Orca 5.0.2 RELEASE 1 2 3 4 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s3p2d1f 5s3p2d1f 5s3p2d1f 3s2p1d 0 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 O O N N C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 1 1 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 168.10849999999994 AuxInfo=1/0/N:13,8,9,11,5,7,6,10,12,4,3,2,1/E:(2,3)/CRV:9.3,12.1/rA:33nOO1NNCCCCCCCC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s4s5;s3;s3;s1;s10;s1s2s4;s11;s5;s5;s6;s6;s7;s7;s4;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s13;s13;s13;/rC:-2.5285,-.6903,.2916;-1.2027,.4915,-1.1048;4.197,-.6052,.2373;-.6479,.1673,1.0749;1.731,-.3144,.545;3.1016,.3335,.4242;.6905,.7092,.9806;5.455,.1156,.2617;4.0708,-1.3138,-1.0217;-3.5563,-.7979,-.7021;-4.4307,.4373,-.7787;-1.4356,.0244,-.0018;-5.0724,.8131,.5479;1.4215,-.7543,-.4063;1.7659,-1.1236,1.2795;3.3011,.8969,1.3407;3.0736,1.0778,-.3917;.9493,1.1072,1.9619;.6797,1.5597,.2982;-.882,-.3529,1.9067;5.5727,.639,1.2115;5.5464,.8611,-.5428;6.29,-.5791,.1642;4.9365,-1.9598,-1.1707;4.0034,-.6417,-1.8912;3.1898,-1.9548,-1.0279;-4.148,-1.6566,-.3843;-3.1239,-1.0378,-1.675;-3.8632,1.2815,-1.1764;-5.2076,.2203,-1.5165;-4.3318,1.1176,1.2882;-5.7633,1.647,.4223;-5.6378,-.0218,.9664; Method DFT(GTOs) Exchange WB97X-D3 Correlation WB97X-D3 PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.195728 ScalDFX 0.000000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on Amount of maximum screened exact exchange 0.804272 Range separation parameter mu (erf(mu*r12)/r12) 0.250000 RI-approximation to the Coulomb term is turned on functions 857 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 104 Dim 683 ENuc 831.6822921804 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 20 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-07 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 3.000e-11 Eh TCut 1.000e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-07 Eh 1-El. energy change 1.000e-04 Eh TolErr 1.000e-07 Smallest eigenvalue 6.805e-05 Time for diagonalization 0.168 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.085 sec Total time needed 0.256 sec 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 168.10849999999994 AuxInfo=1/0/N:13,8,9,11,5,7,6,10,12,4,3,2,1/E:(2,3)/CRV:9.3,12.1/rA:33nOO1NNCCCCCCCC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s4s5;s3;s3;s1;s10;s1s2s4;s11;s5;s5;s6;s6;s7;s7;s4;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s13;s13;s13;/rC:-2.5285,-.6903,.2916;-1.2027,.4915,-1.1048;4.197,-.6052,.2373;-.6479,.1673,1.0749;1.731,-.3144,.545;3.1016,.3335,.4242;.6905,.7092,.9806;5.455,.1156,.2617;4.0708,-1.3138,-1.0217;-3.5563,-.7979,-.7021;-4.4307,.4373,-.7787;-1.4356,.0244,-.0018;-5.0724,.8131,.5479;1.4215,-.7543,-.4063;1.7659,-1.1235,1.2795;3.3011,.8969,1.3407;3.0736,1.0778,-.3917;.9493,1.1072,1.9619;.6797,1.5597,.2982;-.882,-.3529,1.9067;5.5727,.639,1.2115;5.5464,.8611,-.5428;6.29,-.5791,.1642;4.9365,-1.9598,-1.1707;4.0034,-.6417,-1.8912;3.1898,-1.9548,-1.0279;-4.148,-1.6566,-.3843;-3.1239,-1.0378,-1.675;-3.8632,1.2815,-1.1764;-5.2076,.2203,-1.5165;-4.3318,1.1176,1.2882;-5.7633,1.647,.4223;-5.6378,-.0218,.9664; 0 1 wb97x-d3 def2-TZVPP def2/J RIJCOSX DEFGRID2 