.00000 -0.00002 0.00004 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00006 -0.00000 -0.00004 -0.00002 -0.00006 0.00007 -0.00000 0.00001 -0.00000 -0.00001 0.00004 -0.00002 0.00002 -0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00025 -0.00027 -0.00002 -0.00001 0.00002 -0.00001 -0.00002 0.00001 0.00001 -0.00000 -0.00001 -0.00002 0.00002 0.00002 -0.00000 -0.00003 0.00002 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00012 0.00016 -0.00002 -0.00001 0.00004 -0.00004 -0.00002 0.00000 0.00002 0.00006 0.00000 -0.00007 0.00002 -0.00001 0.00001 -0.00007 -0.00004 -0.00001 0.00002 0.00002 0.00003 -0.00004 -0.00003 0.00008 -0.00091 0.00005 -0.00095 -0.00004 -0.00005 0.00046 0.00045 0.00030 0.00035 -0.00057 -0.00052 -0.00001 0.00001 0.00000 0.00003 -0.00047 -0.00046 -0.00048 -0.00048 0.00002 0.00001 0.00000 -0.00001 0.00069 0.00068 0.00072 0.00051 0.00050 0.00054 0.00044 0.00038 0.00041 0.00036 0.00030 0.00033 -0.00009 -0.00009 -0.00009 -0.00011 -0.00011 -0.00011 -0.00009 -0.00009 -0.00009 0.00018 0.00008 0.00018 0.00007 0.00017 0.00007 -0.00004 -0.00003 -0.00003 -0.00002 -0.00001 -0.00001 -0.00005 -0.00003 -0.00004 0.00007 0.00000 0.00007 0.00000 0.00005 -0.00002 0.00004 0.00006 0.00005 0.00005 0.00007 0.00006 0.00005 0.00006 0.00005 0.00002 0.00000 -0.00000 0.00001 -0.00001 -0.00002 -0.00000 -0.00002 -0.00002 2.63558 2.64252 2.04928 2.62173 2.04826 2.59995 3.01322 2.61002 2.78242 2.63522 2.04798 2.04839 3.08838 3.08633 2.87372 2.83482 2.07044 2.05288 2.87271 2.83648 2.05264 2.07043 2.88419 2.06525 2.06378 2.88442 2.06524 2.06413 2.06391 2.07279 2.55495 2.57227 2.56635 2.56673 2.55509 2.57194 2.12435 2.08625 2.07258 2.05033 2.10426 2.12859 2.07813 2.60790 1.59705 2.19397 1.77817 2.31103 2.00135 2.15963 2.12220 2.11823 2.08192 2.08304 2.00131 2.01913 1.92619 1.95723 1.92217 1.95731 1.85445 1.88425 1.88404 1.95883 1.95779 1.92217 1.88296 1.85332 1.88424 1.94119 1.88177 1.91274 1.93873 1.92036 1.86717 1.93931 1.88178 1.91416 1.93906 1.92073 1.86701 1.91576 1.92628 1.91279 1.92675 1.91271 1.86900 1.95452 1.94188 1.89210 1.92671 1.98893 2.01479 1.83408 1.84712 1.83791 2.01175 1.92537 1.99308 1.84766 1.83811 1.83360 0.00176 -3.13899 -3.14100 0.00143 -0.00181 3.14005 3.14094 -0.00038 -0.00007 -3.12006 3.14067 0.02068 -0.00174 3.13585 3.12886 -0.01674 1.13836 -1.13449 -1.98435 2.02599 0.00169 -3.13958 -3.13459 0.00731 2.10029 -2.06227 -1.04571 1.07492 0.00010 3.14142 3.14138 -0.00048 -1.27586 0.78310 2.91391 1.04165 3.10061 -1.05176 -2.95485 1.23737 -0.82278 1.01995 -1.07101 -3.13115 -1.00346 -3.13297 1.12381 1.05773 -1.07179 -3.09819 -3.12698 1.02669 -0.99972 -3.11976 1.01440 1.06246 -1.08655 -0.95493 -3.10395 1.00399 3.13275 -1.12346 3.12734 -1.02708 0.99989 -1.05679 1.07197 3.09894 3.11062 -1.01593 0.94504 3.10167 -1.07141 1.08523 0.94116 3.06867 -1.16029 3.03726 -1.11841 0.93582 -1.18168 0.94584 3.00007 -0.94061 -3.06784 1.16088 -3.03569 1.12027 -0.93419 1.18301 -0.94422 -2.99868 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000003 0.002692 0.000654 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -7.769121e-09 0.000000 1.394692 0.000000 2.378107 1.387355 0.000000 2.699482 2.381669 1.375833 0.000000 2.435140 2.857389 2.453285 1.381164 0.000000 1.398359 2.439503 2.770242 2.336668 1.394495 0.000000 1.084431 2.147600 3.365926 3.783709 3.403822 2.142472 0.000000 2.158085 1.083889 2.165997 3.379028 3.941141 3.419656 2.480395 0.000000 3.423274 3.941129 3.440354 2.178236 1.083743 2.168551 4.302757 5.024880 0.000000 2.147858 3.410267 3.853910 3.331823 2.145080 1.083963 2.450205 4.298921 2.493654 0.000000 3.972474 2.876863 1.594519 2.133203 3.509813 4.216745 4.949064 3.335706 4.255358 5.288390 0.000000 5.000033 4.558042 3.318308 2.464259 3.216645 4.462840 6.058136 5.396128 3.262530 5.268773 2.795025 0.000000 4.972520 4.525807 3.291583 2.454201 3.214231 4.447847 6.027882 5.359779 3.277011 5.257646 2.791356 2.434259 0.000000 6.430074 5.838824 4.507397 3.818638 4.662458 5.943647 7.497749 6.574496 4.614964 6.754271 3.518871 1.520719 2.895176 0.000000 6.408067 5.812934 4.487368 3.812438 4.661152 5.932224 7.472503 6.543679 4.626090 6.745479 3.516238 2.897918 1.520156 2.496964 0.000000 7.034281 6.508367 5.152850 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Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 3.78D-14 1.00D-09 XBig12= 7.98D+01 2.87D+00. AX will form 51 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 3.78D-14 1.00D-09 XBig12= 8.18D+00 3.59D-01. 105 vectors produced by pass 2 Test12= 3.78D-14 1.00D-09 XBig12= 2.80D-01 6.16D-02. 105 vectors produced by pass 3 Test12= 3.78D-14 1.00D-09 XBig12= 2.65D-03 6.01D-03. 105 vectors produced by pass 4 Test12= 3.78D-14 1.00D-09 XBig12= 2.53D-05 6.78D-04. 105 vectors produced by pass 5 Test12= 3.78D-14 1.00D-09 XBig12= 2.02D-07 4.48D-05. 105 vectors produced by pass 6 Test12= 3.78D-14 1.00D-09 XBig12= 1.26D-09 2.99D-06. 47 vectors produced by pass 7 Test12= 3.78D-14 1.00D-09 XBig12= 7.81D-12 1.93D-07. 3 vectors produced by pass 8 Test12= 3.78D-14 1.00D-09 XBig12= 4.28D-14 1.78D-08. 3 vectors produced by pass 9 Test12= 3.78D-14 1.00D-09 XBig12= 2.45D-16 1.20D-09. InvSVY: IOpt=1 It= 1 EMax= 5.98D-15 Solved reduced A of dimension 788 with 108 vectors. Isotropic polarizability for W= 0.000000 185.86 Bohr**3. 