Gaussian 16 GINC-IRENE4179 PENASFRA no2_benzopiperidine AS64L-G16RevC.02 5-Jun-2023 Gaussian 16 7-Dec-2021 AS64L-G16RevC.02 RwB97XD GenECP FOpt # opt freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regular,orbitals=20,nbo) optcyc=300 scfcyc=300 248.9464 0 1 AuxInfo=1/0/N:16,1,6,14,15,2,5,12,13,3,4,11,23,28,29,31,33,30,32/E:(4,5)(8,9)(14,15)(16,17,18,19)/CRV:2.3,3.3,6.3,7.3,10.3,11.3,16.1,17.1,18.1,19.1/rA:33nC3C3C3C3C3C3HHHHBCCCCCHHHHHHNHHHHNNO1O1O1O1/rB:s1;s2;s3;s4;s1s5;s1;s2;s5;s6;s3;;;s12;s13;s14s15;s14;s14;s15;s15;s16;s16;s4s12s13;s13;s13;s12;s12;s11;s11;s29;s28;s29;s28;/rC:-.6027,.9557,.7062;.7766,1.0614,.7853;1.4691,2.1754,.2867;.7255,3.2475,-.2704;-.6672,3.1198,-.3625;-1.3168,1.9893,.1126;-1.1114,.0794,1.0891;1.3458,.2465,1.2189;-1.2568,3.9229,-.7849;-2.3971,1.9282,.0341;3.0063,2.0524,.2468;.6672,5.2607,-1.6619;2.0947,5.1822,.2903;1.6457,6.1912,-2.3742;3.1183,6.1092,-.3508;2.4458,7.0227,-1.3739;1.0875,6.8381,-3.0573;2.328,5.5842,-2.9788;3.6079,6.6974,.4308;3.8849,5.5004,-.8393;3.1891,7.6349,-1.8918;1.7692,7.7132,-.8539;1.3783,4.4016,-.7239;2.5788,4.5094,.9958;1.3666,5.7814,.867;-.1008,5.8671,-1.1473;.1579,4.632,-2.395;3.729,.8744,1.0125;3.9832,2.9894,-.5681;4.3456,4.0715,-.0892;4.481,.1068,.3986;4.426,2.6068,-1.7958;3.5248,.704,2.3462; /ccc/products/gaussian-16-C.02/system/default/g16/g16 Output=no2_benzopiperidine.log nprocshared=128 mem=30GB chk=no2_benzopiperidine.chk # opt freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regula 1/6=300,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=2201,71=1,72=13,74=-58/1,2,3 4//1 5/5=2,7=300,38=5,53=13/2 6/28=1,40=1,96=20/1,7 7/30=1/1,2,3,16 1/6=300,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,70=2205,71=1,72=13,74=-58,82=7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=300,38=5,53=13/2 7/30=1/1,2,3,16 1/6=300,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/19=2,28=1,40=1,96=20/1,7 99/9=1/99 no2_benzopiperidine Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 1 2 2 3 3 4 4 5 5 6 11 11 12 12 12 12 13 13 13 13 14 14 14 15 15 15 16 16 28 28 29 29 2 6 7 3 8 4 11 5 23 6 9 10 28 29 14 23 26 27 15 23 24 25 16 17 18 16 19 20 21 22 31 33 30 32 1.3856 1.3894 1.0833 1.4033 1.0845 1.4187 1.5426 1.4016 1.4013 1.3877 1.0821 1.0849 1.58 1.58 1.5266 1.4573 1.1056 1.0917 1.5224 1.4667 1.0885 1.1053 1.5272 1.0939 1.0952 1.5276 1.0939 1.0941 1.0933 1.0977 1.2376 1.36 1.2376 1.36 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 3 3 28 14 14 14 23 23 26 15 15 15 23 23 24 12 12 12 16 16 17 13 13 13 16 16 19 14 14 14 15 15 21 4 4 12 11 11 31 11 11 30 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 23 23 23 28 28 28 29 29 29 6 7 7 3 8 8 4 11 11 5 23 23 6 9 9 5 10 10 28 29 29 23 26 27 26 27 27 23 24 25 24 25 25 16 17 18 17 18 18 16 19 20 19 20 20 15 21 22 21 22 22 12 13 13 31 33 33 30 32 32 118.6372 120.5956 120.7633 122.1057 119.2134 118.6553 118.7363 115.9544 124.9175 118.5412 120.3477 121.1099 121.1195 119.9649 118.8938 120.7802 120.0513 119.1568 120.1812 125.6068 114.1567 110.2958 109.1491 109.6754 111.2679 108.6833 107.7214 111.1816 110.5057 109.4202 109.6579 109.122 106.8454 111.229 108.9516 108.6109 110.7504 109.6874 107.5122 110.4969 109.1161 108.6778 110.7362 110.0113 107.7326 110.1024 110.5364 109.2652 110.6543 109.282 106.9312 117.8062 116.241 111.693 120.0 120.0 120.0 120.0 120.0 120.0 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 6 6 7 7 2 2 7 7 1 1 8 8 2 2 11 11 2 2 4 4 3 3 23 23 3 3 5 5 4 4 9 9 3 3 29 29 3 3 28 28 23 23 23 26 26 26 27 27 27 14 14 26 26 27 27 23 23 23 24 24 24 25 25 25 15 15 24 24 25 25 12 12 12 17 17 17 18 18 18 13 13 13 19 19 19 20 20 20 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 11 11 11 11 5 5 5 5 23 23 23 23 6 6 6 6 28 28 28 28 29 29 29 29 14 14 14 14 14 14 14 14 14 23 23 23 23 23 23 15 15 15 15 15 15 15 15 15 23 23 23 23 23 23 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 3 8 3 8 5 10 5 10 4 11 4 11 5 23 5 23 28 29 28 29 6 9 6 9 12 13 12 13 1 10 1 10 31 33 31 33 30 32 30 32 16 17 18 16 17 18 16 17 18 4 13 4 13 4 13 16 19 20 16 19 20 16 19 20 4 12 4 12 4 12 15 21 22 15 21 22 15 21 22 14 21 22 14 21 22 14 21 22 0.0133 -178.1201 179.2995 1.1661 -1.5502 179.7004 179.1648 0.4154 2.3966 -170.7737 -179.46 7.3697 -3.243 177.1578 169.2643 -10.3349 -12.657 164.4779 174.6489 -8.2163 1.804 -179.9122 -178.6 -0.3162 160.2333 -63.2252 -19.3554 117.1861 0.6267 179.3871 -177.6751 1.0853 123.7962 -56.2038 -53.651 126.349 83.5525 -96.4475 -99.1618 80.8382 -56.5536 -178.9154 64.2547 65.9812 -56.3805 -173.2105 -176.2206 61.4177 -55.4123 -162.1639 59.4391 76.5539 -61.8431 -41.8985 179.7046 56.1631 178.1429 -64.6352 178.1759 -59.8442 57.3777 -64.4426 57.5373 174.7592 161.0765 -59.8264 38.5725 177.6697 -78.1423 60.9549 53.6159 176.1775 -66.4118 174.9318 -62.5066 54.9041 -66.5576 56.004 173.4147 -53.0861 -175.5783 66.9314 -174.1076 63.4002 -54.09 66.9141 -55.578 -173.0683 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 Berny optimization. local minimum Step number 19 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00189 0.00459 0.00634 0.00651 0.00858 0.01143 0.01558 0.01711 