Gaussian 16 GINC-IRENE5483 PENASFRA cl_naphthalene_h2 AS64L-G16RevC.02 6-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) optcyc=300 scfcyc=300 239.8521 0 1 AuxInfo=1/0/N:19,23,12,6,9,5,13,1,4,8,2,3,17,29,30,18;27/E:(1,2)(14,15);/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.4;/rA:30nC3C3C3C3C3C3HC3C3HHC3C3HHHB4NCHHHCHHHH0HClCl/rB:s1;s2;s3;s4;s1s5;s1;s3;s4;s5;s6;s9;s8s12;s9;s12;s13;s8;s2;s18;s19;s19;s19;s18;s23;s23;s23;;s17;s17;s17;/rC:2.5822,-1.1024,.293;1.2862,-.8362,-.073;.7892,.5049,-.0711;1.7452,1.541,.123;3.0809,1.2321,.4785;3.4838,-.0669,.6065;2.9379,-2.1262,.2959;-.5982,.8661,-.2565;1.3598,2.8974,-.0426;3.7757,2.0475,.6489;4.5009,-.3087,.8948;.0765,3.2184,-.3669;-.8966,2.1994,-.4359;2.1106,3.6699,.0879;-.2171,4.2509,-.5162;-1.9273,2.4968,-.5833;-1.834,-.0923,.0394;.4459,-1.8891,-.5905;.6718,-2.0627,-2.0279;1.6797,-2.4428,-2.2427;-.0607,-2.7738,-2.4201;.5417,-1.1064,-2.538;.5182,-3.1593,.1249;-.3205,-3.7851,-.1907;1.4467,-3.7129,-.0782;.4321,-2.9816,1.1965;-1.2021,-1.3672,-.7724;-1.964,-1.1649,-.9773;-1.7946,-.9832,1.6322;-3.5115,.4975,-.3854; /ccc/products/gaussian-16-C.02/system/default/g16/g16 Output=cl_naphthalene_h2.log nprocshared=128 mem=30GB chk=cl_naphthalene_h2.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=1,96=20/1 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=1,96=20/1 99/9=1/99 cl_naphthalene_h2 Add virtual bond connecting atoms H27 and B17 Dist= 3.10D+00. Add virtual bond connecting atoms H28 and B17 Dist= 2.80D+00. 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 6 8 8 9 9 12 12 13 17 17 17 17 18 18 19 19 19 23 23 23 27 2 6 7 3 18 4 8 5 9 6 10 11 13 17 12 14 13 15 16 27 28 29 30 19 23 20 21 22 24 25 26 28 1.3727 1.4083 1.0839 1.4302 1.4431 1.4231 1.4455 1.4163 1.4198 1.3661 1.0848 1.0845 1.378 1.5916 1.362 1.0851 1.4108 1.0837 1.0828 1.6383 1.4836 1.8255 1.8282 1.4654 1.4597 1.0983 1.0938 1.0916 1.0929 1.0999 1.0897 0.8145 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 3 3 13 4 4 12 9 9 13 8 8 12 8 8 8 8 27 27 28 28 29 2 2 19 18 18 18 20 20 21 18 18 18 24 24 25 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 9 9 9 12 12 12 13 13 13 17 17 17 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 23 23 23 23 23 23 6 7 7 3 18 18 4 8 8 5 9 9 6 10 10 5 11 11 13 17 17 12 14 14 13 15 15 12 16 16 27 28 29 30 29 30 29 30 30 19 23 23 20 21 22 21 22 22 24 25 26 25 26 26 121.4088 119.5891 118.935 120.6405 120.2546 118.8288 116.7053 124.5901 118.704 120.5938 119.8254 119.5807 120.602 118.6556 120.7423 119.3075 119.7186 120.8945 117.7976 124.812 116.0135 120.5772 118.5734 120.848 119.4272 120.8383 119.6406 122.8968 119.3169 117.7004 94.4123 112.0799 116.0612 118.3601 92.5339 119.3291 104.2974 89.6342 112.3366 110.3896 115.4907 111.7151 111.9811 108.9969 109.6439 108.6306 108.7364 108.7948 108.5864 112.9072 109.6392 107.838 108.4674 109.2934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 7 2 2 7 7 1 1 18 18 1 1 3 3 2 2 8 8 2 2 4 4 3 3 9 9 3 3 5 5 4 4 10 10 3 3 17 17 3 3 3 3 13 13 13 13 4 4 14 14 9 9 15 15 2 2 2 23 23 23 2 2 2 19 19 19 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 12 12 12 12 18 18 18 18 18 18 18 18 18 18 18 18 2 2 2 2 6 6 6 6 3 3 3 3 18 18 18 18 4 4 4 4 8 8 8 8 5 5 5 5 9 9 9 9 6 6 6 6 13 13 13 13 17 17 17 17 17 17 17 17 12 12 12 12 13 13 13 13 19 19 19 19 19 19 23 23 23 23 23 23 3 18 3 18 5 11 5 11 4 8 4 8 19 23 19 23 5 9 5 9 13 17 13 17 6 10 6 10 12 14 12 14 1 11 1 11 12 16 12 16 27 28 29 30 27 28 29 30 13 15 13 15 8 16 8 16 20 21 22 20 21 22 24 25 26 24 25 26 -3.6826 170.2117 179.3269 -6.7789 -3.3651 179.8449 173.6446 -3.1453 9.3577 -170.9233 -164.6223 15.0967 -84.1443 43.7716 89.8596 -142.2245 -8.4179 171.4934 171.8459 -8.2429 -170.192 23.7739 9.5218 -156.5123 1.761 -178.1127 -178.1504 1.9759 0.9638 -178.6117 -179.1241 1.3004 4.2843 -178.9645 -175.8447 0.9065 -3.8336 179.6152 163.4287 -13.1225 -48.2591 -72.9355 46.7375 -175.1246 145.4835 120.8072 -119.5199 18.618 4.9293 -178.6082 -175.5049 0.9575 -3.4812 173.1226 -179.9865 -3.3828 66.8205 -172.9601 -53.9687 -63.1378 57.0817 176.0731 166.2168 -74.2485 47.868 -66.5302 53.0045 175.121 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 76 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00094 0.00145 0.00346 0.00716 0.00998 0.01207 0.01717 0.01861 0.01930 0.02038 0.02110 0.02137 0.02166 0.02261 0.02265 0.02332 0.02380 0.02503 0.03543 0.03949 0.04648 0.05376 0.07282 0.07643 0.07721 0.07916 0.08339 0.09271 0.10430 0.13883 0.14909 0.15502 0.15735 0.15904 0.15955 0.16000 0.16026 0.16064 0.16127 0.16228 0.16393 0.16692 0.17516 0.18436 0.18835 0.20200 0.21382 0.21919 0.22190 0.22276 0.23354 0.23531 0.24559 0.25448 0.27776 0.32461 0.33960 0.34087 0.34317 0.34540 0.34670 0.34966 0.35343 0.35412 0.35490 0.35540 0.35553 0.35651 0.35799 0.36651 0.37695 0.37995 0.39150 0.40966 0.42342 0.42902 0.43629 0.48031 0.49519 0.50490 0.50999 0.87373 1.40476 7.95737 -1.87035778e-07 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 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 2.58728 2.65226 2.04826 2.70558 2.79579 2.71061 2.73361 2.67601 2.67723 2.57880 2.04984 2.04614 2.60482 3.06316 2.57330 2.04974 2.66184 2.04884 2.04678 3.94253 2.27866 3.70428 3.53323 2.81578 2.82019 2.05682 2.05855 2.05438 2.05777 2.05504 2.05524 3.47634 2.10710 2.10087 2.07504 2.15336 2.01698 2.11207 1.99229 2.21050 2.08039 2.11756 2.09566 2.06997 2.11938 2.06316 2.10065 2.07271 2.09315 2.11695 2.03863 2.18949 2.05320 2.09617 2.07069 2.11632 2.08886 2.10585 2.08799 2.16232 2.06350 2.05685 1.49928 1.98850 1.89392 1.99912 1.12130 2.78369 1.83927 1.85135 1.88261 1.97316 1.96913 1.95733 1.90421 1.89076 1.89111 1.92772 1.92729 1.92191 1.88380 1.91570 1.88739 1.92633 1.91875 1.93086 0.03234 -3.06716 -3.12926 0.05442 0.03579 -3.13490 -3.08608 0.02641 -0.08829 3.05060 3.00900 -0.13529 -1.20404 1.04010 1.97856 -2.06049 0.08170 -3.06062 -3.05741 0.08346 3.05076 -0.15825 -0.09365 2.98052 -0.02109 3.12054 3.12122 -0.02035 -0.01155 3.12919 3.12934 -0.01311 -0.04069 3.13042 3.10088 -0.01120 0.03674 -3.14011 -3.04286 0.06347 0.35314 -0.62338 1.41942 -2.75946 -2.85638 2.45029 -1.79010 0.31421 -0.04743 3.12762 3.09505 -0.01309 0.03494 -3.07152 -3.13976 0.03696 1.19720 -2.98663 -0.90184 -1.05302 1.04633 3.13113 2.99027 -1.19270 0.91522 -1.04058 1.05963 -3.11563 0.00001 -0.00003 -0.00000 0.00007 -0.00002 0.00005 0.00009 -0.00001 -0.00001 -0.00003 0.00000 -0.00000 0.00001 0.00003 -0.00003 -0.00000 -0.00002 0.00000 -0.00000 -0.00004 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00010 0.00009 -0.00007 0.00012 -0.00005 0.00003 0.00003 -0.00006 0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00016 -0.00014 0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00003 -0.00002 -0.00002 0.00007 -0.00000 0.00003 -0.00003 -0.00004 -0.00004 0.00001 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 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00005 -0.00000 0.00003 0.00001 0.00005 -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 0.00000 -0.00000 -0.00003 -0.00001 0.00001 -0.00000 -0.00009 0.00001 0.00004 0.00002 -0.00000 0.00001 -0.00000 -0.00001 0.00002 0.00011 -0.00000 0.00001 0.00003 -0.00001 0.00001 0.00029 -0.00004 -0.00005 0.00010 -0.00004 -0.00004 0.00000 0.00002 -0.00001 0.00001 -0.00002 0.00001 0.00053 0.00000 -0.00003 0.00003 0.00005 -0.00002 -0.00003 -0.00003 0.00005 -0.00002 0.00000 0.00005 -0.00005 0.00001 0.00000 -0.00001 -0.00002 -0.00000 0.00002 -0.00004 0.00005 -0.00003 -0.00001 -0.00002 0.00003 -0.00003 -0.00000 0.00004 0.00006 -0.00004 -0.00002 -0.00009 0.00010 -0.00003 0.00000 0.00009 0.00010 0.00006 -0.00009 -0.00006 0.00000 0.00004 0.00004 -0.00001 0.00006 0.00002 -0.00001 0.00001 -0.00007 0.00001 -0.00002 -0.00002 0.00004 -0.00003 0.00003 -0.00011 -0.00004 -0.00021 -0.00014 0.00003 0.00001 0.00013 0.00011 0.00014 0.00017 0.00007 0.00009 -0.00015 -0.00007 -0.00009 0.00000 -0.00011 0.00007 -0.00013 0.00005 0.00005 -0.00042 0.00007 -0.00040 0.00005 0.00009 -0.00013 -0.00008 -0.00014 -0.00007 0.00004 0.00011 0.00000 0.00002 -0.00005 -0.00003 -0.00010 -0.00019 0.00033 0.00024 0.00048 0.00043 0.00055 0.00046 0.00001 -0.00005 0.00008 -0.00001 0.00011 -0.00003 0.00004 -0.00010 0.00001 0.00010 0.00015 0.00023 0.00025 0.00026 0.00023 0.00016 0.00018 0.00014 0.00014 0.00018 0.00019 0.00021 0.00025 0.00026 0.00003 0.00001 -0.00000 0.00001 0.00008 -0.00002 -0.00004 -0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00003 -0.00017 0.00000 -0.00001 -0.00003 0.00001 -0.00000 -0.00015 0.00004 0.00015 -0.00011 0.00005 0.00003 0.00000 -0.00002 0.00000 -0.00000 0.00001 -0.00000 -0.00028 0.00000 0.00003 -0.00003 -0.00006 0.00003 0.00003 0.00004 -0.00005 0.00001 -0.00001 -0.00005 0.00006 -0.00001 0.00000 0.00001 0.00002 -0.00000 -0.00002 0.00005 -0.00008 0.00004 0.00002 0.00002 -0.00003 0.00002 0.00001 -0.00004 -0.00007 0.00003 0.00003 0.00007 -0.00002 -0.00005 0.00002 -0.00021 -0.00009 -0.00013 0.00010 0.00008 0.00000 -0.00005 -0.00002 0.00004 -0.00007 -0.00002 -0.00000 -0.00000 0.00005 0.00000 0.00005 0.00001 -0.00003 0.00003 -0.00006 0.00014 0.00023 0.00025 0.00034 0.00002 0.00003 -0.00009 -0.00009 -0.00027 -0.00027 -0.00036 -0.00036 0.00024 0.00018 0.00033 0.00027 0.00025 0.00002 0.00025 0.00002 -0.00008 0.00027 -0.00008 0.00026 -0.00011 -0.00012 0.00012 0.00011 0.00011 0.00006 -0.00012 -0.00017 -0.00004 -0.00004 -0.00002 -0.00003 0.00002 0.00010 -0.00029 -0.00022 -0.00020 -0.00016 -0.00038 -0.00030 0.00016 0.00019 -0.00002 0.00005 -0.00017 0.00005 -0.00012 0.00010 0.00011 0.00003 -0.00011 -0.00019 -0.00007 -0.00009 -0.00008 0.00002 -0.00000 0.00000 -0.00000 -0.00001 -0.00005 -0.00006 -0.00007 -0.00011 0.00000 -0.00000 0.00000 0.00001 -0.00002 -0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00006 0.00000 0.00000 0.00000 0.00000 0.00001 0.00015 0.00000 0.00010 -0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00025 0.00000 -0.00000 -0.00000 -0.00002 0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00003 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00001 -0.00002 0.00008 -0.00008 0.00002 -0.00011 0.00001 -0.00007 0.00001 0.00002 0.00000 -0.00002 0.00002 0.00003 -0.00001 0.00000 -0.00002 0.00001 -0.00002 0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00003 0.00003 0.00019 0.00004 0.00020 0.00005 0.00003 0.00004 0.00002 -0.00012 -0.00011 -0.00029 -0.00027 0.00009 0.00011 0.00025 0.00027 0.00014 0.00008 0.00012 0.00007 -0.00003 -0.00015 -0.00001 -0.00013 -0.00006 -0.00003 -0.00001 0.00003 -0.00003 -0.00001 -0.00008 -0.00006 -0.00004 -0.00002 -0.00007 -0.00005 -0.00008 -0.00009 0.00003 0.00003 0.00029 0.00026 0.00017 0.00016 0.00016 0.00014 0.00005 0.00004 -0.00006 0.00002 -0.00008 0.00001 0.00012 0.00013 0.00004 0.00004 0.00018 0.00017 0.00015 0.00018 0.00017 0.00015 0.00014 0.00017 0.00014 0.00015 0.00018 0.00015 2.58729 2.65226 2.04826 2.70558 2.79577 2.71060 2.73361 2.67601 2.67724 2.57880 2.04983 2.04614 2.60481 3.06310 2.57331 2.04974 2.66184 2.04884 2.04679 3.94268 2.27866 3.70439 3.53322 2.81579 2.82018 2.05682 2.05855 2.05438 2.05778 2.05503 2.05525 3.47659 2.10711 2.10087 2.07504 2.15334 2.01699 2.11207 1.99230 2.21049 2.08039 2.11755 2.09566 2.06997 2.11938 2.06316 2.10064 2.07271 2.09315 2.11695 2.03864 2.18945 2.05322 2.09618 2.07069 2.11632 2.08886 2.10586 2.08798 2.16231 2.06350 2.05687 1.49926 1.98858 1.89384 1.99914 1.12119 2.78370 1.83921 1.85136 1.88264 1.97317 1.96911 1.95735 1.90425 1.89075 1.89111 1.92770 1.92730 1.92189 1.88381 1.91572 1.88738 1.92634 1.91875 1.93083 0.03238 -3.06697 -3.12922 0.05462 0.03584 -3.13487 -3.08604 0.02643 -0.08841 3.05049 3.00871 -0.13557 -1.20395 1.04021 1.97880 -2.06022 0.08183 -3.06053 -3.05729 0.08353 3.05073 -0.15840 -0.09367 2.98039 -0.02115 3.12051 3.12121 -0.02032 -0.01158 3.12917 3.12926 -0.01317 -0.04073 3.13040 3.10080 -0.01125 0.03666 -3.14020 -3.04283 0.06350 0.35343 -0.62311 1.41960 -2.75930 -2.85621 2.45043 -1.79004 0.31425 -0.04749 3.12765 3.09497 -0.01308 0.03506 -3.07139 -3.13973 0.03700 1.19738 -2.98646 -0.90169 -1.05284 1.04650 3.13128 2.99041 -1.19253 0.91536 -1.04043 1.05981 -3.11548 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000161 0.000030 0.000912 0.000266 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.320238e-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 6 8 8 9 9 12 12 13 17 17 17 17 18 18 19 19 19 23 23 23 27 2 6 7 3 18 4 8 5 9 6 10 11 13 17 12 14 13 15 16 27 28 29 30 19 23 20 21 22 24 25 26 28 1.3691 1.4035 1.0839 1.4317 1.4795 1.4344 1.4466 1.4161 1.4167 1.3646 1.0847 1.0828 1.3784 1.621 1.3617 1.0847 1.4086 1.0842 1.0831 2.0863 1.2058 1.9602 1.8697 1.49 1.4924 1.0884 1.0893 1.0871 1.0889 1.0875 1.0876 1.8396 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 3 3 13 4 4 12 9 9 13 8 8 12 8 8 8 8 27 27 28 28 29 2 2 19 18 18 18 20 20 21 18 18 18 24 24 25 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 9 9 9 12 12 12 13 13 13 17 17 17 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 23 23 23 23 23 23 6 7 7 3 18 18 4 8 8 5 9 9 6 10 10 5 11 11 13 17 17 12 14 14 13 15 15 12 16 16 27 28 29 30 29 30 29 30 30 19 23 23 20 21 22 21 22 22 24 25 26 25 26 26 120.7281 120.3712 118.891 123.3784 115.5644 121.0125 114.15 126.6521 119.1978 121.3272 120.0725 118.6003 121.4316 118.2102 120.3581 118.7573 119.9289 121.2922 116.8049 125.4483 117.64 120.1019 118.6419 121.2562 119.6831 120.6566 119.6327 123.8916 118.23 117.8489 85.9027 113.9324 108.5136 114.5411 64.246 159.4938 105.3826 106.0745 107.8658 113.054 112.8229 112.1467 109.1034 108.3324 108.3524 110.4501 110.4256 110.1171 107.9336 109.7615 108.1397 110.3704 109.9361 110.6303 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 7 7 2 2 7 7 1 1 18 18 1 1 3 3 2 2 8 8 2 2 4 4 3 3 9 9 3 3 5 5 4 4 10 10 3 3 17 17 3 3 3 3 13 13 13 13 4 4 14 14 9 9 15 15 2 2 2 23 23 23 2 2 2 19 19 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 12 12 12 12 18 18 18 18 18 18 18 18 18 18 18 2 2 2 2 6 6 6 6 3 3 3 3 18 18 18 18 4 4 4 4 8 8 8 8 5 5 5 5 9 9 9 9 6 6 6 6 13 13 13 13 17 17 17 17 17 17 17 17 12 12 12 12 13 13 13 13 19 19 19 19 19 19 23 23 23 23 23 3 18 3 18 5 11 5 11 4 8 4 8 19 23 19 23 5 9 5 9 13 17 13 17 6 10 6 10 12 14 12 14 1 11 1 11 12 16 12 16 27 28 29 30 27 28 29 30 13 15 13 15 8 16 8 16 20 21 22 20 21 22 24 25 26 24 25 1.8531 -175.7354 -179.2934 3.118 2.0507 -179.6168 -176.8195 1.5131 -5.0586 174.7865 172.4032 -7.7518 -68.9865 59.5931 113.363 -118.0574 4.681 -175.3604 -175.1767 4.782 174.7959 -9.0668 -5.366 170.7712 -1.2082 178.7935 178.8326 -1.1658 -0.6617 179.2892 179.2981 -0.751 -2.3312 179.3599 177.6671 -0.6418 2.1051 -179.915 -174.3432 3.6368 20.2336 -35.7168 81.3269 -158.1054 -163.6583 140.3913 -102.565 18.0027 -2.7173 179.1996 177.3331 -0.75 2.0019 -175.9851 -179.8952 2.1177 68.5948 -171.1214 -51.6714 -60.3335 59.9503 179.4004 171.3301 -68.3366 52.4383 -59.6208 60.7125 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 No pseudopotential on this center. 9 6 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 5 No pseudopotential on this center. 18 7 No pseudopotential on this center. 19 6 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 6 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 1 No pseudopotential on this center. 29 17 No pseudopotential on this center. 30 17 No pseudopotential on this center. 30 30 30 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 0 239.8521 AuxInfo=1/0/N:19,23,12,6,9,5,13,1,4,8,2,3,17,29,30,18;27/E:(1,2)(14,15);/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.4;/rA:30nC3C3C3C3C3C3HC3C3HHC3C3HHHB4NCHHHCHHHH0HClCl/rB:s1;s2;s3;s4;s1s5;s1;s3;s4;s5;s6;s9;s8s12;s9;s12;s13;s8;s2;s18;s19;s19;s19;s18;s23;s23;s23;;s17;s17;s17;/rC:2.5822,-1.1024,.293;1.2862,-.8362,-.0729;.7892,.5049,-.071;1.7452,1.541,.123;3.0809,1.2321,.4785;3.4838,-.0669,.6065;2.9379,-2.1262,.2959;-.5982,.8661,-.2565;1.3598,2.8974,-.0426;3.7757,2.0475,.6489;4.5009,-.3087,.8948;.0765,3.2184,-.3669;-.8966,2.1994,-.4358;2.1106,3.6699,.0879;-.2171,4.2509,-.5163;-1.9273,2.4968,-.5833;-1.834,-.0923,.0394;.4459,-1.8891,-.5905;.6718,-2.0627,-2.0279;1.6797,-2.4428,-2.2427;-.0607,-2.7739,-2.4201;.5417,-1.1064,-2.538;.5182,-3.1593,.1249;-.3204,-3.7851,-.1907;1.4467,-3.7129,-.0782;.4321,-2.9816,1.1965;-1.2021,-1.3672,-.7724;-1.964,-1.1649,-.9773;-1.7946,-.9832,1.6322;-3.5115,.4975,-.3854; 0.000000 1.372667 0.000000 2.435311 1.430195 0.000000 2.777979 2.428976 1.423079 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2S 3S 4S 5PX 5PY 5PZ 23 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 24 H 1S 2S 3S 4S 5PX 5PY 5PZ 25 H 1S 2S 3S 4S 5PX 5PY 5PZ 26 H 1S 2S 3S 4S 5PX 5PY 5PZ 27 H 1S 2S 3S 4S 5PX 5PY 5PZ 28 H 1S 2S 3S 4S 5PX 5PY 5PZ 29 Cl 1S 2S 3S 4S 5S 6S 7S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 11PX 11PY 11PZ 12PX 12PY 12PZ 13D 0 13D+1 13D-1 13D+2 13D-2 30 Cl 1S 2S 3S 4S 5S 6S 7S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 11PX 11PY 11PZ 12PX 12PY 12PZ 13D 0 13D+1 13D-1 13D+2 13D-2 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 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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 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 H 1S|2S|3S|4S|5PX|5PY|5PZ|12 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|13 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|14 H 1S|2S|3S|4S|5PX|5PY|5PZ|15 H 1S|2S|3S|4S|5PX|5PY|5PZ|16 H 1S|2S|3S|4S|5PX|5PY|5PZ|17 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|18 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|19 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|20 H 1S|2S|3S|4S|5PX|5PY|5PZ|21 H 1S|2S|3S|4S|5PX|5PY|5PZ|22 H 1S|2S|3S|4S|5PX|5PY|5PZ|23 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|24 H 1S|2S|3S|4S|5PX|5PY|5PZ|25 H 1S|2S|3S|4S|5PX|5PY|5PZ|26 H 1S|2S|3S|4S|5PX|5PY|5PZ|27 H 1S|2S|3S|4S|5PX|5PY|5PZ|28 H 1S|2S|3S|4S|5PX|5PY|5PZ|29 Cl 1S|2S|3S|4S|5S|6S|7S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|11PX|11PY|11PZ|12PX|12PY|12PZ|13D 