Gaussian 16 GINC-IRENE5932 PENASFRA me_mequinolinamine_hydride AS64L-G16RevC.02 11-Feb-2024 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=300 182.95279999999997 -1 1 AuxInfo=1/0/N:16,20,27,9,7,10,5,1,4,24,2,3,15,25,14/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.4,15.2/rA:31nC3C3C3C3C3HC3HC3C3HHHN2B4CHHHCHHHC3NHCHHHH/rB:s1;s2;s3;s4;s1;s4;s5;s7;s9;s7;s9;s10;s3s10;s2;s15;s16;s16;s16;s15;s20;s20;s20;s1s5;s24;s25;s25;s27;s27;s27;s15;/rC:-4.0056,-.0689,-.0901;-2.6323,-.0456,-.1193;-2.06,1.255,-.0461;-2.8215,2.4466,.083;-4.2209,2.3478,.12;-4.4976,-1.033,-.1506;-2.1095,3.6649,.1669;-4.8187,3.2472,.2225;-.7337,3.6927,.116;-.0327,2.4973,-.0348;-2.6637,4.5918,.2721;-.1865,4.6231,.1804;1.0446,2.4396,-.1043;-.7049,1.3598,-.1067;-1.6746,-1.3704,-.1269;-1.2258,-1.6754,1.4242;-2.0979,-1.9268,2.0441;-.5395,-2.5305,1.4759;-.7225,-.8338,1.9227;-2.4012,-2.655,-.8144;-1.7193,-3.513,-.866;-3.2751,-2.9943,-.2379;-2.7489,-2.4606,-1.838;-4.8231,1.0997,.027;-6.1846,.9818,.069;-6.7147,1.8349,.0318;-6.9033,-.2502,-.1735;-6.6808,-.9995,.5917;-7.9713,-.0384,-.1317;-6.6753,-.6789,-1.1562;-.6449,-1.0931,-.7903; /ccc/products/gaussian-16-C.02/system/default/g16/g16 Output=me_mequinolinamine_hydride.log nprocshared=128 mem=30GB chk=me_mequinolinamine_hydride.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 me_mequinolinamine_hydride 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 1 1 1 2 2 3 3 4 4 5 5 7 7 9 9 10 10 15 15 15 16 16 16 20 20 20 24 25 25 27 27 27 2 6 24 3 15 4 14 5 7 8 24 9 11 10 12 13 14 16 20 31 17 18 19 21 22 23 25 26 27 28 29 30 1.3739 1.0841 1.4309 1.4228 1.6348 1.42 1.3605 1.4034 1.4135 1.0848 1.3889 1.377 1.0851 1.394 1.0813 1.0811 1.3233 1.6432 1.6281 1.256 1.0992 1.0977 1.1 1.0972 1.1006 1.0983 1.3672 1.005 1.4468 1.0938 1.0896 1.0961 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 8 4 4 9 7 7 10 9 9 13 3 2 2 2 16 16 20 15 15 15 17 17 18 15 15 15 21 21 22 1 1 5 24 24 26 25 25 25 28 28 29 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 10 10 10 14 15 15 15 15 15 15 16 16 16 16 16 16 20 20 20 20 20 20 24 24 24 25 25 25 27 27 27 27 27 27 6 24 24 3 15 15 4 14 14 5 7 7 8 24 24 9 11 11 10 12 12 13 14 14 10 16 20 31 20 31 31 17 18 19 18 19 19 21 22 23 22 23 23 5 25 25 26 27 27 28 29 30 29 30 30 117.8785 123.9838 118.1353 114.6117 124.8856 120.3609 123.7887 117.9535 118.2576 118.5521 117.2972 124.1507 119.5767 119.5962 120.827 121.2261 118.9983 119.7756 119.2849 121.386 119.3261 123.632 119.1779 117.1889 124.7406 107.8203 112.329 107.6861 111.9697 108.3998 108.4826 110.9839 111.0877 114.2574 106.9353 106.4021 106.7725 111.0681 112.1107 113.2769 106.0826 106.9392 106.9412 119.449 120.0656 120.4765 116.7989 124.2606 117.0379 111.4056 108.3545 112.3295 107.8052 108.476 108.3271 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 24 24 2 2 6 6 1 1 15 15 1 1 1 3 3 3 2 2 14 14 2 4 3 3 7 7 3 3 5 5 4 4 8 8 4 4 11 11 7 7 12 12 9 13 2 2 2 20 20 20 31 31 31 2 2 2 16 16 16 31 31 31 1 1 5 5 24 24 24 26 26 26 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 10 10 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 24 24 24 24 25 25 25 25 25 25 2 2 2 2 24 24 24 24 3 3 3 3 15 15 15 15 15 15 4 4 4 4 14 14 5 5 5 5 7 7 7 7 24 24 24 24 9 9 9 9 10 10 10 10 14 14 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 20 20 20 25 25 25 25 27 27 27 27 27 27 3 15 3 15 5 25 5 25 4 14 4 14 16 20 31 16 20 31 5 7 5 7 10 10 8 24 8 24 9 11 9 11 1 25 1 25 10 12 10 12 13 14 13 14 3 3 17 18 19 17 18 19 17 18 19 21 22 23 21 22 23 21 22 23 26 27 26 27 28 29 30 28 29 30 179.5405 -4.7948 -1.0319 174.6327 -0.068 -178.9865 179.3582 0.4397 1.6086 -178.2341 -174.2703 5.887 -95.4925 28.3459 147.7314 79.9391 -156.2225 -36.837 -1.0623 178.9226 178.78 -1.2351 -179.1323 1.016 179.7385 -0.1546 -0.2453 179.8616 0.4273 -179.6426 -179.5888 0.3413 0.6954 179.6094 -179.1962 -0.2823 0.6663 -179.969 -179.2633 0.1014 178.6458 -0.9521 -0.7321 179.67 0.1002 -179.5234 63.86 -177.3059 -56.4417 -60.1957 58.6385 179.5026 -179.8294 -60.9953 59.8689 176.4063 -65.1079 56.0342 -62.098 56.3877 177.5299 57.4871 175.9729 -62.8849 -172.3236 -8.5316 8.7691 172.5611 64.8088 -176.7602 -57.1285 -131.4345 -13.0035 106.6282 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 24 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00071 0.00266 0.00295 0.00512 0.00820 0.01410 0.01693 0.01856 0.01951 0.01985 0.02040 0.02095 0.02146 0.02157 0.02222 0.02264 0.02324 0.02394 0.02570 0.02838 0.04046 0.04847 0.04879 0.04992 0.05369 0.05483 0.05647 0.07187 0.07639 0.12647 0.13908 0.14150 0.14360 0.15906 0.15950 0.15997 0.16004 0.16008 0.16031 0.16054 0.16065 0.16138 0.16252 0.16292 0.17362 0.17590 0.20835 0.21224 0.21968 0.22210 0.22444 0.22741 0.23122 0.23637 0.24126 0.24686 0.25480 0.27149 0.27968 0.33705 0.33769 0.33885 0.33974 0.33997 0.34102 0.34239 0.34420 0.34872 0.35399 0.35457 0.35754 0.35825 0.35903 0.38148 0.39265 0.40665 0.41827 0.42932 0.44043 0.45119 0.46396 0.46986 0.47255 0.49480 0.51801 0.54322 0.58866 -1.17566179e-08 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 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 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 2.60983 2.04773 2.68585 2.72623 3.10205 2.70045 2.57534 2.66807 2.67545 2.05518 2.60250 2.58467 2.05401 2.66652 2.04966 2.05825 2.47567 3.11074 3.11244 2.34379 2.08306 2.08053 2.07209 2.07751 2.08489 2.08079 2.64129 1.90456 2.74040 2.06511 2.06251 2.07681 2.05513 2.17416 2.05387 2.02086 2.11148 2.15082 2.10181 2.07652 2.10483 2.10237 2.06045 2.12035 2.08444 2.08854 2.11019 2.09107 2.08043 2.11168 2.06136 2.12308 2.09874 2.08671 2.16331 2.03316 2.08534 1.92124 1.95426 1.87588 1.90533 1.91401 1.89251 1.94073 1.94310 1.96636 1.86103 1.87395 1.87356 1.92078 1.96728 1.99157 1.85287 1.85895 1.86401 2.07862 2.10624 2.09801 1.96591 2.10548 1.97703 1.93484 1.89379 1.97491 1.87647 1.88453 1.89655 3.14026 -0.00888 0.00549 3.13953 -0.00399 -3.11863 -3.13876 0.02978 -0.00224 -3.13575 -3.13609 0.01358 -1.98770 0.13514 2.21174 1.14577 -3.01458 -0.93798 -0.00237 -3.13866 3.13101 -0.00528 3.13917 0.00567 -3.14143 0.00404 -0.00533 3.14015 0.00132 3.14159 -3.13492 0.00536 -0.00105 3.11373 -3.13870 -0.02392 0.00208 3.14159 -3.13817 0.00134 3.13861 -0.00183 -0.00093 -3.14137 -0.00212 3.14060 1.05357 3.12611 -1.05115 -1.09814 0.97440 3.08032 3.11394 -1.09671 1.00922 3.08715 -1.13137 0.99877 -1.06408 1.00059 3.13073 1.02039 3.08506 -1.06799 -2.79653 -0.38584 0.37231 2.78299 1.24234 -2.98400 -0.87780 -2.63440 -0.57755 1.52864 0.00000 -0.00000 0.00000 0.00001 0.00001 0.00001 -0.00002 -0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00000 