scfconv7 smallprint printgap noloewdin NOSOSCF MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 168.10849999999994 AuxInfo=1/0/N:13,8,9,11,5,7,6,10,12,4,3,2,1/E:(2,3)/CRV:9.3,12.1/rA:33nOO1NNCCCCCCCC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s4s5;s3;s3;s1;s10;s1s2s4;s11;s5;s5;s6;s6;s7;s7;s4;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s13;s13;s13;/rC:-2.5285,-.6903,.2916;-1.2027,.4915,-1.1048;4.197,-.6052,.2373;-.6479,.1673,1.0749;1.731,-.3144,.545;3.1016,.3335,.4242;.6905,.7092,.9806;5.455,.1156,.2617;4.0708,-1.3138,-1.0217;-3.5563,-.7979,-.7021;-4.4307,.4373,-.7787;-1.4356,.0244,-.0018;-5.0724,.8131,.5479;1.4215,-.7543,-.4063;1.7659,-1.1236,1.2795;3.3011,.8969,1.3407;3.0736,1.0778,-.3917;.9493,1.1072,1.9619;.6797,1.5597,.2982;-.882,-.3529,1.9067;5.5727,.639,1.2115;5.5464,.8611,-.5428;6.29,-.5791,.1642;4.9365,-1.9598,-1.1707;4.0034,-.6417,-1.8912;3.1898,-1.9548,-1.0279;-4.148,-1.6566,-.3843;-3.1239,-1.0378,-1.675;-3.8632,1.2815,-1.1764;-5.2076,.2203,-1.5165;-4.3318,1.1176,1.2882;-5.7633,1.647,.4223;-5.6378,-.0218,.9664; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O N C H 1.5200 1.8900 1.8500 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 2017 GEPOL Volume 1427.2476 GEPOL Surface-area 910.1517 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -615.06032306 831.68229218 -1446.74261524 -2485.30260050 1038.55998526 -0.02674485 -1227.26408931 612.20376625 2.00466602 51.999910097047 51.999910097047 103.999820194095 -59.908794731318 0 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 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59.0181 59.0324 59.5348 59.7007 59.9580 60.3326 60.7968 61.0401 61.3099 61.4205 62.4271 63.1547 63.3814 63.5842 64.3089 64.4725 65.2314 65.5719 65.8818 66.6054 67.3452 68.1189 68.5155 69.3134 69.9304 70.4863 70.6933 70.7383 70.9525 71.1138 71.6677 72.2328 72.2659 72.6802 73.0667 73.3137 73.4935 73.6989 73.9090 74.0671 74.3276 74.8705 75.0458 75.4376 75.7994 76.6302 76.9901 77.1204 77.2002 77.9425 78.3113 78.4054 78.6932 79.0601 79.3246 79.5862 79.7890 79.8482 80.0767 80.2943 80.4170 80.5098 80.7202 80.8590 81.2146 81.3780 81.4666 81.7379 81.9452 82.1886 82.4197 82.5001 82.7698 82.9597 83.5809 83.9040 84.1465 84.4913 84.8417 85.0566 85.2961 85.5837 85.7311 85.9719 86.2228 86.3855 86.4878 86.6904 86.9168 87.2003 87.3681 87.3986 87.6649 87.9100 88.2170 88.5159 88.7009 88.8882 89.2788 89.4117 89.5149 89.6370 89.7540 89.9356 90.0329 90.3194 90.3543 90.6142 90.9264 91.0627 91.4905 91.6597 91.7732 92.0002 92.0883 92.1941 92.6940 93.1406 93.4018 93.6304 94.3607 94.4853 94.7378 94.8745 94.9519 95.1599 95.7754 96.0398 96.4709 96.6834 97.0213 97.2754 97.4829 97.7032 97.8606 98.1621 98.4898 98.8024 99.0206 99.2651 99.6244 99.8383 99.8423 100.1858 100.5642 100.6260 100.6770 100.9911 101.3421 101.6030 101.8126 102.2636 102.3560 102.4487 102.8132 103.0763 103.3886 103.5349 103.9559 104.0921 104.5293 104.6586 105.0025 105.1743 105.5124 105.7686 106.1317 106.3153 106.6897 106.9349 107.0627 107.3126 107.5131 107.7702 108.0876 108.1982 108.4755 108.8552 109.1111 109.2605 109.3740 109.6626 109.8373 110.0032 110.3644 110.5141 110.7649 111.1200 111.4725 111.7326 112.1870 112.5677 112.7332 112.8263 