0|13D+1|13D-1|13D+2|13D-2|30 Cl 1S|2S|3S|4S|5S|6S|7S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|11PX|11PY|11PZ|12PX|12PY|12PZ|13D 0|13D+1|13D-1|13D+2|13D-2 1.10435 0.88464 0.23849 0.23145 0.17475 0.75243 0.52671 0.52148 0.44314 0.44502 0.14068 0.26612 0.36480 0.24343 -0.07315 0.14544 0.01691 0.00437 0.01272 0.00457 0.02052 0.01514 1.10449 0.88465 0.22682 0.20345 0.19594 0.75250 0.51461 0.48733 0.48775 0.43141 0.13104 0.11348 0.39504 -0.06608 0.24322 -0.06339 -0.03525 0.00600 0.01162 0.01092 0.02287 0.03239 1.10447 0.88487 0.23200 0.22011 0.17404 0.75928 0.53772 0.51551 0.45147 0.38644 0.19424 0.18030 0.35292 0.05520 0.01179 0.10238 0.00027 0.00511 0.01160 0.00996 0.02055 0.02349 1.10442 0.88484 0.23193 0.23115 0.17123 0.76117 0.53143 0.53147 0.44542 0.37276 0.15238 0.21661 0.34794 -0.04560 -0.15266 0.31486 -0.05809 0.00546 0.01047 0.01096 0.02249 0.02305 1.10443 0.88462 0.23140 0.23853 0.16840 0.75909 0.52648 0.52752 0.42832 0.45682 0.18450 0.21016 0.35003 -0.03891 -0.01682 -0.08245 0.03836 0.00409 0.00814 0.00837 0.01697 0.02155 1.10437 0.88468 0.23150 0.23769 0.17348 0.75333 0.52264 0.52962 0.44215 0.44244 0.25313 0.16295 0.35677 0.23910 0.12131 -0.05641 0.02044 0.00463 0.00473 0.01058 0.02047 0.01872 0.27241 0.48894 0.04206 -0.01410 0.00559 0.01378 0.00620 1.10452 0.88475 0.22046 0.23608 0.16741 0.75722 0.52021 0.53321 0.42642 0.42462 0.20336 0.24821 0.32415 0.17993 -0.07248 -0.67100 -0.05039 0.00472 0.00754 0.00928 0.01822 0.01559 1.10439 0.88466 0.24266 0.22477 0.17393 0.75582 0.53191 0.51591 0.43988 0.44361 0.21082 0.20535 0.35762 -0.20734 0.01125 0.05499 0.04092 0.00392 0.00956 0.00664 0.01629 0.02202 0.27183 0.49258 0.03286 -0.01660 0.00861 0.01007 0.00597 0.27166 0.49252 0.01518 -0.05135 0.01436 0.00467 0.00584 1.10441 0.88463 0.24245 0.22810 0.16941 0.75743 0.53567 0.51889 0.43135 0.44731 0.16130 0.24980 0.34612 0.35156 0.05758 0.05879 -0.01844 0.00444 0.01160 0.00491 0.02009 0.01867 1.10444 0.88464 0.23328 0.23505 0.16842 0.75970 0.52911 0.52437 0.42581 0.46061 0.25486 0.18451 0.33838 -0.22082 0.04450 -0.14701 -0.04965 0.00518 0.00503 0.01041 0.01960 0.01951 0.27209 0.49303 0.03523 -0.02884 0.00911 0.00932 0.00637 0.27215 0.49471 0.02186 -0.05386 0.00520 0.01336 0.00589 0.27266 0.47783 0.05210 0.00920 0.01545 0.00501 0.00550 1.13264 0.85493 0.14081 0.15021 0.14111 0.61448 0.37744 0.37810 0.37137 0.42712 0.09743 0.18939 0.16252 0.39080 0.11480 0.09420 0.12881 0.02313 0.03015 0.03862 0.02532 0.03549 1.09541 0.89596 0.27854 0.25534 0.25193 0.85931 0.63657 0.60163 0.59838 0.67110 0.40935 0.38766 0.36869 -0.55061 0.02654 -0.08687 -0.03433 0.00943 0.00487 0.00955 0.00673 0.00720 1.10439 0.88478 0.23271 0.22333 0.18043 0.74324 0.54592 0.52963 0.45060 0.52047 0.34206 0.31323 0.16870 0.01833 0.00801 0.01191 -0.07077 0.01678 0.00476 0.01652 0.00577 0.01240 0.27188 0.47038 0.01958 0.01287 0.01210 0.00634 0.00337 0.27056 0.46798 0.00762 -0.01789 0.00938 0.00890 0.00329 0.26997 0.46412 -0.00501 0.01579 0.00501 0.00910 0.00807 1.10439 0.88480 0.23321 0.20420 0.19890 0.74326 0.54664 0.49474 0.48494 0.51980 0.33855 0.24939 0.23221 0.11394 0.02505 0.00380 -0.03827 0.01320 0.00356 0.01864 0.00713 0.01373 0.27067 0.46674 0.00337 -0.00426 0.00954 0.00845 0.00363 0.27236 0.47113 0.02190 0.02027 0.01222 0.00600 0.00384 0.26993 0.46518 -0.01449 0.01040 0.00485 0.00564 0.01117 0.25521 0.37029 0.12596 0.02953 0.03043 0.00968 0.00947 0.26959 0.52764 0.15996 -0.08649 0.00211 0.00380 0.00609 0.77752 1.18743 0.89449 1.08855 0.98166 1.07510 -0.15073 -0.08451 -0.08165 -0.07043 1.54276 1.54369 1.54461 0.42753 0.42567 0.42405 0.37337 0.36600 0.35526 1.01804 0.97861 0.95930 0.54941 0.49544 0.43121 0.00251 0.00252 0.00392 0.00119 0.00174 0.77750 1.18746 0.89426 1.08866 0.98200 1.07625 -0.03826 -0.04727 -0.08963 -0.06728 1.54542 1.54288 1.54247 0.42247 0.42713 0.42795 0.34794 0.37453 0.37790 0.92675 1.00018 1.01872 0.40766 0.51712 0.53929 0.00161 0.00335 0.00162 0.00265 0.00475 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 C C C C C C H C C H H C C H H H B N C H H H C H H H H H Cl Cl -0.484023 -0.090812 -0.233706 -0.113674 -0.029583 -0.478335 0.185110 0.507953 -0.049585 0.194677 0.247129 -0.586071 0.210106 0.203695 0.240690 0.162240 -0.918858 0.297634 -0.263206 0.203485 0.250169 0.232940 -0.395788 0.241854 0.192283 0.247306 0.169426 0.117288 -0.064275 -0.196071 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 62 63 64 65 66 67 68 69 70 71 O O O O O V V V V V -0.361529 -0.348411 -0.337139 -0.335208 -0.300338 -0.002511 0.029181 0.030226 0.042761 0.049777 2.094664 2.366188 1.976429 1.207358 1.303691 1.313856 0.948070 0.516873 0.134049 0.143471 1.461349643950D+03 11.0451 -5.6482 0.4369 12.4132 -124.3749 -84.1976 -114.3110 -4.2950 -5.7186 9.1737 -16.7470 23.4302 -6.6832 -4.2950 -5.7186 9.1737 141.8344 -57.7196 87.4539 33.2394 -7.7176 53.3760 17.7322 -31.8821 29.9223 -1.5350 -3064.9830 -1924.6482 -606.1412 15.3260 -237.2862 -17.0697 6.3563 -210.7877 -41.9220 -827.5815 -678.5611 -456.9812 22.8228 -57.9313 3.6137 0 -1465.7623446 5.824E-9 1.148E-5 -12.451019,17.4197909,-4.968772,-3.1932166,-4.2516051,6.820392 C01 [X(C12H14B1Cl2N1)] 4.3454784 -2.222184 0.1718744 0.000007862 0.000000759 0.000000981 0.000000393 0.000007574 0.000001551 -0.000005206 0.000008248 -0.000007905 0.000010205 0.000001167 -0.000001521 -0.000002591 -0.000002545 0.000000022 -0.000003133 -0.000003700 -0.000005170 -0.000003038 0.000000400 -0.000006266 0.000005558 -0.000014622 -0.000002145 0.000001543 -0.000000867 0.000002525 0.000001017 0.000001416 -0.000002848 -0.000000182 -0.000000516 -0.000001710 0.000003541 -0.000007476 0.000002439 -0.000004773 0.000008806 0.000001573 -0.000000722 -0.000000473 -0.000002841 0.000000029 0.000001527 -0.000000004 0.000002261 -0.000001205 0.000004717 0.000006479 0.000013168 -0.000009898 0.000063117 -0.000015466 -0.000006737 -0.000004115 -0.000010924 -0.000014733 -0.000001902 0.000001254 0.000000796 0.000000124 -0.000000179 0.000003221 0.000000654 0.000001945 