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0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00002 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00003 -0.00001 -0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00003 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00003 0.00004 0.00004 0.00005 0.00001 0.00001 0.00003 0.00002 -0.00007 -0.00007 -0.00008 -0.00008 0.00021 0.00024 0.00022 0.00022 0.00025 0.00024 0.00005 0.00006 0.00005 0.00006 -0.00005 -0.00006 -0.00000 0.00000 -0.00001 -0.00001 -0.00003 -0.00003 -0.00002 -0.00002 -0.00004 -0.00003 -0.00003 -0.00003 -0.00002 -0.00001 -0.00001 -0.00001 0.00003 0.00003 0.00002 0.00002 0.00001 0.00001 0.00017 0.00018 0.00015 0.00015 0.00016 0.00014 0.00015 0.00015 0.00013 -0.00006 -0.00004 -0.00006 -0.00005 -0.00003 -0.00005 -0.00005 -0.00003 -0.00004 -0.00013 -0.00009 -0.00014 -0.00010 0.00013 0.00013 0.00013 0.00016 0.00017 0.00016 -0.00000 -0.00000 0.00001 0.00003 0.00004 0.00003 -0.00004 0.00000 -0.00003 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00002 -0.00005 -0.00002 0.00004 -0.00001 -0.00002 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00000 0.00000 -0.00001 0.00002 0.00003 -0.00005 -0.00004 0.00000 0.00004 0.00002 0.00001 -0.00002 -0.00000 -0.00000 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0.00000 0.00001 0.00003 0.00003 0.00003 -0.00004 0.00001 -0.00003 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00002 -0.00004 -0.00002 0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00003 0.00000 0.00000 -0.00001 0.00002 0.00003 -0.00005 -0.00004 0.00001 0.00003 0.00002 0.00000 -0.00002 -0.00001 -0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00000 -0.00003 0.00004 0.00006 -0.00002 -0.00004 0.00003 -0.00000 -0.00001 -0.00001 0.00011 -0.00005 -0.00004 -0.00001 0.00006 -0.00013 0.00002 0.00004 0.00002 0.00006 0.00000 -0.00009 -0.00001 0.00002 0.00002 0.00001 -0.00002 0.00001 0.00006 0.00005 0.00004 0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00004 0.00009 0.00010 0.00016 -0.00002 -0.00006 0.00004 0.00001 -0.00011 -0.00012 -0.00017 -0.00018 0.00004 0.00017 0.00011 0.00010 0.00023 0.00017 0.00006 0.00005 0.00006 0.00006 -0.00002 -0.00003 0.00003 0.00003 0.00004 0.00003 -0.00005 -0.00003 -0.00005 -0.00004 -0.00004 -0.00001 -0.00005 -0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00003 0.00002 0.00003 0.00003 -0.00001 -0.00002 0.00022 0.00028 0.00026 0.00016 0.00022 0.00020 0.00017 0.00023 0.00021 -0.00004 -0.00001 -0.00004 0.00003 0.00006 0.00003 0.00001 0.00004 0.00000 -0.00016 0.00005 -0.00019 0.00002 0.00005 0.00006 0.00005 0.00027 0.00028 0.00027 2.60983 2.04773 2.68586 2.72626 3.10208 2.70048 2.57530 2.66807 2.67542 2.05518 2.60249 2.58468 2.05401 2.66650 2.04966 2.05824 2.47569 3.11070 3.11242 2.34381 2.08305 2.08051 2.07209 2.07751 2.08489 2.08077 2.64129 1.90457 2.74043 2.06511 2.06251 2.07680 2.05515 2.17419 2.05383 2.02082 2.11149 2.15085 2.10182 2.07653 2.10481 2.10237 2.06044 2.12036 2.08446 2.08854 2.11018 2.09109 2.08044 2.11166 2.06136 2.12305 2.09878 2.08677 2.16329 2.03312 2.08537 1.92124 1.95425 1.87587 1.90544 1.91395 1.89247 1.94072 1.94316 1.96624 1.86106 1.87399 1.87359 1.92084 1.96728 1.99148 1.85286 1.85897 1.86403 2.07862 2.10623 2.09802 1.96597 2.10553 1.97706 1.93485 1.89378 1.97489 1.87648 1.88453 1.89655 3.14030 -0.00879 0.00559 3.13969 -0.00401 -3.11869 -3.13872 0.02978 -0.00235 -3.13587 -3.13627 0.01340 -1.98766 0.13531 2.21185 1.14587 -3.01435 -0.93781 -0.00231 -3.13861 3.13107 -0.00522 3.13915 0.00564 -3.14140 0.00407 -0.00529 3.14018 0.00127 3.14156 -3.13497 0.00532 -0.00109 3.11372 -3.13875 -0.02394 0.00208 3.14159 -3.13818 0.00133 3.13864 -0.00180 -0.00090 -3.14134 -0.00213 3.14058 1.05379 3.12639 -1.05089 -1.09798 0.97462 3.08053 3.11411 -1.09647 1.00943 3.08711 -1.13137 0.99873 -1.06405 1.00065 3.13075 1.02040 3.08510 -1.06798 -2.79669 -0.38579 0.37211 2.78301 1.24239 -2.98394 -0.87776 -2.63413 -0.57727 1.52891 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000005 0.000703 0.000180 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.797042e-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 1 1 1 2 2 3 3 4 4 5 5 7 7 9 9 10 10 15 15 15 16 16 16 20 20 20 24 25 25 27 27 27 2 6 24 3 15 4 14 5 7 8 24 9 11 10 12 13 14 16 20 31 17 18 19 21 22 23 25 26 27 28 29 30 1.3811 1.0836 1.4213 1.4427 1.6415 1.429 1.3628 1.4119 1.4158 1.0876 1.3772 1.3677 1.0869 1.4111 1.0846 1.0892 1.3101 1.6461 1.647 1.2403 1.1023 1.101 1.0965 1.0994 1.1033 1.1011 1.3977 1.0079 1.4502 1.0928 1.0914 1.099 -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 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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 8 4 4 9 7 7 10 9 9 13 3 2 2 2 16 16 20 15 15 15 17 17 18 15 15 15 21 21 22 1 1 5 24 24 26 25 25 25 28 28 29 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 10 10 10 14 15 15 15 15 15 15 16 16 16 16 16 16 20 20 20 20 20 20 24 24 24 25 25 25 27 27 27 27 27 27 6 24 24 3 15 15 4 14 14 5 7 7 8 24 24 9 11 11 10 12 12 13 14 14 10 16 20 31 20 31 31 17 18 19 18 19 19 21 22 23 22 23 23 5 25 25 26 27 27 28 29 30 29 30 30 117.7505 124.5702 117.6782 115.7867 120.9788 123.233 120.4246 118.976 120.5978 120.457 118.0549 121.4874 119.4297 119.6647 120.9052 119.8095 119.1998 120.9906 118.1073 121.6436 120.249 119.5599 123.9487 116.4913 119.481 110.0792 111.9711 107.4802 109.1675 109.6646 108.4326 111.1954 111.3317 112.6644 106.6294 107.3693 107.3473 110.0524 112.7168 114.1088 106.1616 106.5102 106.7998 119.0959 120.6789 120.2071 112.6384 120.6351 113.2753 110.8581 108.5062 113.1542 107.5138 107.9754 108.6644 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 24 24 2 2 6 6 1 1 15 15 1 1 1 3 3 3 2 2 14 14 2 4 3 3 7 7 3 3 5 5 4 4 8 8 4 4 11 11 7 7 12 12 9 13 2 2 2 20 20 20 31 31 31 2 2 2 16 16 16 31 31 31 1 1 5 5 24 24 24 26 26 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 10 10 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 24 24 24 24 25 25 25 25 25 2 2 2 2 24 24 24 24 3 3 3 3 15 15 15 15 15 15 4 4 4 4 14 14 5 5 5 5 7 7 7 7 24 24 24 24 9 9 9 9 10 10 10 10 14 14 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 20 20 20 25 25 25 25 27 27 27 27 27 3 15 3 15 5 25 5 25 4 14 4 14 16 20 31 16 20 31 5 7 5 7 10 10 8 24 8 24 9 11 9 11 1 25 1 25 10 12 10 12 13 14 13 14 3 3 17 18 19 17 18 19 17 18 19 21 22 23 21 22 23 21 22 23 26 27 26 27 28 29 30 28 29 179.9236 -0.5089 0.3146 179.8821 -0.2284 -178.6846 -179.8376 1.7061 -0.1284 -179.6655 -179.685 0.7779 -113.8868 7.7429 126.7232 65.6476 -172.7227 -53.7425 -0.1357 -179.832 179.3938 -0.3024 179.8612 0.3249 -179.9908 0.2317 -0.3051 179.9173 0.0754 179.9998 -179.6176 0.3068 -0.06 178.4037 -179.8342 -1.3705 0.119 179.9997 -179.8041 0.0767 179.8292 -0.1047 -0.0532 -179.9872 -0.1212 179.943 60.3651 179.113 -60.2263 -62.919 55.8289 176.4895 178.4155 -62.8366 57.8241 176.8805 -64.8226 57.2254 -60.9674 57.3295 179.3775 58.464 176.7609 -61.1911 -160.2292 -22.1071 21.3317 159.4538 71.1808 -170.9706 -50.2945 -150.94 -33.0914 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 6 No pseudopotential on this center. 