0.01901 0.02011 0.02147 0.02188 0.02230 0.02250 0.02261 0.02315 0.02476 0.02607 0.02943 0.03126 0.04145 0.04461 0.04590 0.04971 0.05061 0.05676 0.06042 0.06197 0.06403 0.06830 0.07853 0.07898 0.08020 0.08191 0.08788 0.09072 0.09260 0.09391 0.09662 0.12000 0.12590 0.15596 0.15728 0.15984 0.16025 0.16120 0.16310 0.18704 0.20594 0.21652 0.21883 0.22187 0.23672 0.24580 0.24886 0.25211 0.25726 0.26329 0.27591 0.28085 0.28504 0.28805 0.28849 0.29972 0.30344 0.33071 0.33173 0.33944 0.34220 0.34361 0.34372 0.34383 0.34434 0.34620 0.35110 0.35231 0.35410 0.35592 0.35629 0.35977 0.36655 0.40585 0.42082 0.43738 0.46164 0.47013 0.47805 0.48577 0.54698 0.64362 0.88282 0.89650 1.00960 -1.73090083e-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 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 2.60543 2.63600 2.04583 2.66973 2.04966 2.68647 2.82811 2.64403 2.63745 2.61942 2.04404 2.04962 2.89542 2.89121 2.87965 2.76471 2.08581 2.06291 2.87822 2.79245 2.06067 2.08523 2.88415 2.06619 2.06927 2.88471 2.06647 2.06499 2.06520 2.07416 2.30081 2.30101 2.30336 2.29670 2.07508 2.10383 2.10406 2.11280 2.07851 2.09071 2.08310 2.05234 2.12669 2.06753 2.07656 2.13907 2.10235 2.09863 2.08127 2.11965 2.08685 2.07631 2.12903 2.22181 1.92767 1.92749 1.90030 1.92537 1.93485 1.88970 1.88581 1.94951 1.92619 1.91288 1.90487 1.89607 1.87246 1.93001 1.89858 1.90136 1.93627 1.91936 1.87711 1.94278 1.89098 1.90459 1.93569 1.91437 1.87383 1.91659 1.93091 1.90747 1.92561 1.91486 1.86774 2.03402 2.00902 1.95476 2.06670 2.02751 2.18896 2.04799 2.04520 2.18851 0.00265 -3.08706 3.12195 0.03224 -0.04525 3.12616 3.11864 0.00686 0.08064 -2.84609 -3.11320 0.24326 -0.12082 3.01419 2.79643 -0.35175 -0.33184 2.69580 3.03032 -0.22522 0.08059 -3.10764 -3.05417 0.04079 2.73836 -1.20356 -0.41011 1.93116 0.00252 3.11448 -3.09290 0.01906 1.55745 -1.57810 -1.48746 1.66017 1.98919 -1.20774 -1.25551 1.83074 -1.02037 3.13234 1.09093 1.10786 -1.02262 -3.06402 -3.10869 1.04402 -0.99738 -2.89244 1.02567 1.28301 -1.08206 -0.78272 3.13539 0.93745 3.07030 -1.17785 3.05992 -1.09041 0.94462 -1.16480 0.96805 3.00309 2.91762 -0.98874 0.78287 -3.12349 -1.25352 1.12331 0.97004 3.09973 -1.13124 3.07824 -1.07526 0.97695 -1.13054 0.99914 3.05136 -0.92918 -3.06202 1.16762 -3.03596 1.11439 -0.93916 1.18039 -0.95244 -3.00599 -0.00002 0.00002 -0.00000 0.00000 0.00000 0.00004 -0.00002 0.00002 -0.00003 -0.00002 0.00000 -0.00000 -0.00001 -0.00003 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00003 -0.00005 -0.00011 -0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00003 0.00005 -0.00002 0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00004 -0.00003 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00002 -0.00000 0.00005 -0.00004 -0.00000 0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 0.00001 -0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00001 0.00002 0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00002 -0.00003 0.00011 0.00002 -0.00001 0.00000 0.00001 -0.00002 -0.00000 0.00002 0.00000 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 -0.00008 0.00005 -0.00014 0.00008 0.00001 0.00001 -0.00002 -0.00000 -0.00001 0.00002 -0.00001 -0.00002 0.00005 0.00002 -0.00003 0.00001 0.00000 0.00001 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0.00004 -0.00000 -0.00005 0.00002 -0.00003 -0.00009 -0.00002 -0.00006 0.00043 0.00012 0.00050 0.00019 0.00047 0.00016 0.00007 0.00005 0.00008 0.00004 0.00002 0.00005 0.00007 0.00005 0.00008 -0.00004 -0.00006 -0.00007 -0.00005 -0.00007 -0.00008 -0.00003 -0.00005 -0.00006 2.60541 2.63602 2.04583 2.66974 2.04966 2.68649 2.82805 2.64403 2.63745 2.61941 2.04404 2.04962 2.89543 2.89113 2.87964 2.76474 2.08581 2.06291 2.87821 2.79246 2.06068 2.08523 2.88415 2.06618 2.06928 2.88470 2.06647 2.06500 2.06520 2.07417 2.30072 2.30102 2.30316 2.29678 2.07507 2.10383 2.10407 2.11279 2.07848 2.09075 2.08312 2.05244 2.12659 2.06750 2.07659 2.13908 2.10236 2.09865 2.08125 2.11966 2.08686 2.07629 2.12895 2.22203 1.92752 1.92753 1.90026 1.92541 1.93485 1.88966 1.88580 1.94953 1.92612 1.91288 1.90488 1.89611 1.87246 1.92998 1.89854 1.90138 1.93633 1.91935 1.87711 1.94283 1.89093 1.90460 1.93575 1.91431 1.87381 1.91653 1.93096 1.90746 1.92560 1.91488 1.86775 2.03390 2.00894 1.95472 2.06722 2.02699 2.18896 2.04874 2.04443 2.18853 0.00277 -3.08689 3.12202 0.03236 -0.04528 3.12610 3.11867 0.00686 0.08055 -2.84627 -3.11334 0.24303 -0.12085 3.01428 2.79652 -0.35154 -0.33165 2.69592 3.03040 -0.22521 0.08071 -3.10757 -3.05417 0.04073 2.73834 -1.20386 -0.41000 1.93099 0.00242 3.11441 -3.09295 0.01904 1.55642 -1.57907 -1.48846 1.65923 1.98902 -1.20795 -1.25574 1.83047 -1.02047 3.13221 1.09082 1.10777 -1.02274 -3.06413 -3.10880 1.04388 -0.99750 -2.89276 1.02565 1.28271 -1.08207 -0.78299 3.13542 0.93742 3.07034 -1.17785 3.05987 -1.09039 0.94460 -1.16489 0.96803 3.00302 2.91805 -0.98862 0.78337 -3.12330 -1.25305 1.12346 0.97011 3.09977 -1.13116 3.07828 -1.07525 0.97700 -1.13047 0.99919 3.05144 -0.92922 -3.06207 1.16755 -3.03602 1.11432 -0.93925 1.18036 -0.95249 -3.00605 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000111 