0.000000844 -0.000006334 -0.000000620 0.000003788 0.000000207 0.000002117 -0.000001039 0.000002291 0.000000391 0.000000689 0.000003575 -0.000002716 0.000000208 -0.000068831 0.000016155 0.000003945 0.000007459 0.000005466 0.000013911 -0.000015582 -0.000003806 0.000013036 0.000000094 -0.000005281 0.000008571 239.8521 AuxInfo=1/0/N:19,23,12,6,9,5,13,1,4,8,2,3,17,29,30,18/E:(1,2)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.4,16.4/rA:30nC3C3C3C3C3C3HC3C3HHC3C3HHHB4N4CHHHCHHHHHClCl/rB:s1;s2;s3;s4;s1s5;s1;s3;s4;s5;s6;s9;s8s12;s9;s12;s13;s8;s2;s18;s19;s19;s19;s18;s23;s23;s23;s18;s17;s17;s17;/rC:2.6329,-1.0254,-.2639;1.2917,-.7552,-.3159;.7466,.5598,-.1631;1.7178,1.5633,.1644;3.1,1.2602,.2189;3.5612,-.0029,-.0138;2.9934,-2.0388,-.3973;-.641,.9417,-.309;1.3029,2.8894,.4408;3.792,2.0622,.4522;4.6194,-.23,.0184;-.0174,3.218,.3831;-.9611,2.2483,-.0082;2.0557,3.6269,.6974;-.3462,4.2269,.6056;-1.9939,2.5588,-.1081;-1.8234,-.0104,-.8774;.4099,-1.9306,-.4885;.5313,-2.5586,-1.8342;1.5121,-3.022,-1.9239;-.2539,-3.3068,-1.9353;.4079,-1.7832,-2.5862;.5525,-2.9278,.6126;-.2315,-3.674,.4928;1.5324,-3.3964,.5597;.4273,-2.4072,1.5593;-.5635,-1.6043,-.4032;-1.4712,-.7542,-1.7587;-2.4353,-1.1769,.5742;-3.3104,.9095,-1.5396; Gaussian 16 GINC-IRENE5483 PENASFRA cl_naphthalene_h2 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 0 239.8521 AuxInfo=1/0/N:19,23,12,6,9,5,13,1,4,8,2,3,17,29,30,18/E:(1,2)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.4,16.4/rA:30nC3C3C3C3C3C3HC3C3HHC3C3HHHB4N4CHHHCHHHHHClCl/rB:s1;s2;s3;s4;s1s5;s1;s3;s4;s5;s6;s9;s8s12;s9;s12;s13;s8;s2;s18;s19;s19;s19;s18;s23;s23;s23;s18;s17;s17;s17;/rC:2.6329,-1.0254,-.2639;1.2917,-.7552,-.3159;.7466,.5598,-.1631;1.7178,1.5633,.1644;3.1,1.2602,.2189;3.5612,-.0029,-.0138;2.9934,-2.0388,-.3973;-.641,.9417,-.309;1.3029,2.8894,.4408;3.792,2.0622,.4522;4.6194,-.23,.0184;-.0174,3.218,.3831;-.9611,2.2483,-.0082;2.0557,3.6269,.6974;-.3462,4.2269,.6056;-1.9939,2.5588,-.1081;-1.8234,-.0104,-.8774;.4099,-1.9306,-.4885;.5313,-2.5586,-1.8342;1.5121,-3.022,-1.9239;-.2539,-3.3068,-1.9353;.4079,-1.7832,-2.5862;.5525,-2.9278,.6126;-.2315,-3.674,.4928;1.5324,-3.3964,.5597;.4273,-2.4072,1.5593;-.5635,-1.6043,-.4032;-1.4712,-.7542,-1.7587;-2.4353,-1.1769,.5742;-3.3104,.9095,-1.5396; cl_naphthalene_h2 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 1 1 1 2 2 3 3 4 4 5 5 6 8 8 9 9 12 12 13 17 17 17 17 18 18 19 19 19 23 23 23 27 2 6 7 3 18 4 8 5 9 6 10 11 13 17 12 14 13 15 16 27 28 29 30 19 23 20 21 22 24 25 26 28 1.3691 1.4035 1.0839 1.4317 1.4795 1.4344 1.4466 1.4161 1.4167 1.3646 1.0847 1.0828 1.3784 1.621 1.3617 1.0847 1.4086 1.0842 1.0831 2.0863 1.2058 1.9602 1.8697 1.49 1.4924 1.0884 1.0893 1.0871 1.0889 1.0875 1.0876 1.8396 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 3 3 13 4 4 12 9 9 13 8 8 12 8 8 8 8 27 27 28 28 29 2 2 19 18 18 18 20 20 21 18 18 18 24 24 25 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 9 9 9 12 12 12 13 13 13 17 17 17 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 23 23 23 23 23 23 6 7 7 3 18 18 4 8 8 5 9 9 6 10 10 5 11 11 13 17 17 12 14 14 13 15 15 12 16 16 27 28 29 30 29 30 29 30 30 19 23 23 20 21 22 21 22 22 24 25 26 25 26 26 120.7281 120.3712 118.891 123.3784 115.5644 121.0125 114.15 126.6521 119.1978 121.3272 120.0725 118.6003 121.4316 118.2102 120.3581 118.7573 119.9289 121.2922 116.8049 125.4483 117.64 120.1019 118.6419 121.2562 119.6831 120.6566 119.6327 123.8916 118.23 117.8489 85.9027 113.9324 108.5136 114.5411 64.246 159.4938 105.3826 106.0745 107.8658 113.054 112.8229 112.1467 109.1034 108.3324 108.3524 110.4501 110.4256 110.1171 107.9336 109.7615 108.1397 110.3704 109.9361 110.6303 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 6 7 7 2 2 7 7 1 1 18 18 1 1 3 3 2 2 8 8 2 2 4 4 3 3 9 9 3 3 5 5 4 4 10 10 3 3 17 17 3 3 3 3 13 13 13 13 4 4 14 14 9 9 15 15 2 2 2 23 23 23 2 2 2 19 19 19 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 12 12 12 12 18 18 18 18 18 18 18 18 18 18 18 18 2 2 2 2 6 6 6 6 3 3 3 3 18 18 18 18 4 4 4 4 8 8 8 8 5 5 5 5 9 9 9 9 6 6 6 6 13 13 13 13 17 17 17 17 17 17 17 17 12 12 12 12 13 13 13 13 19 19 19 19 19 19 23 23 23 23 23 23 3 18 3 18 5 11 5 11 4 8 4 8 19 23 19 23 5 9 5 9 13 17 13 17 6 10 6 10 12 14 12 14 1 11 1 11 12 16 12 16 27 28 29 30 27 28 29 30 13 15 13 15 8 16 8 16 20 21 22 20 21 22 24 25 26 24 25 26 1.8531 -175.7354 -179.2934 3.118 2.0507 -179.6168 -176.8195 1.5131 -5.0586 174.7865 172.4032 -7.7518 -68.9865 59.5931 113.363 -118.0574 4.681 -175.3604 -175.1767 4.782 174.7959 -9.0668 -5.366 170.7712 -1.2082 178.7935 178.8326 -1.1658 -0.6617 179.2892 179.2981 -0.751 -2.3312 179.3599 177.6671 -0.6418 2.1051 -179.915 -174.3432 3.6368 20.2336 -35.7168 81.3269 -158.1054 -163.6583 140.3913 -102.565 18.0027 -2.7173 179.1996 177.3331 -0.75 2.0019 -175.9851 -179.8952 2.1177 68.5948 -171.1214 -51.6714 -60.3335 59.9503 179.4004 171.3301 -68.3366 52.4383 -59.6208 60.7125 -178.5126 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00103 0.00287 0.00406 0.00536 0.00878 0.01303 0.01558 0.01678 0.01863 0.01964 0.02191 0.02279 0.02397 0.02507 0.02532 0.02604 0.02720 0.02884 0.03208 0.04469 0.04473 0.05014 0.05953 0.05998 0.06090 0.06139 0.07359 0.09165 0.09953 0.11210 0.11519 0.11929 0.12169 0.12489 0.12559 0.13103 0.13155 0.13760 0.14945 0.15673 0.16097 0.16757 0.17967 0.18090 0.18272 0.18497 0.18658 0.18870 0.19633 0.19696 0.20218 0.20391 0.20710 0.22765 0.23486 0.26592 0.28098 0.30631 0.31856 0.32727 0.34298 0.35064 0.35194 0.35340 0.35441 0.35704 0.35755 0.35810 0.36129 0.36174 0.36242 0.36552 0.37031 0.38014 0.41375 0.42310 0.45204 0.50062 0.51936 0.52287 0.52753 0.78817 1.36616 10.82784 Angle between quadratic step and forces= 87.18 degrees. 