10 6 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 7 No pseudopotential on this center. 15 5 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 6 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 1 No pseudopotential on this center. 24 6 No pseudopotential on this center. 25 7 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 6 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 1 No pseudopotential on this center. 31 31 31 1.00e+00 60 F 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 0 182.95279999999997 AuxInfo=1/0/N:16,20,27,9,7,10,5,1,4,24,2,3,15,25,14/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.4,15.2/rA:31nC3C3C3C3C3HC3HC3C3HHHN2B4CHHHCHHHC3NHCHHHH/rB:s1;s2;s3;s4;s1;s4;s5;s7;s9;s7;s9;s10;s3s10;s2;s15;s16;s16;s16;s15;s20;s20;s20;s1s5;s24;s25;s25;s27;s27;s27;s15;/rC:-4.0056,-.0689,-.0901;-2.6323,-.0456,-.1193;-2.0601,1.255,-.0461;-2.8214,2.4466,.083;-4.2209,2.3478,.12;-4.4976,-1.033,-.1506;-2.1095,3.6649,.1669;-4.8187,3.2472,.2225;-.7337,3.6927,.116;-.0327,2.4973,-.0348;-2.6637,4.5918,.272;-.1865,4.6231,.1804;1.0446,2.4396,-.1043;-.705,1.3598,-.1067;-1.6746,-1.3704,-.1269;-1.2258,-1.6754,1.4241;-2.0979,-1.9268,2.0441;-.5395,-2.5305,1.4759;-.7225,-.8338,1.9227;-2.4012,-2.655,-.8144;-1.7193,-3.513,-.866;-3.2751,-2.9943,-.2379;-2.7489,-2.4606,-1.838;-4.8231,1.0997,.027;-6.1846,.9818,.069;-6.7147,1.8349,.0318;-6.9034,-.2502,-.1735;-6.6808,-.9995,.5917;-7.9713,-.0384,-.1317;-6.6753,-.6789,-1.1562;-.6449,-1.0931,-.7903; 0.000000 1.373855 0.000000 2.353679 1.422754 0.000000 2.785693 2.507551 1.420014 0.000000 2.435319 2.882557 2.427154 1.403426 0.000000 1.084076 2.110815 3.344775 3.869357 3.402848 0.000000 4.195542 3.758047 2.419838 1.413542 2.488977 5.279603 0.000000 3.428568 3.967291 3.413362 2.156215 1.084787 4.308369 2.741750 0.000000 4.989745 4.199373 2.779934 2.431554 3.737559 6.047353 1.377020 4.110572 0.000000 4.730005 3.637511 2.377787 2.791732 4.193762 5.693202 2.391071 4.851228 1.393971 0.000000 4.863587 4.654018 3.405928 2.159305 2.735674 5.931343 1.085073 2.540594 2.134851 3.376898 0.000000 6.055923 5.279076 3.860843 3.419030 4.632227 7.119512 2.148595 4.832434 1.081342 2.142196 2.479108 0.000000 5.638967 4.438035 3.323527 3.870607 5.271092 6.540492 3.394600 5.927658 2.186580 1.081059 4.304075 2.522731 0.000000 3.596653 2.385345 1.360496 2.386772 3.659140 4.484633 2.713127 4.537972 2.343672 1.323277 3.798166 3.316690 2.055980 0.000000 2.670009 1.634753 2.654775 3.991142 4.513269 2.843219 5.062618 5.597274 5.155552 4.202861 6.056913 6.183186 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389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|5 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|6 H 1S|2S|3S|4S|5PX|5PY|5PZ|7 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|8 H 1S|2S|3S|4S|5PX|5PY|5PZ|9 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|10 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|11 H 1S|2S|3S|4S|5PX|5PY|5PZ|12 H 1S|2S|3S|4S|5PX|5PY|5PZ|13 H 1S|2S|3S|4S|5PX|5PY|5PZ|14 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|15 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|16 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|17 H 1S|2S|3S|4S|5PX|5PY|5PZ|18 H 1S|2S|3S|4S|5PX|5PY|5PZ|19 H 1S|2S|3S|4S|5PX|5PY|5PZ|20 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|21 H 1S|2S|3S|4S|5PX|5PY|5PZ|22 H 1S|2S|3S|4S|5PX|5PY|5PZ|23 H 1S|2S|3S|4S|5PX|5PY|5PZ|24 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|25 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|26 H 1S|2S|3S|4S|5PX|5PY|5PZ|27 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|28 H 1S|2S|3S|4S|5PX|5PY|5PZ|29 H 1S|2S|3S|4S|5PX|5PY|5PZ|30 H 1S|2S|3S|4S|5PX|5PY|5PZ|31 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10436 0.88470 0.23987 0.22238 0.17986 0.74818 0.52844 0.51124 0.45236 0.45297 0.21940 0.20019 0.42071 -0.30908 0.00350 0.19481 0.02991 0.00382 0.00740 0.00439 0.01389 0.02625 1.10471 0.88455 0.23754 0.23798 0.13570 0.77447 0.54025 0.55354 0.35684 0.51174 0.16136 0.21193 0.30066 0.06458 -0.02571 -0.08746 -0.08212 0.00353 0.01156 0.00742 0.02011 0.01567 1.10450 0.88480 0.21654 0.23558 0.17375 0.75977 0.50127 0.54063 0.44985 0.43012 0.08028 0.23277 0.36144 0.89099 0.36815 0.49645 0.13109 0.00528 0.01342 0.00905 0.03105 0.03715 1.10441 0.88480 0.23602 0.23380 0.16635 0.75902 0.53745 0.53397 0.43603 0.37805 0.19248 0.16314 0.35615 -1.20380 -0.26374 0.18629 -0.09769 0.00433 0.01531 0.00850 0.02184 0.02390 1.10424 0.88480 0.22700 0.22679 0.19716 0.73976 0.51499 0.50668 0.48834 0.42788 0.21284 0.20692 0.43167 0.12657 0.14609 0.03349 0.06304 0.00408 0.00773 0.00607 0.01567 0.02019 0.27509 0.48150 0.09609 -0.04399 0.00608 0.01379 0.00657 1.10443 0.88465 0.24226 0.22870 0.16638 0.75743 0.53409 0.52046 0.42511 0.44652 0.17431 0.22026 0.36578 -0.40690 -0.02916 0.11563 0.04883 0.00373 0.01060 0.00535 0.01679 0.02326 0.27188 0.50025 0.08534 -0.02062 0.00725 0.01105 0.00748 1.10437 0.88468 0.24076 0.22920 0.17292 0.75103 0.53272 0.51890 0.44108 0.46283 0.17448 0.24155 0.38767 0.28483 0.04473 0.05468 0.01062 0.00380 0.00986 0.00474 0.01650 0.02171 1.10446 0.88469 0.23115 0.23235 0.17097 0.75773 0.52441 0.51028 0.43400 0.44190 0.23045 0.08847 0.35749 -0.20664 0.07129 0.00551 0.02649 0.00483 0.00450 0.01619 0.03680 0.02548 0.27268 0.49816 0.05066 -0.03634 0.00734 0.01132 0.00576 0.27237 0.49792 0.04077 -0.04155 0.00655 0.01187 0.00620 0.27476 0.50027 0.04782 -0.05584 0.01416 0.00304 0.00542 1.09564 0.89551 0.26556 0.29934 0.20152 0.89046 0.59945 0.65497 0.47730 0.78344 0.30421 0.33447 0.41986 -0.12422 -0.07791 -0.14044 -0.05928 0.00368 0.00534 0.00626 0.01367 0.00698 1.13188 0.85535 0.16369 0.15796 0.16609 0.58660 0.37292 0.36319 0.38252 0.14128 0.10557 0.08743 0.15830 0.22943 -0.00315 -0.00539 0.04845 0.02316 0.02705 0.01260 0.01699 0.03065 1.10437 0.88492 0.21050 0.20557 0.21901 0.73433 0.49543 0.48503 0.51737 0.51721 0.35987 0.34349 0.39800 0.05810 0.01034 0.02208 -0.01663 0.00881 0.00903 0.00246 0.00226 0.01269 0.27085 0.49289 0.12023 -0.01060 0.00812 0.00521 0.01000 0.27107 0.49441 0.12082 0.00114 0.00719 0.00994 