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0.29775 0.40287 0.01051 0.08193 0.09195 0.12843 0.09217 0.01565 -0.02313 0.00954 0.02668 0.04273 0.00963 0.02649 0.03345 1.10446 0.88475 0.22190 0.21785 0.18853 0.74353 0.52847 0.51905 0.46246 0.47750 0.31850 0.26970 0.20494 -0.01098 0.03097 0.06482 -0.00371 0.01626 0.00813 0.02235 0.01117 0.01521 1.10446 0.88475 0.22519 0.20240 0.20056 0.74383 0.53450 0.49156 0.48363 0.47822 0.32571 0.21457 0.25474 -0.02375 0.03925 0.04023 0.01974 0.01464 0.00602 0.02302 0.01327 0.01631 1.10428 0.88496 0.21473 0.21119 0.21607 0.73043 0.51491 0.51239 0.51506 0.48476 0.28641 0.24645 0.31901 0.14762 0.00021 -0.02618 0.00488 0.01340 0.00631 0.01265 0.00819 0.01644 1.10428 0.88496 0.21415 0.21282 0.21502 0.73050 0.51325 0.51251 0.51665 0.48497 0.27906 0.28251 0.28926 0.14441 -0.02812 0.01165 0.00083 0.01347 0.00550 0.01523 0.00812 0.01469 1.10430 0.88503 0.21973 0.21204 0.20710 0.73137 0.51806 0.50867 0.50952 0.48655 0.36960 0.26974 0.20321 0.24656 0.05836 -0.05788 -0.05374 0.01589 0.00659 0.01439 0.00434 0.01740 0.27190 0.48009 0.02092 -0.02468 0.00503 0.00638 0.01087 0.27218 0.47104 0.02994 0.00851 0.01142 0.00724 0.00441 0.27189 0.47980 0.02023 -0.02595 0.00474 0.00829 0.00925 0.27219 0.47148 0.03000 0.00917 0.01173 0.00706 0.00426 0.27308 0.48180 0.01981 -0.02917 0.00969 0.00770 0.00476 0.27305 0.48409 0.04924 0.02487 0.01000 0.00688 0.00436 1.09554 0.89577 0.26896 0.25512 0.24680 0.85386 0.61596 0.58913 0.57723 0.78482 0.47441 0.41229 0.41558 -0.31132 -0.04246 -0.05778 -0.08566 0.00755 0.00523 0.00984 0.00508 0.00748 0.27408 0.45980 -0.00189 -0.02750 0.00491 0.00650 0.01153 0.27440 0.46696 0.01765 -0.00818 0.01085 0.00568 0.00359 0.27436 0.46717 0.01773 -0.00552 0.01075 0.00614 0.00324 0.27398 0.46071 -0.00418 -0.02816 0.00457 0.00947 0.00893 1.10537 0.88447 0.16428 0.15878 0.21508 0.80779 0.43185 0.42222 0.52514 0.29748 0.14087 0.12250 0.20361 0.33220 0.01287 0.02821 -0.01450 0.04385 0.05347 0.03884 0.05103 0.06039 1.10536 0.88448 0.19122 0.15160 0.19535 0.80764 0.48048 0.40948 0.48974 0.29817 0.17843 0.10971 0.17900 0.33071 -0.02208 0.04159 0.00890 0.05331 0.04520 0.04179 0.04842 0.05890 1.07786 0.91678 0.40760 0.34041 0.42746 1.08561 0.80998 0.70516 0.84027 0.90248 0.59378 0.45037 0.62901 -0.14032 -0.00507 -0.01014 0.00670 0.00078 0.00022 0.00091 0.00157 0.00169 1.07786 0.91677 0.38586 0.42377 0.36654 1.08414 0.77552 0.83286 0.74415 0.90665 0.54448 0.63674 0.51776 -0.14671 0.00040 0.00093 -0.02211 0.00114 