1 2 0.00050858 0.00000014 0.00000009 0.00000002 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 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 2.58728 2.65226 2.04826 2.70558 2.79579 2.71061 2.73361 2.67601 2.67723 2.57880 2.04984 2.04614 2.60482 3.06316 2.57330 2.04974 2.66184 2.04884 2.04678 3.94253 2.27866 3.70428 3.53323 2.81578 2.82019 2.05682 2.05855 2.05438 2.05777 2.05504 2.05524 3.47634 2.10710 2.10087 2.07504 2.15336 2.01698 2.11207 1.99229 2.21050 2.08039 2.11756 2.09566 2.06997 2.11938 2.06316 2.10065 2.07271 2.09315 2.11695 2.03863 2.18949 2.05320 2.09617 2.07069 2.11632 2.08886 2.10585 2.08799 2.16232 2.06350 2.05685 1.49928 1.98850 1.89392 1.99912 1.12130 2.78369 1.83927 1.85135 1.88261 1.97316 1.96913 1.95733 1.90421 1.89076 1.89111 1.92772 1.92729 1.92191 1.88380 1.91570 1.88739 1.92633 1.91875 1.93086 0.03234 -3.06716 -3.12926 0.05442 0.03579 -3.13490 -3.08608 0.02641 -0.08829 3.05060 3.00900 -0.13529 -1.20404 1.04010 1.97856 -2.06049 0.08170 -3.06062 -3.05741 0.08346 3.05076 -0.15825 -0.09365 2.98052 -0.02109 3.12054 3.12122 -0.02035 -0.01155 3.12919 3.12934 -0.01311 -0.04069 3.13042 3.10088 -0.01120 0.03674 -3.14011 -3.04286 0.06347 0.35314 -0.62338 1.41942 -2.75946 -2.85638 2.45029 -1.79010 0.31421 -0.04743 3.12762 3.09505 -0.01309 0.03494 -3.07152 -3.13976 0.03696 1.19720 -2.98663 -0.90184 -1.05302 1.04633 3.13113 2.99027 -1.19270 0.91522 -1.04058 1.05963 -3.11563 0.00001 -0.00003 -0.00000 0.00007 -0.00002 0.00005 0.00009 -0.00001 -0.00001 -0.00003 0.00000 -0.00000 0.00001 0.00003 -0.00003 -0.00000 -0.00002 0.00000 -0.00000 -0.00004 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00010 0.00009 -0.00007 0.00012 -0.00005 0.00003 0.00003 -0.00006 0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00016 -0.00014 0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00003 -0.00002 -0.00002 0.00007 -0.00000 0.00003 -0.00003 -0.00004 -0.00004 0.00001 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 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00005 -0.00000 0.00003 0.00001 0.00005 -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 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-0.00004 0.00000 0.00005 -0.00000 -0.00003 0.00002 0.00019 0.00003 0.00020 0.00000 -0.00005 -0.00001 -0.00006 -0.00002 0.00006 -0.00020 -0.00012 0.00059 0.00063 0.00076 0.00079 0.00001 0.00006 -0.00007 -0.00001 -0.00011 -0.00016 -0.00003 -0.00007 0.00001 0.00001 -0.00004 -0.00004 0.00004 0.00007 0.00010 0.00012 -0.00002 0.00004 -0.00002 0.00004 0.00004 0.00003 0.00008 0.00007 -0.00006 0.00056 0.00053 0.00055 -0.00010 0.00051 0.00049 0.00051 -0.00003 0.00002 -0.00005 -0.00000 -0.00001 0.00000 -0.00006 -0.00005 -0.00006 -0.00009 -0.00006 -0.00004 -0.00007 -0.00005 0.00013 0.00017 0.00012 0.00018 0.00022 0.00017 0.00000 -0.00001 -0.00000 -0.00001 0.00003 0.00000 -0.00005 -0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00008 0.00001 -0.00001 -0.00001 0.00001 -0.00000 -0.00072 0.00000 0.00006 -0.00007 0.00004 0.00001 -0.00001 -0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00205 -0.00000 -0.00002 0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00004 0.00003 -0.00001 -0.00003 0.00004 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00002 -0.00004 0.00002 0.00001 0.00001 -0.00002 0.00002 -0.00001 -0.00001 -0.00004 0.00000 0.00003 0.00014 -0.00013 0.00006 0.00003 0.00051 -0.00022 0.00001 0.00006 -0.00004 0.00006 -0.00007 0.00003 0.00002 -0.00002 -0.00004 -0.00003 0.00001 0.00005 0.00001 -0.00004 0.00000 0.00005 -0.00000 -0.00003 0.00002 0.00019 0.00003 0.00020 0.00000 -0.00005 -0.00001 -0.00006 -0.00002 0.00006 -0.00020 -0.00012 0.00059 0.00063 0.00076 0.00079 0.00001 0.00006 -0.00007 -0.00001 -0.00011 -0.00016 -0.00003 -0.00007 0.00001 0.00001 -0.00004 -0.00004 0.00004 0.00007 0.00010 0.00012 -0.00002 0.00004 -0.00002 0.00004 0.00004 0.00003 0.00008 0.00007 -0.00006 0.00056 0.00053 0.00055 -0.00010 0.00051 0.00049 0.00051 -0.00003 0.00002 -0.00005 -0.00000 -0.00001 0.00000 -0.00006 -0.00005 -0.00006 -0.00009 -0.00006 -0.00004 -0.00007 -0.00005 0.00013 0.00017 0.00012 0.00018 0.00022 0.00017 2.58729 2.65225 2.04825 2.70557 2.79582 2.71061 2.73356 2.67600 2.67722 2.57880 2.04984 2.04614 2.60483 3.06309 2.57331 2.04973 2.66183 2.04884 2.04678 3.94181 2.27866 3.70434 3.53316 2.81582 2.82020 2.05681 2.05854 2.05439 2.05777 2.05505 2.05524 3.47429 2.10710 2.10086 2.07506 2.15335 2.01697 2.11208 1.99231 2.21045 2.08042 2.11755 2.09563 2.07001 2.11938 2.06315 2.10065 2.07272 2.09315 2.11694 2.03865 2.18945 2.05322 2.09618 2.07071 2.11630 2.08888 2.10585 2.08797 2.16228 2.06351 2.05689 1.49942 1.98837 1.89398 1.99915 1.12181 2.78347 1.83929 1.85141 1.88258 1.97322 1.96906 1.95736 1.90424 1.89073 1.89107 1.92769 1.92730 1.92196 1.88381 1.91566 1.88740 1.92637 1.91874 1.93084 0.03236 -3.06698 -3.12923 0.05462 0.03579 -3.13495 -3.08609 0.02635 -0.08831 3.05066 3.00880 -0.13541 -1.20345 1.04072 1.97932 -2.05970 0.08170 -3.06056 -3.05748 0.08345 3.05065 -0.15840 -0.09368 2.98045 -0.02107 3.12055 3.12118 -0.02039 -0.01150 3.12925 3.12944 -0.01299 -0.04070 3.13046 3.10086 -0.01117 0.03678 -3.14008 -3.04278 0.06354 0.35308 -0.62282 1.41996 -2.75891 -2.85648 2.45080 -1.78961 0.31471 -0.04746 3.12764 3.09499 -0.01309 0.03493 -3.07152 -3.13983 0.03691 1.19715 -2.98672 -0.90190 -1.05306 1.04626 3.13108 2.99040 -1.19253 0.91534 -1.04040 1.05985 -3.11546 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000161 0.000030 0.001702 0.000509 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.732858e-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 6 8 8 9 9 12 12 13 17 17 17 17 18 18 19 19 19 23 23 23 27 2 6 7 3 18 4 8 5 9 6 10 11 13 17 12 14 13 15 16 27 28 29 30 19 23 20 21 22 24 25 26 28 1.3691 1.4035 1.0839 1.4317 1.4795 1.4344 1.4466 1.4161 1.4167 1.3646 1.0847 1.0828 1.3784 1.621 1.3617 1.0847 1.4086 1.0842 1.0831 2.0863 1.2058 1.9602 1.8697 1.49 1.4924 1.0884 1.0893 1.0871 1.0889 1.0875 1.0876 1.8396 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 3 3 13 4 4 12 9 9 13 8 8 12 8 8 8 8 27 27 28 28 29 2 2 19 18 18 18 20 20 21 18 18 18 24 24 25 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 9 9 9 12 12 12 13 13 13 17 17 17 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 