113.1156 113.3087 113.3766 113.5572 113.8050 113.9106 114.3635 114.5394 114.6418 114.7156 115.0787 115.1211 115.2929 115.7459 115.9840 116.3061 116.4970 116.5783 116.8158 117.0083 117.1642 117.4011 117.8359 118.2597 118.3135 118.7155 118.9790 119.0503 119.2066 119.5598 119.6815 120.0205 120.3934 120.6342 120.8066 120.8825 121.0358 121.3247 121.6556 121.9057 122.1947 122.3250 122.7386 122.9497 123.2897 123.8832 124.4825 124.7616 125.1919 125.4981 125.8725 126.4418 127.2644 127.3073 128.0052 128.6820 128.8088 129.0390 129.1954 129.3080 129.9408 130.2135 130.4566 130.8920 131.1964 131.3067 131.7509 132.7246 132.7912 133.2565 133.5436 133.8088 133.9766 134.5003 135.1986 135.4264 135.8463 135.9108 136.1746 136.6710 137.0565 137.1581 137.6709 137.8119 138.4715 138.7314 138.9986 139.2727 139.6086 140.0668 140.2039 140.8173 140.9394 141.3125 141.4899 142.0335 142.5324 142.8460 143.0843 144.0008 144.1393 144.3385 144.5434 144.7816 144.9790 145.4749 146.0130 146.1405 146.7247 146.9012 147.0006 147.6009 147.8405 148.0830 148.3493 148.7045 148.8751 148.9125 149.3069 149.7882 149.9582 150.0806 150.5862 150.9406 151.1470 151.5497 151.8855 152.0914 152.3766 152.4487 152.9160 153.3773 153.5138 153.6005 153.7849 154.5495 154.6505 154.7693 155.2579 155.4103 155.6349 155.7656 155.8243 156.5027 156.9623 157.2760 157.5566 157.8084 158.2447 158.4788 158.6712 158.7640 159.0140 159.2204 159.6020 160.1769 160.3650 160.8231 161.2740 162.2377 162.9465 164.1430 165.8774 166.3774 167.1758 169.2486 169.8426 170.9580 172.9219 174.4692 176.9478 178.0291 178.7432 181.1403 181.1715 186.2825 186.4820 188.2065 193.0735 193.9730 195.6369 199.3803 206.1183 206.9500 637.8110 639.0612 640.2990 640.4045 642.1706 646.0298 646.3739 646.7411 648.0017 895.3080 901.1193 1197.6053 1208.9274 -0.0000000 0 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 O O N N C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.344718 -0.576521 -0.229891 -0.243202 -0.077923 -0.120977 -0.037127 -0.193286 -0.202899 0.019534 -0.105556 0.533795 -0.265657 0.076294 0.063857 0.086105 0.072526 0.106617 0.090706 0.177450 0.098839 0.076119 0.100751 0.101555 0.080088 0.100575 0.112089 0.103774 0.066833 0.075827 0.080421 0.093045 0.080957 0 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 O O N N C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 8.3447 8.5765 7.2299 7.2432 6.0779 6.1210 6.0371 6.1933 6.2029 5.9805 6.1056 5.4662 6.2657 0.9237 0.9361 0.9139 0.9275 0.8934 0.9093 0.8225 0.9012 0.9239 0.8992 0.8984 0.9199 0.8994 0.8879 0.8962 0.9332 0.9242 0.9196 0.9070 0.9190 8.0000 8.0000 7.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.3447 -0.5765 -0.2299 -0.2432 -0.0779 -0.1210 -0.0371 -0.1933 -0.2029 0.0195 -0.1056 0.5338 -0.2657 0.0763 0.0639 0.0861 0.0725 0.1066 0.0907 0.1775 0.0988 0.0761 0.1008 0.1016 0.0801 0.1006 0.1121 0.1038 0.0668 0.0758 0.0804 0.0930 0.0810 2.0561 1.9172 2.8938 3.2010 3.7915 3.9522 3.8800 3.9287 3.9312 3.8515 3.8628 4.2829 3.9257 1.0243 1.0292 1.0011 1.0076 1.0044 1.0179 1.0141 0.9962 1.0035 0.9951 0.9950 1.0032 0.9942 0.9969 1.0165 1.0226 1.0131 1.0089 1.0046 1.0011 2.0561 1.9172 2.8938 3.2010 3.7915 3.9522 3.8800 3.9287 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