0.00219 0.00053 0.00065 0.00041 1.07786 0.91677 0.37027 0.38934 0.41620 1.08495 0.75099 0.78061 0.82194 0.90277 0.51977 0.55473 0.61400 -0.14361 -0.00809 -0.00307 -0.00683 0.00067 0.00094 0.00060 0.00088 0.00191 1.07786 0.91677 0.36326 0.38706 0.42546 1.08497 0.73952 0.77700 0.83694 0.90293 0.50633 0.55282 0.62934 -0.14643 -0.01829 -0.00614 0.00563 0.00074 0.00072 0.00042 0.00100 0.00211 1.07786 0.91678 0.40895 0.34142 0.42510 1.08564 0.81169 0.70706 0.83663 0.90226 0.59698 0.44914 0.62702 -0.13836 -0.01006 -0.00394 0.00558 0.00078 0.00021 0.00089 0.00164 0.00164 1.07786 0.91677 0.41555 0.41932 0.34134 1.08421 0.82075 0.82643 0.70543 0.90569 0.60966 0.62562 0.46393 -0.14583 -0.00258 -0.00240 -0.01807 0.00205 0.00149 0.00097 0.00018 0.00023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 C C C C C C H H H H B C C C C C H H H H H H N H H H H C C F F F F F F -0.467850 -0.250181 -0.222836 0.386993 -0.228355 -0.322847 0.234375 0.277916 0.236035 0.247584 0.259065 -0.295868 -0.292843 -0.424164 -0.425711 -0.476811 0.229494 0.195266 0.231748 0.194104 0.232322 0.147521 -0.023430 0.272569 0.229065 0.226133 0.274674 -0.085797 -0.087400 -0.043128 -0.050506 -0.043606 -0.040026 -0.044923 -0.048581 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 11 12 13 14 15 16 23 28 29 30 31 32 33 34 35 C C C C C C B C C C C C N C C F F F F F F -0.233475 0.027734 -0.222836 0.386993 0.007680 -0.075264 0.259065 0.204938 0.208790 0.000595 0.000142 -0.096968 -0.023430 -0.085797 -0.087400 -0.043128 -0.050506 -0.043606 -0.040026 -0.044923 -0.048581 0.00000 201.567 13.450 208.420 -10.102 -10.894 147.607 196.471 -0.050 197.527 -7.004 -7.240 149.786 -7.9145 0.0004 0.0005 0.0009 2.1338 6.8532 13.7385 52.4665 61.8961 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 91 92 93 94 95 96 97 98 99 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 11.7347 52.4209 61.8885 84.0665 104.3348 109.1898 130.9321 160.5805 172.1315 218.8351 225.1212 250.9753 259.2381 265.9379 287.5667 315.3284 323.7857 335.0171 364.6873 410.8581 453.1203 465.2588 509.7867 518.8893 523.5171 535.4969 542.9842 552.9026 575.8707 645.6954 663.3547 686.6709 706.1359 762.8519 769.0589 783.3319 789.6191 817.9133 863.1225 889.7147 899.3042 903.1132 925.6631 937.8796 955.0941 979.7626 987.3023 1026.1798 1037.6618 1049.6615 1052.4513 1064.3913 1069.5395 1091.0788 1101.9921 1109.7294 1121.5132 1124.1350 1169.8236 1187.0444 1189.2882 1206.9541 1239.4756 1246.7567 1294.2970 1300.3276 1303.4959 1317.9320 1324.0074 1359.4488 1364.5278 1375.5607 1403.2071 1407.7663 1411.2675 1434.5559 1489.9447 1492.2577 