0.000014 0.001499 0.000361 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.652319e-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 R33 R34 1 1 1 2 2 3 3 4 4 5 5 6 11 11 12 12 12 12 13 13 13 13 14 14 14 15 15 15 16 16 28 28 29 29 2 6 7 3 8 4 11 5 23 6 9 10 28 29 14 23 26 27 15 23 24 25 16 17 18 16 19 20 21 22 31 33 30 32 1.3787 1.3949 1.0826 1.4128 1.0846 1.4216 1.4966 1.3992 1.3957 1.3861 1.0817 1.0846 1.5322 1.53 1.5238 1.463 1.1038 1.0916 1.5231 1.4777 1.0905 1.1035 1.5262 1.0934 1.095 1.5265 1.0935 1.0927 1.0929 1.0976 1.2175 1.2176 1.2189 1.2154 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 3 3 28 14 14 14 23 23 26 15 15 15 23 23 24 12 12 12 16 16 17 13 13 13 16 16 19 14 14 14 15 15 21 4 4 12 11 11 31 11 11 30 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 23 23 23 28 28 28 29 29 29 6 7 7 3 8 8 4 11 11 5 23 23 6 9 9 5 10 10 28 29 29 23 26 27 26 27 27 23 24 25 24 25 25 16 17 18 17 18 18 16 19 20 19 20 20 15 21 22 21 22 22 12 13 13 31 33 33 30 32 32 118.8931 120.5407 120.5537 121.0545 119.0898 119.7891 119.3527 117.5905 121.8506 118.4607 118.9784 122.5598 120.4558 120.2429 119.2482 121.447 119.5676 118.9638 121.9844 127.3004 110.4474 110.4368 108.879 110.3154 110.8588 108.2716 108.049 111.6989 110.3628 109.5998 109.1411 108.6367 107.2839 110.5814 108.7804 108.9402 110.9401 109.9712 107.5504 111.3128 108.345 109.1249 110.907 109.6852 107.3624 109.8127 110.633 109.2898 110.3295 109.7132 107.0139 116.541 115.1083 111.9994 118.4132 116.1677 125.4181 117.3411 117.1814 125.3925 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 6 6 7 7 2 2 7 7 1 1 8 8 2 2 11 11 2 2 4 4 3 3 23 23 3 3 5 5 4 4 9 9 3 3 29 29 3 3 28 28 23 23 23 26 26 26 27 27 27 14 14 26 26 27 27 23 23 23 24 24 24 25 25 25 15 15 24 24 25 25 12 12 12 17 17 17 18 18 18 13 13 13 19 19 19 20 20 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 11 11 11 11 5 5 5 5 23 23 23 23 6 6 6 6 28 28 28 28 29 29 29 29 14 14 14 14 14 14 14 14 14 23 23 23 23 23 23 15 15 15 15 15 15 15 15 15 23 23 23 23 23 23 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 3 8 3 8 5 10 5 10 4 11 4 11 5 23 5 23 28 29 28 29 6 9 6 9 12 13 12 13 1 10 1 10 31 33 31 33 30 32 30 32 16 17 18 16 17 18 16 17 18 4 13 4 13 4 13 16 19 20 16 19 20 16 19 20 4 12 4 12 4 12 15 21 22 15 21 22 15 21 22 14 21 22 14 21 22 14 21 0.1518 -176.8756 178.8746 1.8472 -2.5925 179.1155 178.6849 0.3929 4.62 -163.0689 -178.3732 13.9379 -6.9223 172.7002 160.2236 -20.154 -19.0132 154.4582 173.6247 -12.9039 4.6173 -178.0548 -174.9908 2.3371 156.8962 -68.9586 -23.4976 110.6475 0.1443 178.4464 -177.21 1.0921 89.2354 -90.4186 -85.2254 95.1205 113.9721 -69.1985 -71.9354 104.894 -58.4631 179.4696 62.506 63.4758 -58.5916 -175.5552 -178.1149 59.8178 -57.1458 -165.7244 58.7667 73.5111 -61.9977 -44.8465 179.6447 53.7117 175.9151 -67.4859 175.3207 -62.476 54.123 -66.7382 55.4652 172.0642 167.1672 -56.6507 44.8551 -178.9628 -71.8213 64.3608 55.5794 177.6013 -64.8153 176.3701 -61.6081 55.9754 -64.7753 57.2465 174.83 -53.2382 -175.4407 66.8996 -173.948 63.8496 -53.8102 67.6315 -54.571 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 (5D, 7F) 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 1 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 5 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 6 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 7 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 7 No pseudopotential on this center. 29 7 No pseudopotential on this center. 30 8 No pseudopotential on this center. 31 8 No pseudopotential on this center. 32 8 No pseudopotential on this center. 33 8 No pseudopotential on this center. 33 33 33 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 0 0 248.9464 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0.27228 0.47831 0.03697 0.00872 0.00920 0.00667 0.00557 0.27258 0.48390 0.03294 -0.02157 0.00542 0.00753 0.00913 0.27250 0.46877 0.04251 0.01200 0.01033 0.00710 0.00537 0.27338 0.48330 0.03401 -0.01610 0.00850 0.00777 0.00578 0.27300 0.48387 0.05458 0.02370 0.00895 0.00671 0.00551 1.09534 0.89597 0.29822 0.24385 0.25016 0.84102 0.66063 0.56801 0.58364 0.71513 0.51044 0.36000 0.38146 -0.49752 -0.10436 -0.21466 -0.10208 0.00621 0.00610 0.00933 0.00454 0.00766 0.27556 0.47009 0.01808 0.00137 0.00640 0.00686 0.00823 0.27328 0.47447 0.04002 -0.02694 0.00877 0.00571 0.00503 0.27362 0.47512 0.05978 -0.00547 0.00916 0.00627 0.00457 0.27490 0.47358 0.03774 -0.00753 0.00536 0.00726 0.00831 1.09573 0.89574 0.23869 0.26192 0.25230 0.91228 0.56057 0.60391 0.58466 0.54379 0.36226 0.23739 0.24605 0.25771 0.05287 0.14654 0.18221 0.03298 0.02039 0.04000 0.01775 0.02418 1.09573 0.89574 0.24865 0.24019 0.26364 0.91328 0.57742 0.56238 0.60560 0.52735 0.30567 0.31722 0.21740 0.38944 0.10701 0.10780 0.29914 0.03287 0.03609 0.03353 0.01879 0.01415 1.08468 0.90851 0.28892 0.28380 0.37428 1.03315 0.61780 0.60717 0.77101 0.91753 0.37989 0.39034 0.55131 -0.36648 -0.00193 -0.03684 -0.04493 0.00217 0.00349 0.00300 0.00519 0.00626 1.08469 0.90852 0.32025 0.27638 0.34941 1.03390 0.67096 0.60065 0.72637 0.91531 0.51324 0.26983 0.51456 -0.32217 -0.00773 -0.01332 -0.02256 0.00236 0.00098 0.00631 0.00608 0.00450 1.08468 0.90851 0.34870 0.32632 0.27145 1.03378 0.72185 0.68236 0.59211 0.92064 0.54849 0.51110 0.24664 -0.35435 -0.03192 -0.03668 -0.00596 0.00892 0.00486 0.00584 0.00041 0.00031 1.08469 0.90853 0.30448 0.37095 0.27023 1.03499 0.64341 0.76390 0.58847 0.91538 0.46459 0.55394 0.28474 -0.24170 -0.01776 -0.03368 -0.00585 0.00747 0.00582 0.00452 0.00100 0.00143 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 C C C C C C H H H H B C C C C C H H H H H H N H H H H N N O O O O -0.450908 -0.412580 -0.112263 0.015691 -0.029779 -0.384207 0.235899 0.279899 0.207376 0.259174 0.516463 -0.102298 -0.351710 -0.574452 -0.389589 -0.432556 0.207163 0.182285 0.210074 0.181408 0.203370 0.143666 0.480892 0.213413 0.219656 0.176959 0.200373 -0.569895 -0.809080 0.221670 0.161491 0.211934 0.090462 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 65 66 67 68 69 70 71 72 73 74 O O O O O V V V V V -0.407533 -0.398092 -0.377616 -0.367438 -0.311755 -0.045129 -0.034812 -0.011523 0.032776 0.036531 1.651164 2.448792 1.382547 1.271633 1.564883 1.511879 2.478285 2.561429 1.111518 0.333349 9.140669611983D+02 -7.3262 3.3408 -0.0430 8.0521 -140.6910 -88.0438 -117.2114 -7.6589 0.3250 -3.7132 -25.3756 27.2716 -1.8960 -7.6589 0.3250 -3.7132 -839.9365 -926.4924 76.9510 -230.2817 -407.6507 20.9238 -256.3784 -365.2145 1.7687 12.4258 -5603.4296 -9061.9798 -1026.5230 -2489.3647 96.5402 -2011.7344 576.2600 141.8032 717.9783 -2618.9661 -1126.0837 -1786.8871 288.3927 76.3100 -767.6876 0 -917.4085978 5.604E-9 2.736E-5 -18.8661409,20.2757669,-1.4096261,-5.6942284,0.2415988,-2.7606737 C01 [X(C11H14B1N3O4)] -2.8823307 1.3143877 -0.016905 0.000019385 -0.000016566 0.000013578 -0.000023445 0.000014120 0.000008844 0.000006655 -0.000075853 0.000029212 0.000051875 0.000085114 -0.000023620 -0.000020888 -0.000030570 -0.000009700 0.000000543 0.000028423 -0.000018126 0.000002245 0.000003506 -0.000000647 -0.000009237 -0.000009679 -0.000006653 -0.000004340 -0.000000094 -0.000003519 -0.000000976 0.000009213 -0.000006045 -0.000034166 0.000049062 -0.000039640 0.000007415 0.000022450 -0.000009745 -0.000002616 0.000012772 -0.000006494 0.000001122 0.000004116 0.000012846 -0.000011872 -0.000000982 -0.000009040 0.000010434 0.000003127 -0.000005490 -0.000002668 -0.000011453 -0.000004803 0.000006269 0.000002096 0.000000413 0.000001969 -0.000014323 0.000012105 0.000000252 0.000007570 -0.000000648 0.000003792 -0.000000710 0.000006952 0.000001303 0.000000828 -0.000003240 -0.000018643 -0.000059639 0.000011510 0.000008495 0.000003132 0.000003374 -0.000001705 0.000004184 0.000004376 0.000002209 0.000002244 -0.000001761 0.000002541 -0.000003143 -0.000001382 0.000018167 -0.000016374 -0.000002181 0.000104145 0.000048803 0.000101715 -0.000067228 -0.000071127 -0.000056455 -0.000004389 0.000020056 0.000026974 -0.000020237 -0.000000102 0.000013819 -0.000026407 -0.000010199 -0.000036529 248.9464 AuxInfo=1/0/N:16,1,6,14,15,2,5,12,13,3,4,11,23,28,29,31,33,30,32/E:(4,5)(8,9)(14,15)(16,17,18,19)/CRV:2.3,3.3,6.3,7.3,10.3,11.3,16.1,17.1,18.1,19.1/rA:33nC3C3C3C3C3C3HHHHBCCCCCHHHHHHNHHHHNNO1O1O1O1/rB:s1;s2;s3;s4;s1s5;s1;s2;s5;s6;s3;;;s12;s13;s14s15;s14;s14;s15;s15;s16;s16;s4s12s13;s13;s13;s12;s12;s11;s11;s29;s28;s29;s28;/rC:-.5797,1,.7945;.7914,1.0956,.9029;1.4936,2.1811,.3333;.7655,3.2392,-.276;-.619,3.0989,-.4211;-1.2725,1.9959,.106;-1.1075,.1552,1.2186;1.3386,.2975,1.3929;-1.1969,3.8723,-.9088;-2.3496,1.9241,.0016;2.9712,2.0309,.1494;.8153,5.1766,-1.7448;1.9972,5.2204,.387;1.8117,6.1609,-2.345;2.9854,6.2517,-.142;2.3715,7.0831,-1.2654;1.3104,6.7357,-3.1284;2.6255,5.6,-2.8164;3.2961,6.8892,.6904;3.8769,5.7376,-.5095;3.1175,7.7613,-1.687;1.5613,7.7059,-.8647;1.4534,4.3778,-.6983;2.4764,4.5817,1.1296;1.159,5.7341,.8883;-.0438,5.7397,-1.3407;.4428,4.4977,-2.5143;3.7818,.9808,.916;3.856,2.7478,-.8723;4.6869,3.5293,-.4427;3.9067,-.1264,.4252;3.7113,2.4461,-2.0407;4.2458,1.3355,1.9845; Gaussian 16 GINC-IRENE4179 PENASFRA no2_benzopiperidine AS64L-G16RevC.02 RwB97XD GenECP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/GenECP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.9464 AuxInfo=1/0/N:16,1,6,14,15,2,5,12,13,3,4,11,23,28,29,31,33,30,32/E:(4,5)(8,9)(14,15)(16,17,18,19)/CRV:2.3,3.3,6.3,7.3,10.3,11.3,16.1,17.1,18.1,19.1/rA:33nC3C3C3C3C3C3HHHHBCCCCCHHHHHHNHHHHNNO1O1O1O1/rB:s1;s2;s3;s4;s1s5;s1;s2;s5;s6;s3;;;s12;s13;s14s15;s14;s14;s15;s15;s16;s16;s4s12s13;s13;s13;s12;s12;s11;s11;s29;s28;s29;s28;/rC:-.5797,1,.7945;.7914,1.0956,.9029;1.4936,2.1811,.3333;.7655,3.2392,-.276;-.619,3.0989,-.4211;-1.2725,1.9959,.106;-1.1075,.1552,1.2186;1.3386,.2975,1.3929;-1.1969,3.8723,-.9088;-2.3496,1.9241,.0016;2.9712,2.0309,.1494;.8153,5.1766,-1.7448;1.9972,5.2204,.387;1.8117,6.1609,-2.345;2.9854,6.2517,-.142;2.3715,7.0831,-1.2654;1.3104,6.7357,-3.1284;2.6255,5.6,-2.8164;3.2961,6.8892,.6904;3.8769,5.7376,-.5095;3.1175,7.7613,-1.687;1.5613,7.7059,-.8647;1.4534,4.3778,-.6983;2.4764,4.5817,1.1296;1.159,5.7341,.8883;-.0438,5.7397,-1.3407;.4428,4.4977,-2.5143;3.7818,.9808,.916;3.856,2.7478,-.8723;4.6869,3.5293,-.4427;3.9067,-.1264,.4252;3.7113,2.4461,-2.0407;4.2458,1.3355,1.9845; no2_benzopiperidine Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 