Orca 5.0.2 RELEASE 1 2 3 4 5 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 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 P O O O O O N C C C C C C C H H H H H H H H H H H H H H 1 2 2 2 2 2 3 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 209.0523609999999 AuxInfo=1/0/N:10,14,12,13,9,8,11,7,6,5,3,4,2,1/E:(3,4)(11,12)/CRV:5.3,6.3,7.3,9.1,10.1,14.4/rA:28nP4OOOO1O1NC3C3CC3CCCHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;;s2;s8;s8;s6s7s9;s3;s4;s7;s9;s10;s10;s10;s7;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:-1.6851,.5017,.0797;-.6866,-.4059,-.8115;-2.7843,.8749,-.9964;-2.4383,-.4833,1.0589;-1.028,1.6043,.8084;3.3208,-1.3267,.6118;3.6721,.8647,.2641;.5331,-.8546,-.3172;1.5343,.0257,-.2615;.4888,-2.2933,.0384;2.8988,-.2306,.2401;-2.5189,1.8689,-1.999;-3.2172,-1.6022,.609;5.0255,.8475,.763;1.3331,1.0352,-.5998;-.2056,-2.4535,.8667;1.46,-2.6788,.3214;.1149,-2.8718,-.8083;3.2811,1.7481,-.0201;-2.1692,2.7969,-1.5492;-3.4582,2.0533,-2.5119;-1.7825,1.5088,-2.716;-4.1778,-1.2661,.2229;-3.3816,-2.2356,1.4757;-2.6968,-2.1777,-.1556;5.0626,.6809,1.8402;5.4808,1.8101,.5534;5.6213,.0777,.2757; 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 842 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 118 Dim 641 ENuc 1118.7979102742 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 4.125e-05 Time for diagonalization 0.142 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.072 sec Total time needed 0.216 sec 15 8 8 8 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 209.0523609999999 AuxInfo=1/0/N:10,14,12,13,9,8,11,7,6,5,3,4,2,1/E:(3,4)(11,12)/CRV:5.3,6.3,7.3,9.1,10.1,14.4/rA:28nP4OOOO1O1NC3C3CC3CCCHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;;s2;s8;s8;s6s7s9;s3;s4;s7;s9;s10;s10;s10;s7;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:-1.6851,.5017,.0797;-.6866,-.4059,-.8115;-2.7843,.8749,-.9964;-2.4383,-.4833,1.0589;-1.028,1.6043,.8084;3.3208,-1.3267,.6118;3.6721,.8647,.2641;.5331,-.8546,-.3172;1.5343,.0257,-.2615;.4888,-2.2933,.0384;2.8988,-.2306,.2401;-2.5189,1.8689,-1.999;-3.2172,-1.6022,.609;5.0255,.8475,.763;1.3331,1.0352,-.5998;-.2056,-2.4535,.8667;1.46,-2.6788,.3214;.1149,-2.8718,-.8083;3.2811,1.7481,-.0201;-2.1692,2.7968,-1.5492;-3.4582,2.0533,-2.5119;-1.7825,1.5088,-2.716;-4.1778,-1.2661,.2229;-3.3816,-2.2356,1.4757;-2.6968,-2.1777,-.1556;5.0626,.6809,1.8402;5.4808,1.8101,.5534;5.6213,.0777,.2757; 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" 209.0523609999999 AuxInfo=1/0/N:10,14,12,13,9,8,11,7,6,5,3,4,2,1/E:(3,4)(11,12)/CRV:5.3,6.3,7.3,9.1,10.1,14.4/rA:28nP4OOOO1O1NC3C3CC3CCCHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;;s2;s8;s8;s6s7s9;s3;s4;s7;s9;s10;s10;s10;s7;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:-1.6851,.5017,.0797;-.6866,-.4059,-.8115;-2.7843,.8749,-.9964;-2.4383,-.4833,1.0589;-1.028,1.6043,.8084;3.3208,-1.3267,.6118;3.6721,.8647,.2641;.5331,-.8546,-.3172;1.5343,.0257,-.2615;.4888,-2.2933,.0384;2.8988,-.2306,.2401;-2.5189,1.8689,-1.999;-3.2172,-1.6022,.609;5.0255,.8475,.763;1.3331,1.0352,-.5998;-.2056,-2.4535,.8667;1.46,-2.6788,.3214;.1149,-2.8718,-.8083;3.2811,1.7481,-.0201;-2.1692,2.7969,-1.5492;-3.4582,2.0533,-2.5119;-1.7825,1.5088,-2.716;-4.1778,-1.2661,.2229;-3.3816,-2.2356,1.4757;-2.6968,-2.1777,-.1556;5.0626,.6809,1.8402;5.4808,1.8101,.5534;5.6213,.0777,.2757; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM P O N C H 2.1200 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 1750 GEPOL Volume 1395.6006 GEPOL Surface-area 885.0061 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -1047.62874994 1118.79791027 -2166.42666021 -3661.21246878 1494.78580857 -0.04828565 -2091.42090805 