1499.4405 1503.6631 1508.3160 1512.2681 1531.1045 1665.5265 1683.8801 3037.9202 3057.2463 3061.0396 3079.8585 3079.9757 3106.0123 3132.9274 3137.0323 3186.0986 3187.2979 3190.1131 3201.3553 3209.9930 3217.5346 6.5774 13.1039 11.2609 4.4396 5.1745 7.8915 4.7043 11.4496 3.2452 6.0519 6.1935 3.8098 10.1429 10.9531 7.2365 5.1324 2.9596 4.5405 2.7451 2.2739 3.4840 3.1367 3.5704 3.8785 17.2302 14.2354 12.6504 3.8478 2.2669 6.5141 5.5634 10.2358 12.5959 1.9345 9.8378 2.2500 2.8519 1.5242 3.2835 2.8426 1.4565 1.7233 4.9765 2.4122 4.3238 1.4119 1.4324 1.3233 2.2484 2.5828 11.1083 2.0250 5.2142 1.9581 10.0438 11.1417 2.6357 3.0555 1.6539 1.9153 1.5151 1.2687 3.6052 1.6672 4.1322 5.5239 1.7973 1.3952 1.2223 1.8383 1.3009 2.5531 1.4872 1.3853 1.3607 1.4424 1.0917 1.0860 2.4298 1.1086 1.0847 2.5260 1.0923 6.8853 7.7320 1.0675 1.0724 1.0722 1.0651 1.0630 1.0960 1.1009 1.1003 1.0931 1.0949 1.0868 1.0902 1.0954 1.0984 0.0005 0.0212 0.0254 0.0185 0.0332 0.0554 0.0475 0.1740 0.0567 0.1708 0.1849 0.1414 0.4016 0.4564 0.3526 0.3007 0.1828 0.3003 0.2151 0.2262 0.4215 0.4001 0.5467 0.6153 2.7823 2.4051 2.1975 0.6930 0.4429 1.6002 1.4424 2.8436 3.7005 0.6633 3.4282 0.8134 1.0477 0.6008 1.4412 1.3258 0.6940 0.8281 2.5124 1.2501 2.3238 0.7985 0.8226 0.8210 1.4264 1.6766 7.2494 1.3517 3.5142 1.3734 7.1863 8.0842 1.9532 2.2750 1.3335 1.5901 1.2626 1.0889 3.2633 1.5268 4.0785 5.5031 1.7992 1.4278 1.2624 2.0017 1.4271 2.8463 1.7253 1.6175 1.5968 1.7489 1.4278 1.4248 3.2187 1.4768 1.4539 3.4037 1.5087 11.2532 12.9171 5.8048 5.9059 5.9193 5.9527 5.9414 6.2299 6.3666 6.3797 6.5380 6.5537 6.5163 6.5830 6.6500 6.6995 0.0134 0.0136 0.1327 0.6488 0.7476 1.8116 2.0571 3.1093 0.0630 0.1441 2.1930 0.0531 1.2314 0.4351 1.7474 0.1746 0.1389 1.3441 0.4816 0.2799 11.5737 0.3410 2.2230 9.6578 3.2350 3.5532 1.2462 12.0496 8.1319 16.1016 6.8757 48.6790 70.5732 39.1582 56.5538 21.4256 1.5316 0.1882 0.7837 70.4136 5.8590 18.7604 90.1302 15.0760 89.0121 8.6447 1.6225 0.1976 6.3549 12.7247 120.5271 0.9494 18.7856 3.7911 437.2752 495.4404 10.0038 22.0880 49.5033 11.0423 10.8547 6.8957 17.2513 25.8274 114.1550 128.5888 19.5587 1.6883 0.0431 15.5635 0.7743 0.3381 0.0167 5.8934 0.2266 5.3708 7.5297 9.7813 33.3236 14.1554 2.9298 7.0944 19.1191 15.1000 5.3610 41.8359 1.1934 46.1591 7.5622 35.3700 41.5946 8.0931 22.6768 1.7473 0.5467 0.2992 6.8206 19.4923 11.3393 -0.01 -0.00 -0.05 0.01 0.01 0.07 0.01 0.01 0.05 -0.01 -0.01 -0.07 -0.03 -0.03 -0.20 -0.03 -0.02 -0.18 -0.01 -0.00 -0.04 0.02 0.02 0.16 -0.04 -0.04 -0.30 -0.04 -0.03 -0.28 0.01 0.00 0.04 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