1 2 2 3 3 4 4 5 5 6 11 11 12 12 12 12 13 13 13 13 14 14 14 15 15 15 16 16 28 28 29 29 2 6 7 3 8 4 11 5 23 6 9 10 28 29 14 23 26 27 15 23 24 25 16 17 18 16 19 20 21 22 31 33 30 32 1.3787 1.3949 1.0826 1.4128 1.0846 1.4216 1.4966 1.3992 1.3957 1.3861 1.0817 1.0846 1.5322 1.53 1.5238 1.463 1.1038 1.0916 1.5231 1.4777 1.0905 1.1035 1.5262 1.0934 1.095 1.5265 1.0935 1.0927 1.0929 1.0976 1.2175 1.2176 1.2189 1.2154 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 3 3 28 14 14 14 23 23 26 15 15 15 23 23 24 12 12 12 16 16 17 13 13 13 16 16 19 14 14 14 15 15 21 4 4 12 11 11 31 11 11 30 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 23 23 23 28 28 28 29 29 29 6 7 7 3 8 8 4 11 11 5 23 23 6 9 9 5 10 10 28 29 29 23 26 27 26 27 27 23 24 25 24 25 25 16 17 18 17 18 18 16 19 20 19 20 20 15 21 22 21 22 22 12 13 13 31 33 33 30 32 32 118.8931 120.5407 120.5537 121.0545 119.0898 119.7891 119.3527 117.5905 121.8506 118.4607 118.9784 122.5598 120.4558 120.2429 119.2482 121.447 119.5676 118.9638 121.9844 127.3004 110.4474 110.4368 108.879 110.3154 110.8588 108.2716 108.049 111.6989 110.3628 109.5998 109.1411 108.6367 107.2839 110.5814 108.7804 108.9402 110.9401 109.9712 107.5504 111.3128 108.345 109.1249 110.907 109.6852 107.3624 109.8127 110.633 109.2898 110.3295 109.7132 107.0139 116.541 115.1083 111.9994 118.4132 116.1677 125.4181 117.3411 117.1814 125.3925 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 6 6 7 7 2 2 7 7 1 1 8 8 2 2 11 11 2 2 4 4 3 3 23 23 3 3 5 5 4 4 9 9 3 3 29 29 3 3 28 28 23 23 23 26 26 26 27 27 27 14 14 26 26 27 27 23 23 23 24 24 24 25 25 25 15 15 24 24 25 25 12 12 12 17 17 17 18 18 18 13 13 13 19 19 19 20 20 20 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 11 11 11 11 5 5 5 5 23 23 23 23 6 6 6 6 28 28 28 28 29 29 29 29 14 14 14 14 14 14 14 14 14 23 23 23 23 23 23 15 15 15 15 15 15 15 15 15 23 23 23 23 23 23 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 3 8 3 8 5 10 5 10 4 11 4 11 5 23 5 23 28 29 28 29 6 9 6 9 12 13 12 13 1 10 1 10 31 33 31 33 30 32 30 32 16 17 18 16 17 18 16 17 18 4 13 4 13 4 13 16 19 20 16 19 20 16 19 20 4 12 4 12 4 12 15 21 22 15 21 22 15 21 22 14 21 22 14 21 22 14 21 22 0.1518 -176.8756 178.8746 1.8472 -2.5925 179.1155 178.6849 0.3929 4.62 -163.0689 -178.3732 13.9379 -6.9223 172.7002 160.2236 -20.154 -19.0132 154.4582 173.6247 -12.9039 4.6173 -178.0548 -174.9908 2.3371 156.8962 -68.9586 -23.4976 110.6475 0.1443 178.4464 -177.21 1.0921 89.2354 -90.4186 -85.2254 95.1205 113.9721 -69.1985 -71.9354 104.894 -58.4631 179.4696 62.506 63.4758 -58.5916 -175.5552 -178.1149 59.8178 -57.1458 -165.7244 58.7667 73.5111 -61.9977 -44.8465 179.6447 53.7117 175.9151 -67.4859 175.3207 -62.476 54.123 -66.7382 55.4652 172.0642 167.1672 -56.6507 44.8551 -178.9628 -71.8213 64.3608 55.5794 177.6013 -64.8153 176.3701 -61.6081 55.9754 -64.7753 57.2465 174.83 -53.2382 -175.4407 66.8996 -173.948 63.8496 -53.8102 67.6315 -54.571 -172.2308 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00266 0.00325 0.00435 0.00505 0.00584 0.00887 0.01199 0.01423 0.01722 0.01766 0.01852 0.01896 0.01975 0.02330 0.02401 0.02452 0.02588 0.02831 0.02933 0.03013 0.03871 0.03907 0.03973 0.04332 0.04452 0.04532 0.04828 0.05539 0.05694 0.06241 0.06743 0.06786 0.06950 0.07654 0.07862 0.07893 0.08367 0.08735 0.09182 0.09272 0.10322 0.11234 0.11693 0.11835 0.12187 0.12530 0.12787 0.15159 0.16128 0.18723 0.18951 0.19198 0.19655 0.20313 0.21897 0.23015 0.24679 0.25477 0.26128 0.26485 0.27310 0.27619 0.29306 0.29692 0.30726 0.30881 0.32673 0.32807 0.33128 0.33414 0.33674 0.33811 0.33922 0.34067 0.34266 0.34554 0.34781 0.34924 0.36114 0.36171 0.36575 0.36880 0.38061 0.40429 0.45044 0.47853 0.48327 0.51824 0.61232 0.62659 0.72525 0.83087 0.83866 Angle between quadratic step and forces= 70.08 degrees. 1 2 0.00100699 0.00000071 0.00000064 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 2.60543 2.63600 2.04583 2.66973 2.04966 2.68647 2.82811 2.64403 2.63745 2.61942 2.04404 2.04962 2.89542 2.89121 2.87965 2.76471 2.08581 2.06291 2.87822 2.79245 2.06067 2.08523 2.88415 2.06619 2.06927 2.88471 2.06647 2.06499 2.06520 2.07416 2.30081 2.30101 2.30336 2.29670 2.07508 2.10383 2.10406 2.11280 2.07851 2.09071 2.08310 2.05234 2.12669 2.06753 2.07656 2.13907 2.10235 2.09863 2.08127 2.11965 2.08685 2.07631 2.12903 2.22181 1.92767 1.92749 1.90030 1.92537 1.93485 1.88970 1.88581 1.94951 1.92619 1.91288 1.90487 1.89607 1.87246 1.93001 1.89858 1.90136 1.93627 1.91936 1.87711 1.94278 1.89098 1.90459 1.93569 1.91437 1.87383 1.91659 1.93091 1.90747 1.92561 1.91486 1.86774 2.03402 2.00902 1.95476 2.06670 2.02751 2.18896 2.04799 2.04520 2.18851 0.00265 -3.08706 3.12195 0.03224 -0.04525 3.12616 3.11864 0.00686 0.08064 -2.84609 -3.11320 0.24326 -0.12082 3.01419 2.79643 -0.35175 -0.33184 2.69580 3.03032 -0.22522 0.08059 -3.10764 -3.05417 0.04079 2.73836 -1.20356 -0.41011 1.93116 0.00252 3.11448 -3.09290 0.01906 1.55745 -1.57810 -1.48746 1.66017 1.98919 -1.20774 -1.25551 1.83074 -1.02037 3.13234 1.09093 1.10786 -1.02262 -3.06402 -3.10869 1.04402 -0.99738 -2.89244 1.02567 1.28301 -1.08206 -0.78272 3.13539 0.93745 3.07030 -1.17785 3.05992 -1.09041 0.94462 -1.16480 0.96805 3.00309 2.91762 -0.98874 0.78287 -3.12349 -1.25352 1.12331 0.97004 3.09973 -1.13124 3.07824 -1.07526 0.97695 -1.13054 0.99914 3.05136 -0.92918 -3.06202 1.16762 -3.03596 1.11439 -0.93916 1.18039 -0.95244 -3.00599 -0.00002 0.00002 -0.00000 0.00000 0.00000 0.00004 -0.00002 0.00002 -0.00003 -0.00002 0.00000 -0.00000 -0.00001 -0.00003 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00003 -0.00005 -0.00011 -0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00003 0.00005 -0.00002 0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00004 -0.00003 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00002 -0.00000 0.00005 -0.00004 -0.00000 0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 0.00001 -0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00001 0.00002 0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00007 -0.00001 -0.00002 0.00000 0.00012 -0.00010 0.00010 -0.00021 -0.00007 -0.00000 -0.00000 -0.00002 -0.00006 -0.00003 0.00006 -0.00000 0.00000 -0.00004 0.00005 0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00000 -0.00011 0.00002 -0.00028 0.00015 -0.00004 -0.00001 0.00006 0.00000 -0.00003 0.00002 0.00008 0.00019 -0.00027 -0.00016 0.00012 0.00004 0.00003 0.00006 -0.00010 0.00006 0.00003 -0.00009 -0.00007 0.00013 -0.00008 0.00016 -0.00001 -0.00004 -0.00007 -0.00004 0.00001 0.00009 -0.00012 -0.00003 0.00007 0.00000 -0.00001 0.00004 -0.00016 0.00005 0.00015 -0.00004 -0.00004 0.00006 -0.00016 0.00005 0.00018 -0.00008 -0.00005 -0.00018 0.00008 0.00003 -0.00000 0.00007 0.00001 0.00001 0.00009 -0.00007 0.00074 -0.00074 -0.00001 0.00115 -0.00112 -0.00003 0.00021 0.00047 0.00008 0.00035 -0.00012 -0.00012 0.00001 0.00000 0.00003 0.00009 -0.00023 -0.00018 -0.00036 -0.00025 -0.00035 -0.00024 -0.00049 -0.00067 -0.00048 -0.00066 0.00045 0.00022 0.00034 0.00011 0.00082 0.00082 0.00093 0.00093 -0.00022 -0.00021 0.00000 0.00001 -0.00155 -0.00147 -0.00141 -0.00133 0.00069 0.00070 0.00053 0.00053 0.00000 -0.00011 0.00000 0.00001 -0.00010 0.00001 -0.00002 -0.00013 -0.00002 -0.00026 -0.00033 -0.00030 -0.00037 -0.00024 -0.00031 0.00011 0.00026 0.00014 0.00017 0.00033 0.00020 0.00006 0.00022 0.00010 0.00026 0.00030 0.00031 0.00035 0.00028 0.00032 0.00012 0.00004 0.00012 0.00004 -0.00003 0.00005 0.00006 -0.00001 0.00007 -0.00020 -0.00017 -0.00023 -0.00016 -0.00013 -0.00019 -0.00015 -0.00013 -0.00018 -0.00006 0.00007 -0.00001 -0.00002 0.00000 0.00012 -0.00010 0.00010 -0.00021 -0.00007 -0.00000 -0.00000 -0.00002 -0.00006 -0.00003 0.00006 -0.00000 0.00000 -0.00004 0.00005 0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00000 -0.00011 0.00002 -0.00028 0.00015 -0.00004 -0.00001 0.00006 0.00000 -0.00003 0.00002 0.00008 0.00019 -0.00027 -0.00016 0.00012 0.00004 0.00003 0.00006 -0.00010 0.00006 0.00003 -0.00009 -0.00007 0.00013 -0.00008 0.00016 -0.00001 -0.00004 -0.00007 -0.00004 0.00001 0.00009 -0.00012 -0.00003 0.00007 0.00000 -0.00001 0.00004 -0.00016 0.00005 0.00015 -0.00004 -0.00004 0.00006 -0.00016 0.00005 0.00018 -0.00008 -0.00005 -0.00018 0.00008 0.00003 -0.00000 0.00007 0.00001 0.00001 0.00009 -0.00007 0.00074 -0.00074 -0.00001 0.00115 -0.00112 -0.00003 0.00021 0.00047 0.00008 0.00035 -0.00012 -0.00012 0.00001 0.00000 0.00003 0.00009 -0.00023 -0.00018 -0.00036 -0.00025 -0.00035 -0.00024 -0.00049 -0.00067 -0.00048 -0.00066 0.00045 0.00022 0.00034 0.00011 0.00082 0.00082 0.00093 0.00093 -0.00022 -0.00021 0.00000 0.00001 -0.00155 -0.00147 -0.00141 -0.00133 0.00069 0.00070 0.00053 0.00053 0.00000 -0.00011 0.00000 0.00001 -0.00010 0.00001 -0.00002 -0.00013 -0.00002 -0.00026 -0.00033 -0.00030 -0.00037 -0.00024 -0.00031 0.00011 0.00026 0.00014 0.00017 0.00033 0.00020 0.00006 0.00022 0.00010 0.00026 0.00030 0.00031 0.00035 0.00028 0.00032 0.00012 0.00004 0.00012 0.00004 -0.00003 0.00005 0.00006 -0.00001 0.00007 -0.00020 -0.00017 -0.00023 -0.00016 -0.00013 -0.00019 -0.00015 -0.00013 -0.00018 2.60537 2.63606 2.04582 2.66971 2.04967 2.68660 2.82801 2.64413 2.63724 2.61936 2.04404 2.04962 2.89540 2.89115 2.87962 2.76477 2.08581 2.06291 2.87817 2.79250 2.06068 2.08523 2.88414 2.06619 2.06928 2.88468 2.06647 2.06500 2.06519 2.07416 2.30070 2.30104 2.30307 2.29685 2.07503 2.10382 2.10411 2.11280 2.07848 2.09073 2.08318 2.05253 2.12642 2.06737 2.07668 2.13911 2.10238 2.09869 2.08118 2.11971 2.08688 2.07622 2.12896 2.22194 1.92760 1.92765 1.90028 1.92533 1.93478 1.88965 1.88582 1.94960 1.92607 1.91285 1.90494 1.89607 1.87245 1.93005 1.89842 1.90141 1.93642 1.91932 1.87707 1.94284 1.89082 1.90464 1.93587 1.91428 1.87377 1.91641 1.93099 1.90750 1.92561 1.91493 1.86776 2.03404 2.00911 1.95468 2.06745 2.02677 2.18895 2.04914 2.04408 2.18848 0.00286 -3.08659 3.12204 0.03259 -0.04537 3.12603 3.11865 0.00686 0.08067 -2.84600 -3.11343 0.24308 -0.12117 3.01394 2.79608 -0.35200 -0.33233 2.69514 3.02984 -0.22588 0.08103 -3.10743 -3.05383 0.04090 2.73917 -1.20274 -0.40918 1.93209 0.00230 3.11426 -3.09289 0.01907 1.55590 -1.57957 -1.48887 1.65884 1.98988 -1.20704 -1.25498 1.83128 -1.02037 3.13223 1.09094 1.10787 -1.02272 -3.06401 -3.10871 1.04389 -0.99740 -2.89269 1.02534 1.28271 -1.08243 -0.78295 3.13508 0.93755 3.07056 -1.17771 3.06009 -1.09009 0.94482 -1.16474 0.96827 3.00318 2.91788 -0.98844 0.78318 -3.12314 -1.25324 1.12362 0.97016 3.09977 -1.13112 3.07828 -1.07529 0.97701 -1.13048 0.99913 3.05143 -0.92938 -3.06219 1.16739 -3.03612 1.11425 -0.93936 1.18024 -0.95257 -3.00618 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000111 0.000014 0.005958 0.001007 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.549487e-07 0.000000 1.378734 0.000000 2.430303 1.412758 0.000000 2.823121 2.446603 1.421620 0.000000 2.425829 2.784877 2.423727 1.399158 0.000000 1.394909 2.388552 2.781522 2.417667 1.386139 0.000000 1.082609 2.142408 3.413759 3.905555 3.404758 2.157119 0.000000 2.128716 1.084635 2.166765 3.430408 3.869186 3.370190 2.456426 0.000000 3.395954 3.865994 3.411969 2.156882 1.081659 2.134594 4.283764 4.950337 0.000000 2.148319 3.371200 3.866052 3.392758 2.133975 1.084613 2.480485 4.264325 2.439933 0.000000 3.753395 2.488792 1.496573 2.550722 3.788896 4.244015 4.614902 2.686357 4.677984 5.323961 0.000000 5.083133 4.864744 3.708309 2.431698 2.850663 4.230940 6.139468 5.824508 2.539441 4.862642 4.258116 0.000000 4.961745 4.328329 3.081252 2.425240 3.463876 4.600772 5.998944 5.067646 3.701149 5.468924 3.343413 2.437976 0.000000 6.497005 6.103107 4.807651 3.729820 4.357309 5.732986 7.569011 6.969649 4.043782 6.385483 4.962229 1.523847 2.895326 0.000000 6.416174 5.700039 4.361291 3.744391 4.796818 6.025121 7.467918 6.365541 4.872415 6.871003 4.230848 2.904203 1.523087 2.497800 0.000000 7.068068 6.561167 5.230335 4.281758 5.052721 6.406150 8.140618 7.360605 4.813467 7.107013 5.280773 2.507319 2.517968 1.526228 1.526521 0.000000 7.201430 6.952140 5.723763 4.545155 4.927358 6.292729 8.248987 7.867284 4.405930 6.807689 5.969740 2.142520 3.889249 1.093378 3.458161 2.172013 0.000000 6.668739 6.122664 4.784408 3.935249 4.745506 6.060011 7.737055 6.891388 4.608056 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Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 3.07D-14 1.00D-09 XBig12= 1.03D+02 4.70D+00. AX will form 48 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 3.07D-14 1.00D-09 XBig12= 1.68D+01 8.00D-01. 99 vectors produced by pass 2 Test12= 3.07D-14 1.00D-09 XBig12= 5.54D-01 1.35D-01. 99 vectors produced by pass 3 Test12= 3.07D-14 1.00D-09 XBig12= 7.87D-03 9.51D-03. 99 vectors produced by pass 4 Test12= 3.07D-14 1.00D-09 XBig12= 8.75D-05 1.12D-03. 99 vectors produced by pass 5 Test12= 3.07D-14 1.00D-09 XBig12= 6.97D-07 1.32D-04. 99 vectors produced by pass 6 Test12= 3.07D-14 1.00D-09 XBig12= 5.79D-09 6.79D-06. 56 vectors produced by pass 7 Test12= 3.07D-14 1.00D-09 XBig12= 3.96D-11 7.24D-07. 5 vectors produced by pass 8 Test12= 3.07D-14 1.00D-09 XBig12= 2.85D-13 5.53D-08. 3 vectors produced by pass 9 Test12= 3.07D-14 1.00D-09 XBig12= 1.88D-15 4.31D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 757 with 102 vectors. Isotropic polarizability for W= 0.000000 209.03 Bohr**3. 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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 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 29 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 30 O 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 31 O 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 32 O 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 33 O 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 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 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|7 H 1S|2S|3S|4S|5PX|5PY|5PZ|8 H 1S|2S|3S|4S|5PX|5PY|5PZ|9 H 1S|2S|3S|4S|5PX|5PY|5PZ|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 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|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 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|15 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|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 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 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|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 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|29 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|30 O 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|31 O 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|32 O 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|33 O 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 1.10435 0.88472 0.23671 0.21835 0.18846 0.75170 0.52824 0.50588 0.46532 0.45709 0.17507 0.26086 0.32933 0.16528 0.06944 0.03933 0.01380 0.00590 0.01137 0.00665 0.01535 0.01770 1.10450 0.88462 0.24171 0.21519 0.17409 0.76384 0.53597 0.50121 0.43235 0.45156 0.20807 0.26244 0.30294 0.00564 0.14147 0.07449 0.05103 0.00530 0.01409 0.00705 0.01498 0.02005 1.10429 0.88482 0.23333 0.21596 0.19563 0.74225 0.54706 0.50538 0.48498 0.44507 0.22151 0.24982 0.36248 -0.28660 0.18735 -0.02526 -0.00967 0.00768 0.00677 0.00952 0.01653 0.01337 1.10459 