0.00625 0.27136 0.47715 0.10404 0.01670 0.00800 0.00980 0.00620 1.10438 0.88488 0.21111 0.22155 0.20201 0.73386 0.49732 0.51958 0.47743 0.52425 0.37233 0.41875 0.32943 0.02759 0.01812 0.00440 -0.00533 0.00567 0.01410 0.00268 0.00540 0.00779 0.27119 0.48920 0.10497 -0.01802 0.00800 0.01021 0.00524 0.27078 0.49196 0.11848 -0.00819 0.00795 0.00629 0.00908 0.27127 0.48870 0.11847 0.00546 0.00762 0.00624 0.00948 1.10453 0.88474 0.20956 0.25055 0.16465 0.76499 0.49523 0.55632 0.42827 0.36008 0.02780 0.17137 0.32761 -0.09947 0.00425 0.01061 0.00169 0.00567 0.02324 0.01420 0.03178 0.02490 1.09526 0.89606 0.24085 0.23831 0.32275 0.83736 0.56413 0.56029 0.70465 0.68754 0.31446 0.31661 0.62536 -0.18138 -0.03532 -0.06052 0.01939 0.00270 0.00475 0.00476 0.00847 0.00812 0.27480 0.41703 0.01090 -0.01633 0.01054 0.01640 0.01561 1.10435 0.88500 0.21604 0.20142 0.21868 0.73411 0.51273 0.49204 0.52002 0.49567 0.31739 0.22372 0.32289 0.11369 0.04366 -0.00420 0.01171 0.01539 0.00475 0.02009 0.01544 0.01076 0.27356 0.48186 0.05922 -0.00403 0.00489 0.00918 0.00746 0.27327 0.49004 0.05406 -0.00461 0.01251 0.00389 0.00513 0.27251 0.48023 0.06347 -0.01138 0.00509 0.00425 0.01172 0.25992 0.53523 0.36706 -0.04902 0.00410 0.00195 0.00483 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 C C C C C H C H C C H H H N B C H H H C H H H C N H C H H H H -0.139553 0.061145 -1.953930 1.323381 -0.592008 0.164872 0.141469 0.137377 -0.593685 0.047191 0.190430 0.205860 0.210378 0.144199 -0.052580 -0.584232 0.103309 0.089184 0.106752 -0.577313 0.129217 0.103649 0.092764 0.237439 -0.174618 0.271051 -0.475354 0.167850 0.165710 0.174105 -0.124059 -1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 50 51 52 53 54 55 56 57 58 59 O O O O O V V V V V -0.266058 -0.258986 -0.248215 -0.237903 -0.210928 0.069576 0.070199 0.075887 0.085715 0.094181 1.145178 1.482263 1.199842 1.170757 1.319816 0.444354 1.019615 0.109853 0.127549 0.118075 5.986081820351D+02 6.4356 5.3611 -0.4463 8.3880 -98.9155 -107.3763 -105.6144 -9.8423 4.3798 -1.0166 5.0532 -3.4076 -1.6457 -9.8423 4.3798 -1.0166 736.0563 -128.8048 -25.1334 290.7169 -23.0330 -43.4190 291.1463 -66.7704 -1.9704 10.5097 -6197.5260 -2685.6807 -291.2896 206.0793 222.0387 249.7940 -39.1387 -38.3546 -47.4872 -1603.2623 -1316.2686 -551.5155 -72.3153 -32.6892 161.1854 0 -601.3142773 6.152E-9 1.135E-5 3.756956,-2.5334408,-1.2235152,-7.3175155,3.2562875,-0.7558296 C01 [X(C12H16B1N2)] -2.9634184 3.5645374 -0.0399496 0.000009730 0.000003626 0.000007044 0.000003979 -0.000009968 -0.000008302 0.000023787 0.000000489 -0.000000405 -0.000004987 0.000021733 0.000005121 0.000002537 -0.000000842 0.000013659 -0.000004400 0.000003822 0.000004513 -0.000009517 -0.000016948 0.000005365 -0.000002348 -0.000001189 0.000016973 0.000017275 -0.000010348 -0.000000773 0.000000719 0.000024498 -0.000005648 0.000001631 0.000001515 0.000012211 -0.000004956 0.000002675 -0.000000023 -0.000002008 -0.000004779 -0.000013896 -0.000026471 -0.000010448 -0.000007900 -0.000008616 -0.000010668 0.000005771 0.000010758 -0.000010647 -0.000025892 0.000008991 -0.000006230 -0.000016818 0.000002608 -0.000000907 -0.000021588 0.000004973 0.000003768 -0.000024740 -0.000002103 0.000004828 -0.000021091 -0.000005681 -0.000001132 -0.000015398 0.000003291 -0.000002115 -0.000005668 -0.000000883 0.000010364 -0.000006328 0.000007448 0.000002388 0.000012731 0.000001965 0.000009510 0.000020904 -0.000006270 0.000004151 0.000023131 -0.000011921 -0.000019532 0.000007258 0.000000374 0.000000493 0.000013743 -0.000002312 0.000002899 0.000025751 -0.000007633 0.000007058 0.000020128 0.000000039 0.000001935 -0.000019833 182.95279999999997 AuxInfo=1/0/N:16,20,27,9,7,10,5,1,4,24,2,3,15,25,14/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.4,15.2/rA:31nC3C3C3C3C3HC3HC3C3HHHN2B4CHHHCHHHC3NHCHHHH/rB:s1;s2;s3;s4;s1;s4;s5;s7;s9;s7;s9;s10;s3s10;s2;s15;s16;s16;s16;s15;s20;s20;s20;s1s5;s24;s25;s25;s27;s27;s27;s15;/rC:-3.9858,-.0612,-.0444;-2.6051,-.035,-.0632;-2.0007,1.2711,.0375;-2.8163,2.4395,.1454;-4.2241,2.3315,.1521;-4.4732,-1.0261,-.1194;-2.1706,3.6961,.2378;-4.8287,3.2317,.2349;-.8045,3.7614,.2202;-.0826,2.5544,.1064;-2.773,4.597,.3206;-.2792,4.7079,.2891;1.0061,2.5792,.0873;-.6419,1.373,.0183;-1.7353,-1.422,-.1825;-.8837,-1.676,1.2031;-1.5553,-1.769,2.0723;-.3041,-2.6107,1.1514;-.178,-.8653,1.42;-2.6952,-2.7282,-.4744;-2.0777,-3.6285,-.6036;-3.3842,-2.9455,.3594;-3.3122,-2.6391,-1.3821;-4.8129,1.0901,.0586;-6.2046,.9671,.0977;-6.6767,1.8236,-.146;-6.857,-.2164,-.4282;-6.6771,-1.0793,.2177;-7.9337,-.039,-.447;-6.5257,-.4775,-1.4431;-.9524,-1.29,-1.1354; Gaussian 16 GINC-IRENE5932 PENASFRA me_mequinolinamine_hydride AS64L-G16RevC.02 RwB97XD GenECP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/GenECPFreq 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 0 182.95279999999997 AuxInfo=1/0/N:16,20,27,9,7,10,5,1,4,24,2,3,15,25,14/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.4,15.2/rA:31nC3C3C3C3C3HC3HC3C3HHHN2B4CHHHCHHHC3NHCHHHH/rB:s1;s2;s3;s4;s1;s4;s5;s7;s9;s7;s9;s10;s3s10;s2;s15;s16;s16;s16;s15;s20;s20;s20;s1s5;s24;s25;s25;s27;s27;s27;s15;/rC:-3.9858,-.0612,-.0444;-2.6051,-.035,-.0632;-2.0007,1.2711,.0375;-2.8163,2.4395,.1454;-4.2241,2.3315,.1521;-4.4732,-1.0261,-.1194;-2.1706,3.6961,.2378;-4.8287,3.2317,.2349;-.8045,3.7614,.2202;-.0826,2.5544,.1064;-2.773,4.597,.3206;-.2792,4.7079,.2891;1.0061,2.5792,.0873;-.6419,1.373,.0183;-1.7353,-1.422,-.1825;-.8837,-1.676,1.2031;-1.5553,-1.769,2.0723;-.3041,-2.6107,1.1514;-.178,-.8653,1.42;-2.6952,-2.7282,-.4744;-2.0777,-3.6285,-.6036;-3.3842,-2.9455,.3594;-3.3122,-2.6391,-1.3821;-4.8129,1.0901,.0586;-6.2046,.9671,.0977;-6.6767,1.8236,-.146;-6.857,-.2164,-.4282;-6.6771,-1.0793,.2177;-7.9337,-.039,-.447;-6.5257,-.4775,-1.4431;-.9524,-1.29,-1.1354; me_mequinolinamine_hydride Redundant internal coordinates found in file. (old form). Charge = -1 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 1 1 1 2 2 3 3 4 4 5 5 7 7 9 9 10 10 15 15 15 16 16 16 20 20 20 24 25 25 27 27 27 2 6 24 3 15 4 14 5 7 8 24 9 11 10 12 13 14 16 20 31 17 18 19 21 22 23 25 26 27 28 29 30 1.3811 1.0836 1.4213 1.4427 1.6415 1.429 1.3628 1.4119 1.4158 1.0876 1.3772 1.3677 1.0869 1.4111 1.0846 1.0892 1.3101 1.6461 1.647 1.2403 1.1023 1.101 1.0965 1.0994 1.1033 1.1011 1.3977 1.0079 1.4502 1.0928 1.0914 1.099 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 8 4 4 9 7 7 10 9 9 13 3 2 2 2 16 16 20 15 15 15 17 17 18 15 15 15 21 21 22 1 1 5 24 24 26 25 25 25 28 28 29 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 10 10 10 14 15 15 15 15 15 15 16 16 16 16 16 16 20 20 20 20 20 20 24 24 24 25 25 25 27 