23 23 23 23 23 23 6 7 7 3 18 18 4 8 8 5 9 9 6 10 10 5 11 11 13 17 17 12 14 14 13 15 15 12 16 16 27 28 29 30 29 30 29 30 30 19 23 23 20 21 22 21 22 22 24 25 26 25 26 26 120.7281 120.3712 118.891 123.3784 115.5644 121.0125 114.15 126.6521 119.1978 121.3272 120.0725 118.6003 121.4316 118.2102 120.3581 118.7573 119.9289 121.2922 116.8049 125.4483 117.64 120.1019 118.6419 121.2562 119.6831 120.6566 119.6327 123.8916 118.23 117.8489 85.9027 113.9324 108.5136 114.5411 64.246 159.4938 105.3826 106.0745 107.8658 113.054 112.8229 112.1467 109.1034 108.3324 108.3524 110.4501 110.4256 110.1171 107.9336 109.7615 108.1397 110.3704 109.9361 110.6303 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 7 7 2 2 7 7 1 1 18 18 1 1 3 3 2 2 8 8 2 2 4 4 3 3 9 9 3 3 5 5 4 4 10 10 3 3 17 17 3 3 3 3 13 13 13 13 4 4 14 14 9 9 15 15 2 2 2 23 23 23 2 2 2 19 19 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 12 12 12 12 18 18 18 18 18 18 18 18 18 18 18 2 2 2 2 6 6 6 6 3 3 3 3 18 18 18 18 4 4 4 4 8 8 8 8 5 5 5 5 9 9 9 9 6 6 6 6 13 13 13 13 17 17 17 17 17 17 17 17 12 12 12 12 13 13 13 13 19 19 19 19 19 19 23 23 23 23 23 3 18 3 18 5 11 5 11 4 8 4 8 19 23 19 23 5 9 5 9 13 17 13 17 6 10 6 10 12 14 12 14 1 11 1 11 12 16 12 16 27 28 29 30 27 28 29 30 13 15 13 15 8 16 8 16 20 21 22 20 21 22 24 25 26 24 25 1.8531 -175.7354 -179.2934 3.118 2.0507 -179.6168 -176.8195 1.5131 -5.0586 174.7865 172.4032 -7.7518 -68.9865 59.5931 113.363 -118.0574 4.681 -175.3604 -175.1767 4.782 174.7959 -9.0668 -5.366 170.7712 -1.2082 178.7935 178.8326 -1.1658 -0.6617 179.2892 179.2981 -0.751 -2.3312 179.3599 177.6671 -0.6418 2.1051 -179.915 -174.3432 3.6368 20.2336 -35.7168 81.3269 -158.1054 -163.6583 140.3913 -102.565 18.0027 -2.7173 179.1996 177.3331 -0.75 2.0019 -175.9851 -179.8952 2.1177 68.5948 -171.1214 -51.6714 -60.3335 59.9503 179.4004 171.3301 -68.3366 52.4383 -59.6208 60.7125 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1.369131 0.000000 2.466022 1.431729 0.000000 2.778864 2.405773 1.434393 0.000000 2.382225 2.760018 2.484944 1.416085 0.000000 1.403516 2.410002 2.874250 2.425491 1.364640 0.000000 1.083891 2.133061 3.443244 3.862372 3.357757 2.148174 0.000000 3.819704 2.571981 1.446565 2.484845 3.791463 4.317232 4.701094 0.000000 4.194171 3.722372 2.470061 1.416728 2.435805 3.697591 5.277090 2.852108 0.000000 3.374856 3.844420 3.451163 2.152708 1.084727 2.129585 4.263595 4.635380 2.622978 0.000000 2.158396 3.385485 3.956751 3.414203 2.137656 1.082773 2.467563 5.399316 4.572589 2.475305 0.000000 5.044674 4.241317 2.819203 2.407609 3.684796 4.830938 6.108010 2.459575 1.361733 3.981415 5.789771 0.000000 4.868149 3.767054 2.406437 2.770423 4.185687 5.051640 5.845367 1.378412 2.395442 4.778936 6.106111 1.408586 0.000000 4.785498 4.562195 3.444045 2.157965 2.630746 3.993467 5.846211 3.936445 1.084676 2.350094 4.680737 2.136260 3.391098 0.000000 6.100596 5.324784 3.902882 3.398429 4.563638 5.791590 7.170612 3.422847 2.129647 4.672646 6.698195 1.084198 2.160972 2.477393 0.000000 5.854725 4.671294 3.392499 3.852510 5.266956 6.118056 6.789295 2.117907 3.358482 5.834133 7.178404 2.140708 1.083109 4.264877 2.450920 0.000000 4.611400 3.251730 2.727616 4.012670 5.201485 5.453425 5.248434 1.620956 4.463170 6.131550 6.508488 3.908082 2.569165 5.545917 4.726092 2.687288 0.000000 2.410712 1.479469 2.534043 3.787349 4.232943 3.724550 2.587324 3.063802 4.989327 5.316584 4.568274 5.239307 4.424175 5.916156 6.299483 5.106621 2.970884 0.000000 3.038643 2.477018 3.544478 4.732024 5.039465 4.361864 2.897673 3.994106 5.954134 6.100145 5.056397 6.211819 5.354208 6.855155 7.263984 5.961861 3.599086 1.490049 0.000000 2.828171 2.787942 4.063974 5.042662 5.044828 4.118582 2.343369 4.791138 6.370293 6.057534 4.606914 6.826379 6.128816 7.167634 7.899252 6.836256 4.614134 2.113400 1.088423 0.000000 4.041311 3.394401 4.369488 5.658115 6.061886 5.400307 3.810228 4.565617 6.816358 7.134160 6.085483 6.928526 5.922247 7.768013 7.951205 6.385274 3.801179 2.104275 1.089339 1.788810 0.000000 3.304215 2.644223 3.387547 4.525519 4.937369 4.441821 3.397190 3.702843 5.638864 5.955756 5.189683 5.831776 4.977229 6.539577 6.846686 5.546393 3.322852 2.102896 1.087131 1.786732 1.784135 0.000000 2.952255 2.475656 3.578164 4.661443 4.917744 4.242713 2.787174 4.152974 5.867952 5.951556 4.916498 6.176458 5.428489 6.725459 7.210963 6.091501 4.046795 1.492381 2.474679 2.713627 2.699222 3.400518 0.000000 3.973984 3.390202 4.394585 5.597949 5.959865 5.302719 3.723676 4.702731 6.740602 7.006766 5.968090 6.896238 5.988094 7.653576 7.902592 6.505017 4.223044 2.100890 2.690924 3.050465 2.455764 3.669333 1.088927 0.000000 2.740668 2.792946 4.097788 4.978886 4.925169 3.995168 2.212115 4.929275 6.291127 5.908823 4.455264 6.795833 6.196979 7.044151 7.851506 6.953061 4.979145 2.123030 2.726762 2.511786 3.069849 3.709940 1.087479 1.786833 0.000000 3.177773 2.644363 3.445587 4.401828 4.731783 4.251762 3.247909 3.980832 5.483784 5.702896 4.968835 5.764038 5.104736 6.309180 6.746818 5.770906 4.092420 2.102547 3.398496 3.699649 3.672236 4.192212 1.087588 1.782201 1.788546 0.000000 3.251414 2.042146 2.541113 3.944607 4.691826 4.441824 3.583350 2.548897 4.938509 5.757214 5.378623 4.916386 3.893095 5.952898 5.921776 4.411804 2.086299 1.030226 2.038975 2.937821 2.311279 2.396102 2.007271 2.279672 2.920932 2.340430 0.000000 4.376326 3.117000 3.031729 4.386260 5.372612 5.379146 4.841126 2.380601 5.080346 6.365733 6.366274 4.741312 3.512785 6.137297 5.627382 3.738159 1.205813 2.556616 2.696615 3.751051 2.833540 2.296685 3.800457 3.889942 4.623675 4.164861 1.839600 0.000000 5.139221 3.854905 3.699188 4.992442 6.058424 6.138590 5.581818 2.913389 5.525086 7.020384 7.139650 5.019782 3.774195 6.577326 5.793694 3.823061 1.960222 3.129253 4.063257 5.022563 3.948700 4.294074 3.463191 3.331500 4.546273 3.267745 2.154338 2.559383 0.000000 6.379162 5.044580 4.298340 5.349157 6.656416 7.097851 7.052269 2.939539 5.396700 7.465915 8.161346 4.457608 3.107541 6.417443 4.938998 2.550018 1.869706 4.797038 5.183908 6.233802 5.222635 4.708665 5.854808 5.883784 6.811784 5.879942 3.893023 2.489634 3.096296 0.000000 0.5458743 0.3880181 0.2601202 2 -1465.76234464 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111111111 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 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 2.81D-14 1.08D-09 XBig12= 1.22D+02 4.41D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 2.81D-14 1.08D-09 XBig12= 1.18D+01 3.55D-01. 