0.88463 0.23626 0.21116 0.17191 0.76705 0.53426 0.49943 0.43227 0.40850 0.13990 0.10761 0.30077 0.35893 -0.15824 -0.20336 0.08690 0.00851 0.01780 0.01275 0.03376 0.02892 1.10434 0.88467 0.23123 0.22264 0.19086 0.75013 0.51828 0.51061 0.46900 0.46612 0.17674 0.25906 0.35442 -0.01677 -0.22460 0.07838 0.00050 0.00536 0.00927 0.00717 0.01582 0.01654 1.10450 0.88462 0.23540 0.21943 0.17694 0.76562 0.53159 0.50380 0.43759 0.44739 0.27041 0.19369 0.28881 0.18069 0.10741 0.00342 -0.02773 0.00977 0.00717 0.01042 0.01967 0.01359 0.27138 0.49064 0.01535 -0.03812 0.00669 0.01113 0.00703 0.27194 0.48823 0.00553 -0.07059 0.00696 0.01082 0.00720 0.27210 0.48433 0.02992 -0.01942 0.00714 0.01064 0.00790 0.27181 0.49029 0.00699 -0.05241 0.01483 0.00441 0.00490 1.13276 0.85345 0.21972 0.11933 0.12170 0.68511 0.42390 0.26570 0.27061 0.12119 -0.02505 0.00944 0.00941 0.14151 0.00302 -0.01484 0.00489 0.01369 0.04487 0.02111 0.02182 0.04019 1.10442 0.88487 0.21264 0.21381 0.20260 0.74114 0.51106 0.51418 0.49084 0.47942 0.29547 0.27883 0.23950 -0.12221 0.02381 -0.05137 0.00426 0.01300 0.01534 0.02134 0.00876 0.02061 1.10447 0.88485 0.21802 0.21050 0.19650 0.74398 0.52134 0.50705 0.47981 0.47296 0.30217 0.27847 0.25162 0.02297 0.05320 0.00165 0.02320 0.00877 0.01834 0.02303 0.00986 0.01894 1.10430 0.88499 0.21377 0.21269 0.21339 0.73336 0.51406 0.51302 0.51007 0.48499 0.29222 0.27099 0.29567 0.22459 0.06326 0.02238 -0.03686 0.00715 0.01394 0.01450 0.00597 0.01603 1.10429 0.88498 0.21358 0.21249 0.21484 0.73251 0.51257 0.51257 0.51546 0.48586 0.28145 0.26605 0.29459 0.10921 -0.03891 -0.00500 0.03588 0.00895 0.01074 0.01542 0.00738 0.01468 1.10430 0.88504 0.21648 0.21196 0.20983 0.73114 0.51535 0.50843 0.51172 0.49138 0.33106 0.28298 0.23670 0.18508 0.01529 -0.03890 -0.02419 0.01015 0.01235 0.01509 0.00416 0.01713 0.27294 0.48285 0.03264 -0.01763 0.00616 0.00700 0.00887 0.27228 0.47831 0.03697 0.00872 0.00920 0.00667 0.00557 0.27258 0.48390 0.03294 -0.02157 0.00542 0.00753 0.00913 0.27250 0.46877 0.04251 0.01200 0.01033 0.00710 0.00537 0.27338 0.48330 0.03401 -0.01610 0.00850 0.00777 0.00578 0.27300 0.48387 0.05458 0.02370 0.00895 0.00671 0.00551 1.09534 0.89597 0.29822 0.24385 0.25016 0.84102 0.66063 0.56801 0.58364 0.71513 0.51044 0.36000 0.38146 -0.49752 -0.10436 -0.21466 -0.10208 0.00621 0.00610 0.00933 0.00454 0.00766 0.27556 0.47009 0.01808 0.00137 0.00640 0.00686 0.00823 0.27328 0.47447 0.04002 -0.02694 0.00877 0.00571 0.00503 0.27362 0.47512 0.05978 -0.00547 0.00916 0.00627 0.00457 0.27490 0.47358 0.03774 -0.00753 0.00536 0.00726 0.00831 1.09573 0.89574 0.23869 0.26192 0.25230 0.91228 0.56057 0.60391 0.58466 0.54379 0.36226 0.23739 0.24605 0.25771 0.05287 0.14654 0.18221 0.03298 0.02039 0.04000 0.01775 0.02418 1.09573 0.89574 0.24865 0.24019 0.26364 0.91328 0.57742 0.56238 0.60560 0.52735 0.30567 0.31722 0.21740 0.38944 0.10701 0.10780 0.29914 0.03287 0.03609 0.03353 0.01879 0.01415 1.08468 0.90851 0.28892 0.28380 0.37428 1.03315 0.61780 0.60717 0.77101 0.91753 0.37989 0.39034 0.55131 -0.36648 -0.00193 -0.03684 -0.04493 0.00217 0.00349 0.00300 0.00519 0.00626 1.08469 0.90852 0.32025 0.27638 0.34941 1.03390 0.67096 0.60065 0.72637 0.91531 0.51324 0.26983 0.51456 -0.32217 -0.00773 -0.01332 -0.02256 0.00236 0.00098 0.00631 0.00608 0.00450 1.08468 0.90851 0.34870 0.32632 0.27145 1.03378 0.72185 0.68236 0.59211 0.92064 0.54849 0.51110 0.24664 -0.35435 -0.03192 -0.03668 -0.00596 0.00892 0.00486 0.00584 0.00041 0.00031 1.08469 0.90853 0.30448 0.37095 0.27023 1.03499 0.64341 0.76390 0.58847 0.91538 0.46459 0.55394 0.28474 -0.24170 -0.01776 -0.03368 -0.00585 0.00747 0.00582 0.00452 0.00100 0.00143 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 C C C C C C H H H H B C C C C C H H H H H H N H H H H N N O O O O -0.450908 -0.412580 -0.112263 0.015691 -0.029779 -0.384207 0.235899 0.279899 0.207376 0.259174 0.516463 -0.102298 -0.351711 -0.574452 -0.389589 -0.432556 0.207163 0.182285 0.210074 0.181408 0.203370 0.143666 0.480892 0.213413 0.219656 0.176959 0.200372 -0.569895 -0.809080 0.221670 0.161491 0.211934 0.090462 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 11 12 13 14 15 16 23 28 29 30 31 32 33 C C C C C C B C C C C C N N N O O O O -0.215009 -0.132681 -0.112263 0.015691 0.177598 -0.125033 0.516463 0.275033 0.081359 -0.185005 0.001893 -0.085521 0.480892 -0.569895 -0.809080 0.221670 0.161491 0.211934 0.090462 -0.00000 228.597 12.178 227.563 6.432 -26.885 170.917 216.981 12.475 210.414 13.590 -4.184 187.976 -8.7383 -5.3722 -0.0006 0.0005 0.0007 3.0274 22.8013 46.1935 51.5146 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.7379 46.1577 51.4178 72.7647 76.7902 104.9843 124.5967 135.2246 154.0363 171.4875 195.3960 206.1777 239.5152 276.2188 297.5594 313.1088 345.7769 402.8858 441.2198 464.0450 489.8693 508.3559 547.8734 565.3421 593.6589 626.0345 638.6523 708.1938 761.1604 770.5537 779.4472 792.4630 830.8012 851.6424 864.6359 879.9325 896.8659 939.3245 948.5045 987.8345 990.7652 994.5885 1032.6619 1047.6900 1052.6251 1072.5828 1087.2895 1093.6696 1144.4049 1162.2705 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