27 27 27 27 27 6 24 24 3 15 15 4 14 14 5 7 7 8 24 24 9 11 11 10 12 12 13 14 14 10 16 20 31 20 31 31 17 18 19 18 19 19 21 22 23 22 23 23 5 25 25 26 27 27 28 29 30 29 30 30 117.7505 124.5702 117.6782 115.7867 120.9788 123.233 120.4246 118.976 120.5978 120.457 118.0549 121.4874 119.4297 119.6647 120.9052 119.8095 119.1998 120.9906 118.1073 121.6436 120.249 119.5599 123.9487 116.4913 119.481 110.0792 111.9711 107.4802 109.1675 109.6646 108.4326 111.1954 111.3317 112.6644 106.6294 107.3693 107.3473 110.0524 112.7168 114.1088 106.1616 106.5102 106.7998 119.0959 120.6789 120.2071 112.6384 120.6351 113.2753 110.8581 108.5062 113.1542 107.5138 107.9754 108.6644 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 6 24 24 2 2 6 6 1 1 15 15 1 1 1 3 3 3 2 2 14 14 2 4 3 3 7 7 3 3 5 5 4 4 8 8 4 4 11 11 7 7 12 12 9 13 2 2 2 20 20 20 31 31 31 2 2 2 16 16 16 31 31 31 1 1 5 5 24 24 24 26 26 26 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 10 10 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 24 24 24 24 25 25 25 25 25 25 2 2 2 2 24 24 24 24 3 3 3 3 15 15 15 15 15 15 4 4 4 4 14 14 5 5 5 5 7 7 7 7 24 24 24 24 9 9 9 9 10 10 10 10 14 14 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 20 20 20 25 25 25 25 27 27 27 27 27 27 3 15 3 15 5 25 5 25 4 14 4 14 16 20 31 16 20 31 5 7 5 7 10 10 8 24 8 24 9 11 9 11 1 25 1 25 10 12 10 12 13 14 13 14 3 3 17 18 19 17 18 19 17 18 19 21 22 23 21 22 23 21 22 23 26 27 26 27 28 29 30 28 29 30 179.9236 -0.5089 0.3146 179.8821 -0.2284 -178.6846 -179.8376 1.7061 -0.1284 -179.6655 -179.685 0.7779 -113.8868 7.7429 126.7232 65.6476 -172.7227 -53.7425 -0.1357 -179.832 179.3938 -0.3024 179.8612 0.3249 -179.9908 0.2317 -0.3051 179.9173 0.0754 179.9998 -179.6176 0.3068 -0.06 178.4037 -179.8342 -1.3705 0.119 179.9997 -179.8041 0.0767 179.8292 -0.1047 -0.0532 -179.9872 -0.1212 179.943 60.3651 179.113 -60.2263 -62.919 55.8289 176.4895 178.4155 -62.8366 57.8241 176.8805 -64.8226 57.2254 -60.9674 57.3295 179.3775 58.464 176.7609 -61.1911 -160.2292 -22.1071 21.3317 159.4538 71.1808 -170.9706 -50.2945 -150.94 -33.0914 87.5847 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00050 0.00263 0.00279 0.00678 0.00836 0.00894 0.01232 0.01525 0.01575 0.01662 0.01849 0.01978 0.02219 0.02335 0.02397 0.02501 0.02807 0.02959 0.03075 0.03342 0.03637 0.03679 0.03864 0.03988 0.04205 0.04255 0.04565 0.06192 0.06284 0.09505 0.09755 0.10087 0.10234 0.10726 0.10878 0.11535 0.11891 0.11938 0.12024 0.12356 0.13068 0.13267 0.13890 0.14851 0.16679 0.17368 0.17883 0.18017 0.18588 0.19317 0.19401 0.19828 0.20304 0.20894 0.21374 0.21682 0.22763 0.25060 0.25858 0.27558 0.30554 0.31494 0.31695 0.32044 0.32244 0.32415 0.32972 0.33521 0.33708 0.34407 0.34547 0.35132 0.35449 0.35965 0.36710 0.37341 0.38278 0.38819 0.40810 0.42567 0.43158 0.44492 0.47447 0.48448 0.51340 0.52913 0.57304 Angle between quadratic step and forces= 65.60 degrees. 1 2 0.00020389 0.00000002 0.00000002 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 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 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 2.60983 2.04773 2.68585 2.72623 3.10205 2.70045 2.57534 2.66807 2.67545 2.05518 2.60250 2.58467 2.05401 2.66652 2.04966 2.05825 2.47567 3.11074 3.11244 2.34379 2.08306 2.08053 2.07209 2.07751 2.08489 2.08079 2.64129 1.90456 2.74040 2.06511 2.06251 2.07681 2.05513 2.17416 2.05387 2.02086 2.11148 2.15082 2.10181 2.07652 2.10483 2.10237 2.06045 2.12035 2.08444 2.08854 2.11019 2.09107 2.08043 2.11168 2.06136 2.12308 2.09874 2.08671 2.16331 2.03316 2.08534 1.92124 1.95426 1.87588 1.90533 1.91401 1.89251 1.94073 1.94310 1.96636 1.86103 1.87395 1.87356 1.92078 1.96728 1.99157 1.85287 1.85895 1.86401 2.07862 2.10624 2.09801 1.96591 2.10548 1.97703 1.93484 1.89379 1.97491 1.87647 1.88453 1.89655 3.14026 -0.00888 0.00549 3.13953 -0.00399 -3.11863 -3.13876 0.02978 -0.00224 -3.13575 -3.13609 0.01358 -1.98770 0.13514 2.21174 1.14577 -3.01458 -0.93798 -0.00237 -3.13866 3.13101 -0.00528 3.13917 0.00567 -3.14143 0.00404 -0.00533 3.14015 0.00132 3.14159 -3.13492 0.00536 -0.00105 3.11373 -3.13870 -0.02392 0.00208 3.14159 -3.13817 0.00134 3.13861 -0.00183 -0.00093 -3.14137 -0.00212 3.14060 1.05357 3.12611 -1.05115 -1.09814 0.97440 3.08032 3.11394 -1.09671 1.00922 3.08715 -1.13137 0.99877 -1.06408 1.00059 3.13073 1.02039 3.08506 -1.06799 -2.79653 -0.38584 0.37231 2.78299 1.24234 -2.98400 -0.87780 -2.63440 -0.57755 1.52864 0.00000 -0.00000 0.00000 0.00001 0.00001 0.00001 -0.00002 -0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00001 0.00002 -0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00002 0.00004 0.00004 0.00005 -0.00008 0.00000 -0.00006 0.00000 -0.00001 0.00003 0.00001 -0.00006 -0.00000 -0.00001 0.00005 -0.00008 -0.00005 0.00005 -0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00005 -0.00001 -0.00000 -0.00002 0.00003 0.00004 -0.00007 -0.00005 -0.00000 0.00005 0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00003 -0.00001 -0.00001 0.00003 0.00001 -0.00004 -0.00001 -0.00007 0.00007 0.00007 -0.00002 -0.00005 0.00003 0.00000 -0.00004 -0.00002 0.00015 -0.00006 -0.00004 -0.00001 0.00008 -0.00016 0.00001 0.00003 0.00005 0.00009 0.00001 -0.00015 -0.00003 0.00004 0.00005 0.00001 -0.00001 0.00000 0.00004 0.00004 0.00000 -0.00000 -0.00003 -0.00002 0.00001 0.00002 0.00003 0.00008 0.00010 0.00014 0.00016 -0.00001 -0.00003 0.00005 0.00003 -0.00017 -0.00016 -0.00019 -0.00018 0.00001 0.00019 0.00010 0.00003 0.00021 0.00012 0.00009 0.00006 0.00008 0.00005 -0.00003 -0.00002 0.00004 0.00004 0.00007 0.00007 -0.00005 -0.00003 -0.00008 -0.00006 -0.00008 -0.00006 -0.00008 -0.00006 0.00001 0.00000 -0.00000 -0.00001 0.00002 0.00003 0.00002 0.00003 -0.00002 -0.00001 0.00022 0.00029 0.00030 0.00016 0.00023 0.00024 0.00016 0.00022 0.00023 -0.00001 0.00002 -0.00002 0.00008 0.00011 0.00007 0.00007 0.00010 0.00006 -0.00006 0.00005 -0.00008 0.00003 -0.00004 -0.00005 -0.00005 0.00008 0.00007 0.00007 -0.00001 -0.00000 0.00002 0.00004 0.00004 0.00005 -0.00008 0.00000 -0.00006 0.00000 -0.00001 0.00003 0.00001 -0.00006 -0.00000 -0.00001 0.00005 -0.00008 -0.00005 0.00005 -0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00005 -0.00001 -0.00000 -0.00002 0.00003 0.00004 -0.00007 -0.00005 -0.00000 0.00005 0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00003 -0.00001 -0.00001 0.00003 0.00001 -0.00004 -0.00001 -0.00007 0.00007 0.00007 -0.00002 -0.00005 0.00003 0.00000 -0.00004 -0.00002 0.00015 -0.00006 -0.00004 -0.00001 0.00008 -0.00016 0.00001 0.00003 0.00005 0.00009 0.00001 -0.00015 -0.00003 0.00004 0.00005 0.00001 -0.00001 0.00000 0.00004 0.00004 0.00000 -0.00000 -0.00003 -0.00002 0.00001 0.00002 0.00003 0.00008 0.00010 0.00014 0.00016 -0.00001 -0.00003 0.00005 0.00003 -0.00017 -0.00016 -0.00019 -0.00018 0.00001 0.00019 0.00010 0.00003 0.00021 0.00012 0.00009 0.00006 0.00008 0.00005 -0.00003 -0.00002 0.00004 0.00004 0.00007 0.00007 -0.00005 -0.00003 -0.00008 -0.00006 -0.00008 -0.00006 -0.00008 -0.00006 0.00001 0.00000 -0.00000 -0.00001 0.00002 0.00003 0.00002 0.00003 -0.00002 -0.00001 0.00022 0.00029 0.00030 0.00016 0.00023 0.00024 0.00016 0.00022 0.00023 -0.00001 0.00002 -0.00002 0.00008 0.00011 0.00007 0.00007 0.00010 0.00006 -0.00006 0.00005 -0.00008 0.00003 -0.00004 -0.00005 -0.00005 0.00008 0.00007 0.00007 2.60982 2.04773 2.68587 2.72627 3.10209 2.70050 2.57526 2.66807 2.67539 2.05518 2.60249 2.58470 2.05401 2.66646 2.04966 2.05824 2.47572 3.11066 3.11239 2.34384 2.08306 2.08051 2.07209 2.07751 2.08490 2.08077 2.64130 1.90457 2.74046 2.06510 2.06251 2.07679 2.05517 2.17420 2.05380 2.02081 2.11147 2.15087 2.10182 2.07652 2.10482 2.10238 2.06042 2.12037 2.08447 2.08853 2.11018 2.09110 2.08044 2.11164 2.06135 2.12302 2.09881 2.08678 2.16329 2.03311 2.08537 1.92125 1.95423 1.87586 1.90549 1.91394 1.89246 1.94072 1.94318 1.96620 1.86105 1.87398 1.87362 1.92086 1.96729 1.99143 1.85284 1.85899 1.86406 2.07862 2.10624 2.09801 1.96595 2.10552 1.97703 1.93483 1.89376 1.97489 1.87648 1.88455 1.89658 3.14034 -0.00879 0.00563 3.13969 -0.00400 -3.11867 -3.13871 0.02981 -0.00241 -3.13592 -3.13628 0.01340 -1.98769 0.13533 2.21184 1.14580 -3.01437 -0.93786 -0.00228 -3.13860 3.13109 -0.00523 3.13914 0.00565 -3.14139 0.00409 -0.00525 3.14022 0.00127 3.14156 -3.13499 0.00529 -0.00113 3.11367 -3.13878 -0.02398 0.00208 3.14159 -3.13818 0.00133 3.13863 -0.00180 -0.00091 -3.14134 -0.00214 3.14059 1.05379 3.12640 -1.05085 -1.09798 0.97462 3.08056 3.11410 -1.09648 1.00945 3.08714 -1.13135 0.99875 -1.06400 1.00070 3.13080 1.02046 3.08516 -1.06793 -2.79659 -0.38579 0.37223 2.78303 1.24230 -2.98405 -0.87786 -2.63431 -0.57748 1.52871 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000005 0.000723 0.000204 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.306274e-08 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 1 1 1 2 2 3 3 4 4 5 5 7 7 9 9 10 10 15 15 15 16 16 16 20 20 20 24 25 25 27 27 27 2 6 24 3 15 4 14 5 7 8 24 9 11 10 12 13 14 16 20 31 17 18 19 21 22 23 25 26 27 28 29 30 1.3811 1.0836 1.4213 1.4427 1.6415 1.429 1.3628 1.4119 1.4158 1.0876 1.3772 1.3677 1.0869 1.4111 1.0846 1.0892 1.3101 1.6461 1.647 1.2403 1.1023 1.101 1.0965 1.0994 1.1033 1.1011 1.3977 1.0079 1.4502 1.0928 1.0914 1.099 -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 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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 8 4 4 9 7 7 10 9 9 13 3 2 2 2 16 16 20 15 15 15 17 17 18 15 15 15 21 21 22 1 1 5 24 24 26 25 25 25 28 28 29 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 10 10 10 14 15 15 15 15 15 15 16 16 16 16 16 16 20 20 20 20 20 20 24 24 24 25 25 25 27 27 27 27 27 27 6 24 24 3 15 15 4 14 14 5 7 7 8 24 24 9 11 11 10 12 12 13 14 14 10 16 20 31 20 31 31 17 18 19 18 19 19 21 22 23 22 23 23 5 25 25 26 27 27 28 29 30 29 30 30 117.7505 124.5702 117.6782 115.7867 120.9788 123.233 120.4246 118.976 120.5978 120.457 118.0549 121.4874 119.4297 119.6647 120.9052 119.8095 119.1998 120.9906 118.1073 121.6436 120.249 119.5599 123.9487 116.4913 119.481 110.0792 111.9711 107.4802 109.1675 109.6646 108.4326 111.1954 111.3317 112.6644 106.6294 107.3693 107.3473 110.0524 112.7168 114.1088 106.1616 106.5102 106.7998 119.0959 120.6789 120.2071 112.6384 120.6351 113.2753 110.8581 108.5062 113.1542 107.5138 107.9754 108.6644 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 24 24 2 2 6 6 1 1 15 15 1 1 1 3 3 3 2 2 14 14 2 4 3 3 7 7 3 3 5 5 4 4 8 8 4 4 11 11 7 7 12 12 9 13 2 2 2 20 20 20 31 31 31 2 2 2 16 16 16 31 31 31 1 1 5 5 24 24 24 26 26 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 10 10 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 24 24 24 24 25 25 25 25 25 2 2 2 2 24 24 24 24 3 3 3 3 15 15 15 15 15 15 4 4 4 4 14 14 5 5 5 5 7 7 7 7 24 24 24 24 9 9 9 9 10 10 10 10 14 14 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 20 20 20 25 25 25 25 27 27 27 27 27 3 15 3 15 5 25 5 25 4 14 4 14 16 20 31 16 20 31 5 7 5 7 10 10 8 24 8 24 9 11 9 11 1 25 1 25 10 12 10 12 13 14 13 14 3 3 17 18 19 17 18 19 17 18 19 21 22 23 21 22 23 21 22 23 26 27 26 27 28 29 30 28 29 179.9236 -0.5089 0.3146 179.8821 -0.2284 -178.6846 -179.8376 1.7061 -0.1284 -179.6655 -179.685 0.7779 -113.8868 7.7429 126.7232 65.6476 -172.7227 -53.7425 -0.1357 -179.832 179.3938 -0.3024 179.8612 0.3249 -179.9908 0.2317 -0.3051 179.9173 0.0754 179.9998 -179.6176 0.3068 -0.06 178.4037 -179.8342 -1.3705 0.119 179.9997 -179.8041 0.0767 179.8292 -0.1047 -0.0532 -179.9872 -0.1212 179.943 60.3651 179.113 -60.2263 -62.919 55.8289 176.4895 178.4155 -62.8366 57.8241 176.8805 -64.8226 57.2254 -60.9674 57.3295 179.3775 58.464 176.7609 -61.1911 -160.2292 -22.1071 21.3317 159.4538 71.1808 -170.9706 -50.2945 -150.94 -33.0914 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0.000000 1.381062 0.000000 2.392085 1.442657 0.000000 2.767134 2.492254 1.429016 0.000000 2.412540 2.875381 2.465948 1.411880 0.000000 1.083613 2.115464 3.378557 3.850390 3.377737 0.000000 4.182268 3.768333 2.439182 1.415786 2.466976 5.265745 0.000000 3.410514 3.962907 3.446794 2.164516 1.087555 4.287256 2.698308 0.000000 4.980251 4.211360 2.768807 2.408414 3.707080 6.041099 1.367747 4.058866 0.000000 4.700928 3.618947 2.308856 2.736395 4.147677 5.669927 2.383347 4.795848 1.411061 0.000000 4.827275 4.650914 3.426134 2.165033 2.695606 5.890927 1.086933 2.469208 2.140817 3.384712 0.000000 6.049281 5.294237 3.852091 3.406336 4.607340 7.115801 2.145635 4.783239 1.084633 2.170141 2.496455 0.000000 5.648719 4.460681 3.279443 3.825426 5.236423 6.562297 3.370688 5.872996 2.166521 1.089179 4.290414 2.494806 0.000000 3.639036 2.417314 1.362810 2.425262 3.710631 4.522572 2.789618 4.585970 2.402511 1.310068 3.876528 3.365478 2.043419 0.000000 2.633583 1.641532 2.715071 4.023375 4.516084 2.767138 5.153741 5.603622 5.281763 4.315879 6.128511 6.318102 4.857775 3.007986 0.000000 3.713086 2.694402 3.360332 4.668104 5.321924 3.880246 5.607791 6.370723 5.526165 4.443089 6.610523 6.477270 4.787851 3.280025 1.646135 0.000000 3.647507 2.944348 3.685213 4.797314 5.255796 3.724241 5.797477 6.252843 5.880429 4.972432 6.713926 6.837963 5.422891 3.863270 2.288435 1.102307 0.000000 4.635133 3.661117 4.380304 5.729495 6.386660 4.637605 6.640270 7.446126 6.459202 5.274366 7.663929 7.369203 5.457454 4.155380 