1043.79215812 2.00367563 59.000054106394 59.000054106394 118.000108212787 -81.883339685031 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 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116.4115 116.6135 116.7205 116.7741 117.1445 117.3647 117.5246 117.9663 118.2169 118.6389 118.9060 119.4375 119.8816 120.7624 121.1513 122.2421 122.4405 123.4980 124.5747 124.6374 124.7368 124.8257 125.8998 125.9677 126.4188 126.7010 126.9037 127.1338 127.6119 129.0340 130.1893 130.5776 130.8684 131.1601 132.2401 132.5040 132.6867 132.7416 133.1059 133.9033 134.5369 136.0510 136.6597 136.7710 137.0523 137.1307 137.2727 137.4647 137.5129 138.0062 138.6460 139.0209 139.3520 139.8428 140.1040 140.9797 141.0166 141.3113 141.5604 141.9775 142.4730 142.7587 143.3680 143.4476 143.7221 144.0143 144.1624 144.3458 144.5383 144.8411 145.0650 145.3113 145.5426 145.8566 146.1525 146.3166 146.4611 146.7686 146.8927 147.3885 147.6224 147.9731 148.3805 148.4932 148.7536 149.0242 149.1458 149.3168 149.4414 150.1346 150.8662 151.1301 151.6810 151.9232 151.9911 152.7656 153.2278 153.5199 153.9358 153.9566 154.4017 154.8567 155.3329 155.4687 155.6011 155.8562 156.0690 156.3416 156.9021 157.1635 157.5755 158.6723 160.4352 161.0730 161.5674 163.0772 163.4862 164.0506 165.7077 167.2041 167.9946 168.7039 168.8679 169.7937 169.9967 170.7952 171.8150 175.0283 175.5273 176.4381 176.9748 177.7999 178.4410 179.4994 180.2133 180.8800 181.8511 182.7213 183.5787 184.7563 185.6223 186.0690 187.4653 188.5200 189.8425 190.4282 190.8757 191.5804 191.9232 192.7275 194.7908 195.8016 196.0003 198.1485 199.8577 200.1219 200.5065 201.2094 203.9373 229.9865 233.0584 238.5955 468.5580 621.4892 637.7315 642.0784 642.2639 642.9406 646.3588 648.0927 899.7344 1193.8785 1199.1841 1200.4851 1201.6715 1205.7941 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 P O O O O O N C C C C C C C H H H H H H H H H H H H H H 0.959681 -0.354891 -0.340964 -0.360411 -0.641806 -0.592476 -0.185360 0.247323 -0.243302 -0.265399 0.434387 -0.109497 -0.119957 -0.166888 0.124814 0.112864 0.112382 0.113249 0.180907 0.117716 0.129944 0.126850 0.129985 0.132257 0.125030 0.112854 0.115642 0.105065 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 P O O O O O N C C C C C C C H H H H H H H H H H H H H H 14.0403 8.3549 8.3410 8.3604 8.6418 8.5925 7.1854 5.7527 6.2433 6.2654 5.5656 6.1095 6.1200 6.1669 0.8752 0.8871 0.8876 0.8868 0.8191 0.8823 0.8701 0.8732 0.8700 0.8677 0.8750 0.8871 0.8844 0.8949 15.0000 8.0000 8.0000 8.0000 8.0000 8.0000 7.0000 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 0.9597 -0.3549 -0.3410 -0.3604 -0.6418 -0.5925 -0.1854 0.2473 -0.2433 -0.2654 0.4344 -0.1095 -0.1200 -0.1669 0.1248 0.1129 0.1124 0.1132 0.1809 0.1177 0.1299 0.1268 0.1300 0.1323 0.1250 0.1129 0.1156 0.1051 5.5770 2.0810 2.0962 2.1018 1.9656 1.9121 3.2213 3.7155 3.8856 3.9460 4.1400 3.8273 3.8268 3.9033 1.0228 0.9953 1.0405 0.9984 1.0014 0.9949 0.9889 0.9894 0.9947 0.9881 0.9869 0.9898 0.9980 0.9960 5.5770 2.0810 2.0962 2.1018 1.9656 1.9121 3.2213 3.7155 3.8856 3.9460 4.1400 3.8273 3.8268 3.9033 1.0228 0.9953 1.0405 0.9984 1.0014 0.9949 0.9889 0.9894 0.9947 0.9881 0.9869 0.9898 0.9980 0.9960 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 1.0805 1.2170 1.2356 1.9152 0.8695 0.8603 0.8428 1.7627 1.3224 0.9021 0.9649 1.8019 0.9568 1.0334 0.9661 0.9682 0.9909 0.9776 0.9757 0.9757 0.9786 0.9816 0.9758 0.9728 0.9810 0.9806 0.9824 0 1 0 2 0 3 0 4 1 7 2 11 3 12 5 10 6 10 6 13 6 18 7 8 7 9 8 10 8 14 9 15 9 16 9 17 11 19 11 20 11 21 12 22 12 23 12 24 13 25 13 26 13 27 -0.010946651 -1047.639696587427 5.51825 -6.58912 -1.07087 -2.45511 2.92820 0.47309 -2.85366 0.95446 -1.89920 2.23103 5.67084