90 vectors produced by pass 2 Test12= 2.81D-14 1.08D-09 XBig12= 3.81D-01 1.29D-01. 90 vectors produced by pass 3 Test12= 2.81D-14 1.08D-09 XBig12= 4.60D-03 8.98D-03. 90 vectors produced by pass 4 Test12= 2.81D-14 1.08D-09 XBig12= 4.33D-05 6.00D-04. 90 vectors produced by pass 5 Test12= 2.81D-14 1.08D-09 XBig12= 3.81D-07 4.85D-05. 90 vectors produced by pass 6 Test12= 2.81D-14 1.08D-09 XBig12= 3.00D-09 3.65D-06. 41 vectors produced by pass 7 Test12= 2.81D-14 1.08D-09 XBig12= 2.03D-11 2.73D-07. 3 vectors produced by pass 8 Test12= 2.81D-14 1.08D-09 XBig12= 1.21D-13 2.33D-08. 3 vectors produced by pass 9 Test12= 2.81D-14 1.08D-09 XBig12= 7.53D-16 1.75D-09. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 677 with 93 vectors. Isotropic polarizability for W= 0.000000 219.24 Bohr**3. 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0.00609 0.77752 1.18743 0.89449 1.08855 0.98166 1.07510 -0.15073 -0.08451 -0.08165 -0.07043 1.54276 1.54369 1.54461 0.42753 0.42567 0.42405 0.37337 0.36600 0.35526 1.01804 0.97861 0.95930 0.54941 0.49544 0.43121 0.00251 0.00252 0.00392 0.00119 0.00174 0.77750 1.18746 0.89426 1.08866 0.98200 1.07625 -0.03826 -0.04727 -0.08963 -0.06728 1.54542 1.54288 1.54247 0.42247 0.42713 0.42795 0.34794 0.37453 0.37790 0.92675 1.00018 1.01872 0.40766 0.51712 0.53929 0.00161 0.00335 0.00162 0.00265 0.00475 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 C C C C C C H C C H H C C H H H B N C H H H C H H H H H Cl Cl -0.484023 -0.090812 -0.233706 -0.113674 -0.029583 -0.478335 0.185110 0.507953 -0.049585 0.194677 0.247129 -0.586071 0.210106 0.203695 0.240690 0.162240 -0.918858 0.297634 -0.263206 0.203485 0.250169 0.232940 -0.395788 0.241854 0.192283 0.247306 0.169426 0.117288 -0.064275 -0.196071 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 8 9 12 13 17 18 19 23 29 30 C C C C C C C C C C B N C C Cl Cl -0.298913 -0.090812 -0.233706 -0.113674 0.165094 -0.231205 0.507953 0.154110 -0.345380 0.372346 -0.801570 0.467060 0.423388 0.285656 -0.064275 -0.196071 0.00000 262.127 -14.446 249.724 11.041 12.919 145.872 244.538 -17.569 237.169 6.281 11.776 153.723 -9.9740 0.0007 0.0014 0.0016 6.1641 11.0129 20.5090 62.2672 102.0270 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.5322 62.1689 102.0103 109.4689 158.8766 161.7075 185.2967 191.8299 210.5264 229.4330 268.3930 276.7510 284.6159 311.2178 360.3259 433.8112 473.3894 484.8724 490.5225 514.4947 543.3648 552.7496 580.6751 642.6422 669.2756 686.1856 722.1022 782.8283 795.8501 800.6417 806.4902 854.7238 904.3283 933.9397 961.9543 982.0442 1010.2833 1023.5420 1030.9260 1035.4286 1049.7663 1059.5199 1120.9208 1127.5684 1170.1899 1182.6474 1186.7101 1195.1166 1210.5498 1234.8371 1259.5436 1272.4745 1286.5332 1361.0168 1365.7127 1383.8647 1410.0697 1454.4737 1464.8915 1483.3009 1485.0933 1492.3921 1501.5111 1503.1013 1511.3198 1524.5498 1570.7448 1649.5955 1671.2084 1702.7226 2514.4241 3086.8331 3091.7824 3184.8573 3187.9557 3190.8885 3193.9695 3199.6607 3202.2440 3204.4915 3206.2870 3216.9376 3223.5477 3302.5894 4.8892 8.2535 3.0979 5.3520 5.3318 5.2238 3.0691 7.0048 3.0707 1.2999 2.3456 5.0336 1.6771 3.5847 3.6413 3.3518 4.4859 3.5434 4.3039 6.0991 5.2173 5.0329 4.4445 4.1923 3.3361 3.7577 6.8434 1.4591 2.8958 2.1367 4.5880 2.7123 3.7237 1.4235 1.3807 2.6587 1.3437 1.4185 1.8975 2.0858 1.2184 1.8801 2.6088 1.8477 1.2551 1.3130 1.4463 1.7586 1.3438 1.6894 1.8153 1.9596 2.1188 1.5540 2.1971 2.7664 3.0453 1.1495 1.6589 1.1261 1.0782 1.0446 2.0362 1.3991 1.0629 1.3391 3.4720 6.8330 5.1352 5.7487 1.0861 1.0318 1.0315 1.1074 1.0869 1.1064 1.0893 1.1012 1.1070 1.0940 1.0991 1.0949 1.0981 1.0778 0.0007 0.0188 0.0190 0.0378 0.0793 0.0805 0.0621 0.1519 0.0802 0.0403 0.0996 0.2271 0.0800 0.2046 0.2785 0.3716 0.5923 0.4908 0.6101 0.9512 0.9076 0.9060 0.8829 1.0201 0.8804 1.0425 2.1024 0.5268 1.0806 0.8070 1.7582 1.1675 1.7942 0.7315 0.7528 1.5107 0.8081 0.8756 1.1882 1.3176 0.7911 1.2435 1.9312 1.3841 1.0126 1.0820 1.2001 1.4799 1.1603 1.5177 1.6968 1.8694 2.0662 1.6960 2.4144 3.1214 3.5675 1.4327 2.0974 1.4598 1.4010 1.3708 2.7047 1.8623 1.4305 1.8338 5.0471 10.9551 8.4502 9.8199 4.0457 5.7926 5.8095 6.6183 6.5082 6.6374 6.5471 6.6422 6.6883 6.6188 6.6572 6.6757 6.7228 6.9260 4.7867 2.0404 1.4127 1.9821 17.3347 7.0562 4.2156 6.2949 5.5639 0.7808 5.4448 3.7940 0.9975 2.3296 3.2637 5.4593 37.6329 4.1579 5.1776 55.2759 21.1457 34.7494 8.6700 8.6943 6.4111 22.1037 119.8329 10.7314 12.6155 72.3771 7.8429 31.3228 12.3152 2.8479 3.9132 24.7484 0.5011 9.9907 25.5502 13.3420 6.9656 105.9875 43.5652 12.8522 97.5338 46.0639 13.8153 6.0370 8.3389 10.5850 1.8348 17.8711 1.0207 35.6418 27.6013 15.2828 14.2830 8.4159 5.9308 4.0901 2.4320 16.3635 11.9707 22.7302 20.1530 36.9627 13.9371 0.9341 4.9040 0.9894 194.9559 10.3903 11.8840 10.1372 2.3669 9.0421 3.4671 5.7767 1.2851 16.4575 13.0363 15.0833 15.4040 695.7890 -0.01 -0.03 0.14 -0.00 -0.01 0.03 -0.00 -0.00 -0.01 -0.00 -0.01 0.01 -0.01 -0.03 0.12 -0.01 -0.04 0.20 -0.01 -0.04 0.18 0.01 0.01 -0.07 0.01 0.01 -0.07 -0.02 -0.03 0.14 -0.02 -0.06 0.30 0.02 0.04 -0.17 0.02 0.03 -0.15 0.01 0.01 -0.06 0.02 0.05 -0.23 0.03 0.04 -0.19 -0.02 -0.02 0.03 0.00 0.01 -0.11 0.08 0.13 -0.16 0.10 0.18 -0.17 0.11 0.11 -0.26 0.07 0.20 -0.09 -0.07 -0.09 -0.19 -0.09 -0.05 -0.28 -0.09 -0.13 -0.20 -0.08 -0.17 -0.15 0.01 0.01 -0.15 -0.07 -0.06 0.04 0.06 0.06 0.12 -0.06 -0.06 0.06 0.02 0.02 -0.14 0.02 0.00 -0.11 0.00 -0.02 -0.02 -0.02 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