2.289198 1.100968 1.766870 0.000000 4.158154 2.963121 3.130123 4.416650 5.310134 4.565585 5.116056 6.310195 4.820657 3.664547 6.146480 5.687649 3.878508 2.681336 2.302849 1.096500 1.771735 1.770406 0.000000 2.993914 2.725881 4.091261 5.206138 5.322647 2.486890 6.484870 6.369878 6.795050 5.921891 7.368615 7.855904 6.494905 4.612877 1.647032 2.683812 2.950471 2.893862 3.659988 0.000000 4.084058 3.671971 4.941926 6.158509 6.379650 3.570141 7.373318 7.438668 7.543934 6.535483 8.306409 8.574764 6.965813 5.240520 2.272232 2.915829 3.300176 2.694720 3.916496 1.099372 0.000000 2.973900 3.042415 4.449348 5.419035 5.347407 2.258188 6.752583 6.345041 7.187254 6.419721 7.567269 8.259500 7.061920 5.126941 2.309418 2.928434 2.768186 3.197827 3.966290 1.103279 1.760984 0.000000 2.981374 3.003396 4.361666 5.326430 5.281272 2.354568 6.637843 6.275372 7.058491 6.294265 7.453208 8.122155 6.930880 5.018794 2.325235 3.675368 3.971947 3.932914 4.562995 1.101105 1.763258 1.769716 0.000000 1.421292 2.480918 2.818060 2.411373 1.377185 2.150601 3.715495 2.148948 4.819670 4.951962 4.065486 5.804804 6.006580 4.180799 3.980000 4.939599 4.779224 5.934515 5.211415 4.398620 5.494087 4.291522 4.270140 0.000000 2.449662 3.739887 4.215309 3.694689 2.405655 2.649097 4.872371 2.653388 6.081464 6.324434 5.000153 7.010013 7.388749 5.578115 5.075589 6.043218 5.744712 6.980458 6.436334 5.128235 6.216400 4.830294 4.853915 1.397710 0.000000 3.286905 4.476527 4.712104 3.920072 2.522394 3.602298 4.894748 2.354417 6.194517 6.639276 4.811287 7.031113 7.723424 6.053892 5.912113 6.901192 6.637503 7.871196 7.205253 6.056316 7.147451 5.817213 5.723902 2.013406 1.007852 0.000000 2.900872 4.271350 5.100255 4.869269 3.709589 2.536348 6.141101 4.055058 7.271583 7.338601 6.356763 8.248038 8.361175 6.430640 5.267389 6.361726 6.063889 7.153127 6.960270 4.861203 5.874931 4.486440 4.398218 2.474316 1.450158 2.067313 0.000000 2.889353 4.213129 5.236905 5.224254 4.201854 2.230125 6.566062 4.690655 7.610519 7.530159 6.890070 8.627258 8.510774 6.517466 4.969790 5.906788 5.490692 6.620505 6.612797 4.364972 5.322352 3.787546 4.039107 2.864768 2.103734 2.925627 1.092807 0.000000 3.968475 5.342425 6.095218 5.716818 4.443001 3.613388 6.901710 4.561188 8.106442 8.286865 6.979623 9.036965 9.330669 7.441886 6.356350 7.423313 7.072781 8.208470 8.019954 5.888486 6.870388 5.458560 5.384494 3.357124 2.073388 2.267175 1.091434 1.761625 0.000000 2.929312 4.179832 5.071997 4.979151 3.966486 2.503121 6.261878 4.410677 7.312142 7.287452 6.553175 8.301065 8.271277 6.338760 5.042746 6.345954 6.223408 7.070345 6.974303 4.547151 5.515308 4.382797 3.873329 2.765186 2.136375 2.645802 1.099003 1.772939 1.779541 0.000000 3.449926 2.335815 3.005591 4.361636 5.047473 3.674010 5.313228 6.111408 5.232256 4.132514 6.331764 6.201343 4.505663 2.918692 1.240281 2.371109 3.298754 2.719098 2.703624 2.354320 2.649086 3.299817 2.729436 4.689785 5.848210 6.591034 6.042946 5.886231 7.125894 5.640694 0.000000 0.7222051 0.5333311 0.3193013 1 -601.314277344 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.3741, EpsInf= 2.2383) 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 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 2.16D-14 1.04D-09 XBig12= 1.36D+02 5.02D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 2.16D-14 1.04D-09 XBig12= 1.37D+01 4.46D-01. 93 vectors produced by pass 2 Test12= 2.16D-14 1.04D-09 XBig12= 3.59D-01 1.05D-01. 93 vectors produced by pass 3 Test12= 2.16D-14 1.04D-09 XBig12= 4.30D-03 7.00D-03. 93 vectors produced by pass 4 Test12= 2.16D-14 1.04D-09 XBig12= 4.08D-05 4.63D-04. 93 vectors produced by pass 5 Test12= 2.16D-14 1.04D-09 XBig12= 3.19D-07 4.92D-05. 92 vectors produced by pass 6 Test12= 2.16D-14 1.04D-09 XBig12= 2.18D-09 4.07D-06. 43 vectors produced by pass 7 Test12= 2.16D-14 1.04D-09 XBig12= 1.43D-11 2.58D-07. 4 vectors produced by pass 8 Test12= 2.16D-14 1.04D-09 XBig12= 9.88D-14 2.21D-08. 3 vectors produced by pass 9 Test12= 2.16D-14 1.04D-09 XBig12= 6.99D-16 2.31D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 700 with 96 vectors. Isotropic polarizability for W= 0.000000 223.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. alpha 50 51 52 53 54 55 56 57 58 59 O O O O O V V V V V -0.266058 -0.258986 -0.248215 -0.237903 -0.210928 0.069576 0.070199 0.075887 0.085715 0.094181 1.145178 1.482263 1.199842 1.170757 1.319816 0.444349 1.019620 0.109853 0.127549 0.118075 5.986081818875D+02 PT34099.400S 2024-02-11T01:40:48.000 -10.25047 -10.24883 -10.24297 -10.24139 -10.21950 -10.20912 -10.19607 -10.15120 -10.14538 -6.67503 -0.99111 -0.98348 -0.87902 -0.84765 -0.79015 -0.77820 -0.72990 -0.69482 -0.67929 -0.66114 -0.65004 -0.63326 -0.56638 -0.55354 -0.54687 -0.51128 -0.49812 -0.48582 -0.46406 -0.44865 -0.44345 -0.43899 -0.43808 -0.42574 -0.41363 -0.39494 -0.39014 -0.38312 -0.36736 -0.36011 -0.35499 -0.32757 -0.31455 -0.28704 -0.26606 -0.25899 -0.24821 -0.23790 -0.21093 0.06958 0.07020 0.07589 0.08572 0.09418 0.09709 0.10596 0.10840 0.11226 0.11515 0.11775 0.12778 0.13161 0.13790 0.14291 0.14539 0.14645 0.15619 0.16303 0.16691 0.16825 0.17454 0.17915 0.18706 0.18985 0.19388 0.19752 0.19944 0.20215 0.20546 0.20838 0.21096 0.21389 0.21886 0.22128 0.22521 0.22820 0.23517 0.24103 0.24903 0.25098 0.25116 0.25513 0.25776 0.26146 0.26638 0.26968 0.27397 0.27735 0.27893 0.28403 0.29004 0.29056 0.29567 0.29988 0.30724 0.30968 0.31192 0.31813 0.32316 0.32666 0.32891 0.33754 0.34136 0.34684 0.34934 0.35545 0.35838 0.36440 0.36606 0.36617 0.36971 0.37331 0.37664 0.38659 0.38901 0.39351 0.39872 0.40021 0.40852 0.41301 0.41788 0.41894 0.42437 0.42566 0.43016 0.43494 0.44041 0.44130 0.45060 0.45147 0.45647 0.46066 0.46593 0.47142 0.48186 0.48761 0.48883 0.50601 0.51476 0.52386 0.52549 0.54126 0.56733 0.57663 0.58421 0.60021 0.61767 0.62292 0.63135 0.64412 0.65681 0.66332 0.67590 0.68296 0.69433 0.69701 0.70367 0.70741 0.71925 0.72381 0.73214 0.73481 0.74987 0.75896 0.76294 0.76352 0.77776 0.78435 0.79030 0.79729 0.79937 0.80887 0.81464 0.83044 0.83478 0.84242 0.84933 0.84983 0.85660 0.86024 0.87266 0.87804 0.88668 0.89364 0.89945 0.90467 0.90878 0.91119 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5PX 5PY 5PZ 20 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 21 H 1S 2S 3S 4S 5PX 5PY 5PZ 22 H 1S 2S 3S 4S 5PX 5PY 5PZ 23 H 1S 2S 3S 4S 5PX 5PY 5PZ 24 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 25 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 26 H 1S 2S 3S 4S 5PX 5PY 5PZ 27 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 28 H 1S 2S 3S 4S 5PX 5PY 5PZ 29 H 1S 2S 3S 4S 5PX 5PY 5PZ 30 H 1S 2S 3S 4S 5PX 5PY 5PZ 31 H 1S 2S 3S 4S 5PX 5PY 5PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|5 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|6 H 1S|2S|3S|4S|5PX|5PY|5PZ|7 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|8 H 1S|2S|3S|4S|5PX|5PY|5PZ|9 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|10 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|11 H 1S|2S|3S|4S|5PX|5PY|5PZ|12 H 1S|2S|3S|4S|5PX|5PY|5PZ|13 H 1S|2S|3S|4S|5PX|5PY|5PZ|14 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|15 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|16 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|17 H 1S|2S|3S|4S|5PX|5PY|5PZ|18 H 1S|2S|3S|4S|5PX|5PY|5PZ|19 H 1S|2S|3S|4S|5PX|5PY|5PZ|20 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|21 H 1S|2S|3S|4S|5PX|5PY|5PZ|22 H 1S|2S|3S|4S|5PX|5PY|5PZ|23 H 1S|2S|3S|4S|5PX|5PY|5PZ|24 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|25 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|26 H 1S|2S|3S|4S|5PX|5PY|5PZ|27 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|28 H 1S|2S|3S|4S|5PX|5PY|5PZ|29 H 1S|2S|3S|4S|5PX|5PY|5PZ|30 H 1S|2S|3S|4S|5PX|5PY|5PZ|31 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10436 0.88470 0.23987 0.22238 0.17986 0.74818 0.52844 0.51124 0.45236 0.45297 0.21940 0.20019 0.42071 -0.30908 0.00350 0.19481 0.02991 0.00382 0.00740 0.00439 0.01389 0.02625 1.10471 0.88455 0.23754 0.23798 0.13570 0.77447 0.54025 0.55354 0.35684 0.51174 0.16136 0.21193 0.30066 0.06458 -0.02571 -0.08746 -0.08212 0.00353 0.01156 0.00742 0.02011 0.01567 1.10450 0.88480 0.21654 0.23558 0.17375 0.75977 0.50127 0.54063 0.44985 0.43012 0.08028 0.23277 0.36144 0.89099 0.36815 0.49645 0.13109 0.00528 0.01342 0.00905 0.03105 0.03715 1.10441 0.88480 0.23602 0.23380 0.16635 0.75902 0.53745 0.53397 0.43603 0.37805 0.19248 0.16314 0.35615 -1.20380 -0.26374 0.18629 -0.09769 0.00433 0.01531 0.00850 0.02184 0.02390 1.10424 0.88480 0.22700 0.22679 0.19716 0.73976 0.51499 0.50668 0.48834 0.42788 0.21284 0.20692 0.43167 0.12657 0.14609 0.03349 0.06304 0.00408 0.00773 0.00607 0.01567 0.02019 0.27509 0.48150 0.09609 -0.04399 0.00608 0.01379 0.00657 1.10443 0.88465 0.24226 0.22870 0.16638 0.75743 0.53409 0.52046 0.42511 0.44652 0.17431 0.22026 0.36578 -0.40690 -0.02916 0.11563 0.04883 0.00373 0.01060 0.00535 0.01679 0.02326 0.27188 0.50025 0.08534 -0.02062 0.00725 0.01105 0.00748 1.10437 0.88468 0.24076 0.22920 0.17292 0.75103 0.53272 0.51890 0.44108 0.46283 0.17448 0.24155 0.38767 0.28483 0.04473 0.05468 0.01062 0.00380 0.00986 0.00474 0.01650 0.02171 1.10446 0.88469 0.23115 0.23235 0.17097 0.75773 0.52441 0.51028 0.43400 0.44190 0.23045 0.08847 0.35749 -0.20664 0.07129 0.00551 0.02649 0.00483 0.00450 0.01619 0.03680 0.02548 0.27268 0.49816 0.05066 -0.03634 0.00734 0.01132 0.00576 0.27237 0.49792 0.04077 -0.04155 0.00655 0.01187 0.00620 0.27476 0.50027 0.04782 -0.05584 0.01416 0.00304 0.00542 1.09564 0.89551 0.26556 0.29934 0.20152 0.89046 0.59945 0.65497 0.47730 0.78344 0.30421 0.33447 0.41986 -0.12422 -0.07791 -0.14044 -0.05928 0.00368 0.00534 0.00626 0.01367 0.00698 1.13188 0.85535 0.16369 0.15796 0.16609 0.58660 0.37292 0.36319 0.38252 0.14128 0.10557 0.08743 0.15830 0.22943 -0.00315 -0.00539 0.04845 0.02316 0.02705 0.01260 0.01699 0.03065 1.10437 0.88492 0.21050 0.20557 0.21901 0.73433 0.49543 0.48503 0.51737 0.51721 0.35987 0.34349 0.39800 0.05810 0.01034 0.02208 -0.01663 0.00881 0.00903 0.00246 0.00226 0.01269 0.27085 0.49289 0.12023 -0.01060 0.00812 0.00521 0.01000 0.27107 0.49441 0.12082 0.00114 0.00719 0.00994 0.00625 0.27136 0.47715 0.10404 0.01670 0.00800 0.00980 0.00620 1.10438 0.88488 0.21111 0.22155 0.20201 0.73386 0.49732 0.51958 0.47743 0.52425 0.37233 0.41875 0.32943 0.02759 0.01812 0.00440 -0.00533 0.00567 0.01410 0.00268 0.00540 0.00779 0.27119 0.48920 0.10497 -0.01802 0.00800 0.01021 0.00524 0.27078 0.49196 0.11848 -0.00819 0.00795 0.00629 0.00908 0.27127 0.48870 0.11847 0.00546 0.00762 0.00624 0.00948 1.10453 0.88474 0.20956 0.25055 0.16465 0.76499 0.49523 0.55632 0.42827 0.36008 0.02780 0.17137 0.32761 -0.09947 0.00425 0.01061 0.00169 0.00567 0.02324 0.01420 0.03178 0.02490 1.09526 0.89606 0.24085 0.23831 0.32275 0.83736 0.56413 0.56029 0.70465 0.68754 0.31446 0.31661 0.62536 -0.18138 -0.03532 -0.06052 0.01939 0.00270 0.00475 0.00476 0.00847 0.00812 0.27480 0.41703 0.01090 -0.01633 0.01054 0.01640 0.01561 1.10435 0.88500 0.21604 0.20142 0.21868 0.73411 0.51273 0.49204 0.52002 0.49567 0.31739 0.22372 0.32289 0.11369 0.04366 -0.00420 0.01171 0.01539 0.00475 0.02009 0.01544 0.01076 0.27356 0.48186 0.05922 -0.00403 0.00489 0.00918 0.00746 0.27327 0.49004 0.05406 -0.00461 0.01251 0.00389 0.00513 0.27251 0.48023 0.06347 -0.01138 0.00509 0.00425 0.01172 0.25992 0.53523 0.36706 -0.04902 0.00410 0.00195 0.00483 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 C C C C C H C H C C H H H N B C H H H C H H H C N H C H H H H -0.139553 0.061145 -1.953930 1.323381 -0.592008 0.164872 0.141469 0.137377 -0.593685 0.047191 0.190430 0.205860 0.210378 0.144199 -0.052580 -0.584232 0.103309 0.089184 0.106752 -0.577313 0.129217 0.103649 0.092764 0.237439 -0.174618 0.271051 -0.475354 0.167850 0.165710 0.174105 -0.124059 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 7 9 10 14 15 16 20 24 25 27 C C C C C C C C N B C C C N C 0.025319 0.061145 -1.953930 1.323381 -0.454631 0.331899 -0.387825 0.257568 0.144199 -0.176639 -0.284987 -0.251682 0.237439 0.096433 0.032311 -1.00000 279.298 26.995 252.941 5.764 7.649 139.222 251.870 17.222 224.063 -0.314 6.132 142.156 -39.8099 -10.8646 -1.4740 -0.0006 -0.0006 -0.0002 42.5835 83.9684 122.6692 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 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 30.8096 83.7915 121.3275 129.4739 146.5677 173.3613 175.4512 200.2744 230.3728 265.2988 278.6212 289.7512 316.1178 340.6898 370.4605 428.2877 443.7950 479.4697 497.2156 543.2279 570.3991 622.0065 625.4050 653.6635 676.3464 734.8412 749.8645 769.9772 786.9350 792.2778 810.1717 836.8809 859.5901 891.6100 915.2390 935.5974 953.0164 957.6978 991.3334 998.4536 1023.6760 1061.5801 1096.9483 1123.4075 1134.7911 1149.0712 1157.1011 1174.3803 1209.4095 1244.2640 1267.6001 1279.2115 1287.6030 1293.7344 1366.9247 1395.3054 1406.0119 1436.8838 1460.5340 1469.6570 1474.1670 1477.4073 1484.1807 1490.0713 1495.9947 1509.0835 1523.9274 1562.8968 1618.1300 1664.2260 1671.5468 2257.0404 2958.6946 2966.7900 3000.3100 3015.8822 3021.5721 3040.0502 3070.8026 3084.9490 3129.0490 3132.0230 3153.3119 3161.9089 3196.4463 3203.0133 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